CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105851_p7 (6099)

Formula C₃₈H₅₆N₈O₆S₂

MW 785.03

InChIKey YPQFZEWXZJFGOG-HNGSJNERNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 110

Number_Heavy_Atoms 54

Number_Rings 4

Number_Bonds 113

Rotat_Bonds 23

Unbranched_Chain 4

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 1.84

logP 3.9968

PSA 258.42

MR 220.469

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 57.5716

PM7_Total_Energy_ev -9027.07679

PM7_Electronic_Energy_ev -125350.13779

PM7_Dipole_Debye 4.49481

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.678

PM7_LUMO_Energy_ev -5.896

PM7_COSMO_Area_square_ang 621.52

PM7_COSMO_Volue_cubic_ang 967.65

PM7_Electron_Affinity_ev 5.896

PM7_Ionization_Energy_ev 13.678

PM7_Energy_Gap_ev 7.782

PM7_Global_Hardness_ev 3.891

PM7_Global_Softness_ev 0.2570033410434336

PM7_Chemical_Potential_ev -9.787

PM7_Electronigativity_ev 9.787

PM7_Back_Donation_Energy_ev -0.97275

PM7_Electrophilicity_ev 12.308579928039064

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

SMILES c1ccc(cc1)CC(=O)NC(C(=O)NCC)C2[NH2+]C(C(S2)(C)C)C(=O)NCCNC(=O)C3C(SC([NH2+]3)C(C(=O)NCC)NC(=O)Cc4ccccc4)(C)C

Canonical_SMILES CCNC(=O)[C@H]([C@@H]1[NH2+][C@H](C(S1)(C)C)C(=O)NCCNC(=O)[C@@H]1[NH2+][C@H](SC1(C)C)[C@@H](C(=O)NCC)NC(=O)Cc1ccccc1)NC(=O)Cc1ccccc1

InChI 1/C38H54N8O6S2/c1-7-39-31(49)27(43-25(47)21-23-15-11-9-12-16-23)35-45-29(37(3,4)53-35)33(51)41-19-20-42-34(52)30-38(5,6)54-36(46-30)28(32(50)40-8-2)44-26(48)22-24-17-13-10-14-18-24/h9-18,27-30,35-36,45-46H,7-8,19-22H2,1-6H3,(H,39,49)(H,40,50)(H,41,51)(H,42,52)(H,43,47)(H,44,48)/p+2/fC38H56N8O6S2/h39-46H/q+2

InChI_3D 1S/C38H54N8O6S2/c1-7-39-31(49)27(43-25(47)21-23-15-11-9-12-16-23)35-45-29(37(3,4)53-35)33(51)41-19-20-42-34(52)30-38(5,6)54-36(46-30)28(32(50)40-8-2)44-26(48)22-24-17-13-10-14-18-24/h9-18,27-30,35-36,45-46H,7-8,19-22H2,1-6H3,(H,39,49)(H,40,50)(H,41,51)(H,42,52)(H,43,47)(H,44,48)/p+2/t27-,28-,29+,30+,35-,36-/m1/s1

