CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104509_s0_p7 (4688)

Formula C₄₉H₆₂N₈O₆S₂

MW 923.2

InChIKey XMIJDZJXXSLMTK-YAKSIFSGNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 127

Number_Heavy_Atoms 65

Number_Rings 6

Number_Bonds 132

Rotat_Bonds 26

Unbranched_Chain 5

Chiral_Centers 6

ONatoms 14

HB_Donor 8

HB_Acceptor 6

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 14

Lipinski_Violations 3

XLogP3 0

XLogP 4.92

logP 6.7475

PSA 258.42

MR 264.636

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 125.11692

PM7_Total_Energy_ev -10458.47754

PM7_Electronic_Energy_ev -143671.63961

PM7_Dipole_Debye 11.01069

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.038

PM7_LUMO_Energy_ev -5.748

PM7_COSMO_Area_square_ang 809.36

PM7_COSMO_Volue_cubic_ang 1185.23

PM7_Electron_Affinity_ev 5.748

PM7_Ionization_Energy_ev 13.038

PM7_Energy_Gap_ev 7.29

PM7_Global_Hardness_ev 3.645

PM7_Global_Softness_ev 0.27434842249657065

PM7_Chemical_Potential_ev -9.393

PM7_Electronigativity_ev 9.393

PM7_Back_Donation_Energy_ev -0.91125

PM7_Electrophilicity_ev 12.102667901234568

OPENEYE_Name (2~{R},4~{S})-2-[(1~{R})-2-(benzylamino)-2-oxo-1-[(2-phenylacetyl)amino]ethyl]-~{N}-[3-[[(2~{R},4~{S})-2-[(1~{S})-2-(benzylamino)-2-oxo-1-[(2-phenylacetyl)amino]ethyl]-5,5-dimethyl-thiazolidin-3-ium-4-carbonyl]amino]propyl]-5,5-dimethyl-thiazolidin-3-ium-4-carboxamide

SMILES c1ccc(cc1)CC(=O)NC(C(=O)NCc2ccccc2)C3[NH2+]C(C(S3)(C)C)C(=O)NCCCNC(=O)C4C(SC([NH2+]4)C(C(=O)NCc5ccccc5)NC(=O)Cc6ccccc6)(C)C

Canonical_SMILES O=C(N[C@H]([C@@H]1[NH2+][C@H](C(S1)(C)C)C(=O)NCCCNC(=O)[C@@H]1[NH2+][C@H](SC1(C)C)[C@@H](C(=O)NCc1ccccc1)NC(=O)Cc1ccccc1)C(=O)NCc1ccccc1)Cc1ccccc1

InChI 1/C49H60N8O6S2/c1-48(2)40(56-46(64-48)38(42(60)52-30-34-22-13-7-14-23-34)54-36(58)28-32-18-9-5-10-19-32)44(62)50-26-17-27-51-45(63)41-49(3,4)65-47(57-41)39(43(61)53-31-35-24-15-8-16-25-35)55-37(59)29-33-20-11-6-12-21-33/h5-16,18-25,38-41,46-47,56-57H,17,26-31H2,1-4H3,(H,50,62)(H,51,63)(H,52,60)(H,53,61)(H,54,58)(H,55,59)/p+2/fC49H62N8O6S2/h50-57H/q+2

InChI_3D 1S/C49H60N8O6S2/c1-48(2)40(56-46(64-48)38(42(60)52-30-34-22-13-7-14-23-34)54-36(58)28-32-18-9-5-10-19-32)44(62)50-26-17-27-51-45(63)41-49(3,4)65-47(57-41)39(43(61)53-31-35-24-15-8-16-25-35)55-37(59)29-33-20-11-6-12-21-33/h5-16,18-25,38-41,46-47,56-57H,17,26-31H2,1-4H3,(H,50,62)(H,51,63)(H,52,60)(H,53,61)(H,54,58)(H,55,59)/p+2/t38-,39+,40-,41-,46+,47+/m0/s1