AuxInfo 1/1/N:29,30,25,26,27,28,33,34,1,2,3,4,5,6,7,8,9,10,35,36,31,32,11,12,15,16,37,38,19,20,17,18,13,14,21,22,23,24,43,44,41,42,45,46,39,40,49,50,51,52,47,48,53,54/E:(1,2)(3,4,5,6)(7,8)(9,10)(11,12,13,14)(15,16,17,18)(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)/gE:(1,2)(3,4)(5,6)/F:m/E:m/rA:110cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+NNNNNNOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;;;s13;s14;;;s19;s20;s23;s23;s24;s24;;;s11s15;s12s16;s29;s30;;s35;s17s21;s18s22;s19s21;s20s22;s13s35;s14s36;s17s33;s18s34;s15s37;s16s38;d13;d14;d15;d16;d17;d18;s21s23;s22s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s20;s21;s22;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s38;s39;s40;s41;s42;s43;s44;s45;s46;s39;s40;/rC:3.8244,7.0206,0;-12.9518,-2.7384,0;4.3261,6.1555,0;2.8244,7.0245,0;-12.2853,-3.484,0;-12.6448,-1.7866,0;3.8226,5.2854,0;2.3209,6.1544,0;-11.302,-3.2758,0;-11.6614,-1.5784,0;2.8175,5.2805,0;-10.985,-2.3219,0;.1814,-1.7406,0;-4.1772,-1.6921,0;1.8157,3.5495,0;-9.0284,-1.9076,0;2.6795,1.3165,0;-7.1743,-3.4224,0;;-5.0904,-1.2845,0;1.3131,.9519,0;-6.4032,-2.2369,0;-.3065,.9519,0;-5.9,-.6974,0;-1.9057,.2411,0;-1.1836,2.4662,0;-4.7275,.6017,0;-6.5668,.0478,0;5.2771,.8139,0;-7.5037,-6.0475,0;2.3166,4.415,0;-10.0067,-2.1147,0;4.4115,1.3148,0;-7.7108,-5.0692,0;-1.5413,-1.9201,0;-2.4545,-1.5126,0;1.814,1.8174,0;-7.3815,-2.4441,0;1.0014,0,0;-5.4016,-2.2364,0;-.6282,-2.3276,0;-3.3677,-1.105,0;3.546,1.8157,0;-7.918,-4.0909,0;2.3148,2.6829,0;-8.3598,-2.6512,0;1.0946,-2.1481,0;-4.0736,-2.6867,0;.8157,3.5505,0;-8.7186,-.9567,0;2.6785,.3165,0;-6.2235,-3.7321,0;.5007,1.5426,0;-6.7123,-1.2812,0;4.0749,7.4533,0;-13.4409,-2.842,0;4.8261,6.1557,0;2.5755,7.4581,0;-12.4409,-3.9592,0;-12.9796,-1.4153,0;4.0734,4.8529,0;1.8209,6.1564,0;-10.9688,-3.6486,0;-11.5079,-1.1025,0;-.4893,-.1031,0;-4.8404,-.8515,0;1.7695,.7478,0;-6.351,-2.7342,0;-1.7026,-.2158,0;-2.1087,.698,0;-2.3626,.038,0;-1.6163,2.2156,0;-.751,2.7168,0;-1.4342,2.8989,0;-4.3563,.2667,0;-5.0987,.9367,0;-4.3925,.9729,0;-6.9394,-.2856,0;-6.1941,.3812,0;-6.9001,.4204,0;5.5275,1.2467,0;5.0266,.3812,0;5.7098,.5635,0;-7.9928,-6.1511,0;-7.0145,-5.944,0;-7.4001,-6.5367,0;2.7494,4.1646,0;1.8838,4.6654,0;-9.9031,-2.6039,0;-10.1103,-1.6256,0;4.1611,.882,0;4.662,1.7476,0;-7.2217,-4.9656,0;-8.2,-5.1728,0;-1.3376,-1.4635,0;-1.7451,-2.3767,0;-2.6583,-1.9691,0;-2.2508,-1.056,0;1.3812,2.0679,0;-7.4851,-1.9549,0;1.4903,-.1047,0;-5.454,-2.7336,0;-.5763,-2.825,0;-3.4195,-.6077,0;3.5465,2.3157,0;-8.3934,-3.9361,0;2.8148,2.6824,0;-8.5147,-3.1266,0;.9488,-.4972,0;-4.9126,-2.3408,0;

Duplicates CHEMBL105851_p7;CHEMBL318379_s0_p7;CHEMBL340368_s0_p7;CHEMBL2021323_m2_p7;CHEMBL2021324_m2_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105851_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105851_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105851_p7.sdf