AuxInfo 1/1/N:37,38,39,40,1,2,3,4,5,6,7,8,9,10,11,12,45,13,14,15,16,17,18,19,20,46,47,41,42,43,44,21,22,23,24,27,28,48,49,31,32,29,30,25,26,33,34,35,36,52,53,54,55,56,57,50,51,60,61,62,63,58,59,64,65/E:(1,2,3,4)(5,6)(7,8)(9,10,11,12)(13,14,15,16)(18,19,20,21)(22,23,24,25)(26,27)(28,29)(30,31)(32,33)(34,35)(36,37)(38,39)(40,41)(42,43)(44,45)(46,47)(48,49)(50,51)(52,53)(54,55)(56,57)(58,59)(60,61)(62,63)(64,65)/gE:(1,2)(3,4)(5,6)/F:m/E:m/rA:127cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+NNNNNNOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s1;d2;s2;d3;s3;d4;s4;s5;d6;s7;d8;s9;d10;s11;d12;d13s14;d15s16;d17s18;d19s20;;;;;;;s25;s26;;;s31;s32;s35;s35;s36;s36;s21s27;s22s28;s23;s24;;s45;s45;s29s33;s30s34;s31s33;s32s34;s25s46;s26s47;s29s43;s30s44;s27s48;s28s49;d25;d26;d27;d28;d29;d30;s33s35;s34s36;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s31;s32;s33;s34;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;s46;s46;s47;s47;s48;s49;s50;s51;s52;s53;s54;s55;s56;s57;s50;s51;/rC:3.8244,7.0206,0;4.348,-14.7149,0;7.0171,-.193,0;5.9848,-6.9981,0;4.3261,6.1555,0;2.8244,7.0245,0;4.6605,-13.765,0;3.3703,-14.925,0;6.152,-.6947,0;7.021,.807,0;5.0349,-6.6856,0;6.1948,-7.9758,0;3.8226,5.2854,0;2.3209,6.1544,0;3.9885,-13.0175,0;2.6983,-14.1774,0;5.282,-.1912,0;6.151,1.3105,0;4.2874,-7.3576,0;5.4473,-8.6479,0;2.8175,5.2805,0;3.004,-13.2199,0;5.2771,.8139,0;4.4898,-8.3422,0;.1814,-1.7406,0;-1.0231,-6.8932,0;1.8157,3.5495,0;1.6668,-11.7326,0;2.6795,1.3165,0;2.0517,-9.3695,0;;-.8417,-8.6337,0;1.3131,.9519,0;.6394,-9.2945,0;-.3065,.9519,0;-.9454,-9.6284,0;-1.9057,.2411,0;-.8077,1.8172,0;-2.6567,-9.2626,0;-1.2574,-10.5785,0;2.3166,4.415,0;2.3354,-12.4762,0;4.4115,1.3148,0;3.7461,-9.0107,0;-.4209,-4.3169,0;-.5245,-3.3223,0;-.3172,-5.3115,0;1.814,1.8174,0;1.308,-10.0381,0;1.0014,0,0;.1382,-8.4273,0;-.6282,-2.3276,0;-.2136,-6.3061,0;3.546,1.8157,0;3.0025,-9.6793,0;2.3148,2.6829,0;1.9766,-10.7818,0;1.0946,-2.1481,0;-1.9363,-6.4856,0;.8157,3.5505,0;.6885,-11.9398,0;2.6785,.3165,0;1.8445,-8.3912,0;.5007,1.5426,0;-.0337,-10.04,0;4.0749,7.4533,0;4.6823,-15.0868,0;7.4499,-.4435,0;6.3567,-6.6638,0;4.8261,6.1557,0;2.5755,7.4581,0;5.1498,-13.6621,0;3.2161,-15.4006,0;6.1522,-1.1947,0;7.4546,1.0559,0;4.932,-6.1963,0;6.6705,-8.13,0;4.0734,4.8529,0;1.8209,6.1564,0;4.1448,-12.5425,0;2.2094,-14.2825,0;4.8495,-.442,0;6.153,1.8105,0;3.8124,-7.2013,0;5.5523,-9.1367,0;-.4893,-.1031,0;-1.3417,-8.6337,0;1.7695,.7478,0;1.044,-9.0006,0;-1.7026,-.2158,0;-2.1087,.698,0;-2.3626,.038,0;-1.2404,1.5666,0;-.375,2.0678,0;-1.0583,2.2499,0;-2.5522,-8.7736,0;-2.7612,-9.7515,0;-3.1457,-9.1581,0;-1.7324,-10.4224,0;-.7824,-10.7345,0;-1.4134,-11.0535,0;2.7494,4.1646,0;1.8838,4.6654,0;2.7072,-12.142,0;1.9636,-12.8105,0;4.1611,.882,0;4.662,1.7476,0;3.4119,-8.6389,0;4.0804,-9.3826,0;-.9182,-4.3687,0;.0765,-4.265,0;-.0272,-3.2704,0;-1.0218,-3.3741,0;-.8145,-5.3633,0;.1801,-5.2597,0;1.3812,2.0679,0;.9362,-10.3724,0;1.4903,-.1047,0;.595,-8.224,0;-1.0847,-2.1239,0;.243,-6.5099,0;3.5465,2.3157,0;3.1061,-10.1684,0;2.8148,2.6824,0;2.4657,-10.6782,0;.9488,-.4972,0;-.0159,-7.9516,0;

Duplicates CHEMBL104509_s0_p7;CHEMBL318844_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104509_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104509_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104509_s0_p7.sdf

Formula	C₄₉H₆₂N₈O₆S₂
MW	923.2
InChIKey	XMIJDZJXXSLMTK-YAKSIFSGNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	127
Number_Heavy_Atoms	65
Number_Rings	6
Number_Bonds	132
Rotat_Bonds	26
Unbranched_Chain	5
Chiral_Centers	6
ONatoms	14
HB_Donor	8
HB_Acceptor	6
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	14
Lipinski_Violations	3
XLogP3	0
XLogP	4.92
logP	6.7475
PSA	258.42
MR	264.636
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	125.11692
PM7_Total_Energy_ev	-10458.47754
PM7_Electronic_Energy_ev	-143671.63961
PM7_Dipole_Debye	11.01069
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.038
PM7_LUMO_Energy_ev	-5.748
PM7_COSMO_Area_square_ang	809.36
PM7_COSMO_Volue_cubic_ang	1185.23
PM7_Electron_Affinity_ev	5.748
PM7_Ionization_Energy_ev	13.038
PM7_Energy_Gap_ev	7.29
PM7_Global_Hardness_ev	3.645
PM7_Global_Softness_ev	0.27434842249657065
PM7_Chemical_Potential_ev	-9.393
PM7_Electronigativity_ev	9.393
PM7_Back_Donation_Energy_ev	-0.91125
PM7_Electrophilicity_ev	12.102667901234568
OPENEYE_Name	(2~{R},4~{S})-2-[(1~{R})-2-(benzylamino)-2-oxo-1-[(2-phenylacetyl)amino]ethyl]-~{N}-[3-[[(2~{R},4~{S})-2-[(1~{S})-2-(benzylamino)-2-oxo-1-[(2-phenylacetyl)amino]ethyl]-5,5-dimethyl-thiazolidin-3-ium-4-carbonyl]amino]propyl]-5,5-dimethyl-thiazolidin-3-ium-4-carboxamide
SMILES	c1ccc(cc1)CC(=O)NC(C(=O)NCc2ccccc2)C3[NH2+]C(C(S3)(C)C)C(=O)NCCCNC(=O)C4C(SC([NH2+]4)C(C(=O)NCc5ccccc5)NC(=O)Cc6ccccc6)(C)C
Canonical_SMILES	O=C(N[C@H]([C@@H]1[NH2+][C@H](C(S1)(C)C)C(=O)NCCCNC(=O)[C@@H]1[NH2+][C@H](SC1(C)C)[C@@H](C(=O)NCc1ccccc1)NC(=O)Cc1ccccc1)C(=O)NCc1ccccc1)Cc1ccccc1
InChI	1/C49H60N8O6S2/c1-48(2)40(56-46(64-48)38(42(60)52-30-34-22-13-7-14-23-34)54-36(58)28-32-18-9-5-10-19-32)44(62)50-26-17-27-51-45(63)41-49(3,4)65-47(57-41)39(43(61)53-31-35-24-15-8-16-25-35)55-37(59)29-33-20-11-6-12-21-33/h5-16,18-25,38-41,46-47,56-57H,17,26-31H2,1-4H3,(H,50,62)(H,51,63)(H,52,60)(H,53,61)(H,54,58)(H,55,59)/p+2/fC49H62N8O6S2/h50-57H/q+2
InChI_3D	1S/C49H60N8O6S2/c1-48(2)40(56-46(64-48)38(42(60)52-30-34-22-13-7-14-23-34)54-36(58)28-32-18-9-5-10-19-32)44(62)50-26-17-27-51-45(63)41-49(3,4)65-47(57-41)39(43(61)53-31-35-24-15-8-16-25-35)55-37(59)29-33-20-11-6-12-21-33/h5-16,18-25,38-41,46-47,56-57H,17,26-31H2,1-4H3,(H,50,62)(H,51,63)(H,52,60)(H,53,61)(H,54,58)(H,55,59)/p+2/t38-,39+,40-,41-,46+,47+/m0/s1
AuxInfo	1/1/N:37,38,39,40,1,2,3,4,5,6,7,8,9,10,11,12,45,13,14,15,16,17,18,19,20,46,47,41,42,43,44,21,22,23,24,27,28,48,49,31,32,29,30,25,26,33,34,35,36,52,53,54,55,56,57,50,51,60,61,62,63,58,59,64,65/E:(1,2,3,4)(5,6)(7,8)(9,10,11,12)(13,14,15,16)(18,19,20,21)(22,23,24,25)(26,27)(28,29)(30,31)(32,33)(34,35)(36,37)(38,39)(40,41)(42,43)(44,45)(46,47)(48,49)(50,51)(52,53)(54,55)(56,57)(58,59)(60,61)(62,63)(64,65)/gE:(1,2)(3,4)(5,6)/F:m/E:m/rA:127cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+NNNNNNOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s1;d2;s2;d3;s3;d4;s4;s5;d6;s7;d8;s9;d10;s11;d12;d13s14;d15s16;d17s18;d19s20;;;;;;;s25;s26;;;s31;s32;s35;s35;s36;s36;s21s27;s22s28;s23;s24;;s45;s45;s29s33;s30s34;s31s33;s32s34;s25s46;s26s47;s29s43;s30s44;s27s48;s28s49;d25;d26;d27;d28;d29;d30;s33s35;s34s36;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s31;s32;s33;s34;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;s46;s46;s47;s47;s48;s49;s50;s51;s52;s53;s54;s55;s56;s57;s50;s51;/rC:3.8244,7.0206,0;4.348,-14.7149,0;7.0171,-.193,0;5.9848,-6.9981,0;4.3261,6.1555,0;2.8244,7.0245,0;4.6605,-13.765,0;3.3703,-14.925,0;6.152,-.6947,0;7.021,.807,0;5.0349,-6.6856,0;6.1948,-7.9758,0;3.8226,5.2854,0;2.3209,6.1544,0;3.9885,-13.0175,0;2.6983,-14.1774,0;5.282,-.1912,0;6.151,1.3105,0;4.2874,-7.3576,0;5.4473,-8.6479,0;2.8175,5.2805,0;3.004,-13.2199,0;5.2771,.8139,0;4.4898,-8.3422,0;.1814,-1.7406,0;-1.0231,-6.8932,0;1.8157,3.5495,0;1.6668,-11.7326,0;2.6795,1.3165,0;2.0517,-9.3695,0;;-.8417,-8.6337,0;1.3131,.9519,0;.6394,-9.2945,0;-.3065,.9519,0;-.9454,-9.6284,0;-1.9057,.2411,0;-.8077,1.8172,0;-2.6567,-9.2626,0;-1.2574,-10.5785,0;2.3166,4.415,0;2.3354,-12.4762,0;4.4115,1.3148,0;3.7461,-9.0107,0;-.4209,-4.3169,0;-.5245,-3.3223,0;-.3172,-5.3115,0;1.814,1.8174,0;1.308,-10.0381,0;1.0014,0,0;.1382,-8.4273,0;-.6282,-2.3276,0;-.2136,-6.3061,0;3.546,1.8157,0;3.0025,-9.6793,0;2.3148,2.6829,0;1.9766,-10.7818,0;1.0946,-2.1481,0;-1.9363,-6.4856,0;.8157,3.5505,0;.6885,-11.9398,0;2.6785,.3165,0;1.8445,-8.3912,0;.5007,1.5426,0;-.0337,-10.04,0;4.0749,7.4533,0;4.6823,-15.0868,0;7.4499,-.4435,0;6.3567,-6.6638,0;4.8261,6.1557,0;2.5755,7.4581,0;5.1498,-13.6621,0;3.2161,-15.4006,0;6.1522,-1.1947,0;7.4546,1.0559,0;4.932,-6.1963,0;6.6705,-8.13,0;4.0734,4.8529,0;1.8209,6.1564,0;4.1448,-12.5425,0;2.2094,-14.2825,0;4.8495,-.442,0;6.153,1.8105,0;3.8124,-7.2013,0;5.5523,-9.1367,0;-.4893,-.1031,0;-1.3417,-8.6337,0;1.7695,.7478,0;1.044,-9.0006,0;-1.7026,-.2158,0;-2.1087,.698,0;-2.3626,.038,0;-1.2404,1.5666,0;-.375,2.0678,0;-1.0583,2.2499,0;-2.5522,-8.7736,0;-2.7612,-9.7515,0;-3.1457,-9.1581,0;-1.7324,-10.4224,0;-.7824,-10.7345,0;-1.4134,-11.0535,0;2.7494,4.1646,0;1.8838,4.6654,0;2.7072,-12.142,0;1.9636,-12.8105,0;4.1611,.882,0;4.662,1.7476,0;3.4119,-8.6389,0;4.0804,-9.3826,0;-.9182,-4.3687,0;.0765,-4.265,0;-.0272,-3.2704,0;-1.0218,-3.3741,0;-.8145,-5.3633,0;.1801,-5.2597,0;1.3812,2.0679,0;.9362,-10.3724,0;1.4903,-.1047,0;.595,-8.224,0;-1.0847,-2.1239,0;.243,-6.5099,0;3.5465,2.3157,0;3.1061,-10.1684,0;2.8148,2.6824,0;2.4657,-10.6782,0;.9488,-.4972,0;-.0159,-7.9516,0;
Duplicates	CHEMBL104509_s0_p7;CHEMBL318844_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104509_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104509_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104509_s0_p7.sdf