Formula	C₃₈H₅₆N₈O₆S₂
MW	785.03
InChIKey	YPQFZEWXZJFGOG-HNGSJNERNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	110
Number_Heavy_Atoms	54
Number_Rings	4
Number_Bonds	113
Rotat_Bonds	23
Unbranched_Chain	4
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	1.84
logP	3.9968
PSA	258.42
MR	220.469
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	57.5716
PM7_Total_Energy_ev	-9027.07679
PM7_Electronic_Energy_ev	-125350.13779
PM7_Dipole_Debye	4.49481
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.678
PM7_LUMO_Energy_ev	-5.896
PM7_COSMO_Area_square_ang	621.52
PM7_COSMO_Volue_cubic_ang	967.65
PM7_Electron_Affinity_ev	5.896
PM7_Ionization_Energy_ev	13.678
PM7_Energy_Gap_ev	7.782
PM7_Global_Hardness_ev	3.891
PM7_Global_Softness_ev	0.2570033410434336
PM7_Chemical_Potential_ev	-9.787
PM7_Electronigativity_ev	9.787
PM7_Back_Donation_Energy_ev	-0.97275
PM7_Electrophilicity_ev	12.308579928039064
OPENEYE_Name	(2~{R},4~{S})-2-[(1~{R})-2-(ethylamino)-2-oxo-1-[(2-phenylacetyl)amino]ethyl]-~{N}-[2-[[(2~{R},4~{S})-2-[(1~{R})-2-(ethylamino)-2-oxo-1-[(2-phenylacetyl)amino]ethyl]-5,5-dimethyl-thiazolidin-3-ium-4-carbonyl]amino]ethyl]-5,5-dimethyl-thiazolidin-3-ium-4-carboxamide
SMILES	c1ccc(cc1)CC(=O)NC(C(=O)NCC)C2[NH2+]C(C(S2)(C)C)C(=O)NCCNC(=O)C3C(SC([NH2+]3)C(C(=O)NCC)NC(=O)Cc4ccccc4)(C)C
Canonical_SMILES	CCNC(=O)[C@H]([C@@H]1[NH2+][C@H](C(S1)(C)C)C(=O)NCCNC(=O)[C@@H]1[NH2+][C@H](SC1(C)C)[C@@H](C(=O)NCC)NC(=O)Cc1ccccc1)NC(=O)Cc1ccccc1
InChI	1/C38H54N8O6S2/c1-7-39-31(49)27(43-25(47)21-23-15-11-9-12-16-23)35-45-29(37(3,4)53-35)33(51)41-19-20-42-34(52)30-38(5,6)54-36(46-30)28(32(50)40-8-2)44-26(48)22-24-17-13-10-14-18-24/h9-18,27-30,35-36,45-46H,7-8,19-22H2,1-6H3,(H,39,49)(H,40,50)(H,41,51)(H,42,52)(H,43,47)(H,44,48)/p+2/fC38H56N8O6S2/h39-46H/q+2
InChI_3D	1S/C38H54N8O6S2/c1-7-39-31(49)27(43-25(47)21-23-15-11-9-12-16-23)35-45-29(37(3,4)53-35)33(51)41-19-20-42-34(52)30-38(5,6)54-36(46-30)28(32(50)40-8-2)44-26(48)22-24-17-13-10-14-18-24/h9-18,27-30,35-36,45-46H,7-8,19-22H2,1-6H3,(H,39,49)(H,40,50)(H,41,51)(H,42,52)(H,43,47)(H,44,48)/p+2/t27-,28-,29+,30+,35-,36-/m1/s1
AuxInfo	1/1/N:29,30,25,26,27,28,33,34,1,2,3,4,5,6,7,8,9,10,35,36,31,32,11,12,15,16,37,38,19,20,17,18,13,14,21,22,23,24,43,44,41,42,45,46,39,40,49,50,51,52,47,48,53,54/E:(1,2)(3,4,5,6)(7,8)(9,10)(11,12,13,14)(15,16,17,18)(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)/gE:(1,2)(3,4)(5,6)/F:m/E:m/rA:110cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+NNNNNNOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;;;s13;s14;;;s19;s20;s23;s23;s24;s24;;;s11s15;s12s16;s29;s30;;s35;s17s21;s18s22;s19s21;s20s22;s13s35;s14s36;s17s33;s18s34;s15s37;s16s38;d13;d14;d15;d16;d17;d18;s21s23;s22s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s20;s21;s22;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s38;s39;s40;s41;s42;s43;s44;s45;s46;s39;s40;/rC:3.8244,7.0206,0;-12.9518,-2.7384,0;4.3261,6.1555,0;2.8244,7.0245,0;-12.2853,-3.484,0;-12.6448,-1.7866,0;3.8226,5.2854,0;2.3209,6.1544,0;-11.302,-3.2758,0;-11.6614,-1.5784,0;2.8175,5.2805,0;-10.985,-2.3219,0;.1814,-1.7406,0;-4.1772,-1.6921,0;1.8157,3.5495,0;-9.0284,-1.9076,0;2.6795,1.3165,0;-7.1743,-3.4224,0;;-5.0904,-1.2845,0;1.3131,.9519,0;-6.4032,-2.2369,0;-.3065,.9519,0;-5.9,-.6974,0;-1.9057,.2411,0;-1.1836,2.4662,0;-4.7275,.6017,0;-6.5668,.0478,0;5.2771,.8139,0;-7.5037,-6.0475,0;2.3166,4.415,0;-10.0067,-2.1147,0;4.4115,1.3148,0;-7.7108,-5.0692,0;-1.5413,-1.9201,0;-2.4545,-1.5126,0;1.814,1.8174,0;-7.3815,-2.4441,0;1.0014,0,0;-5.4016,-2.2364,0;-.6282,-2.3276,0;-3.3677,-1.105,0;3.546,1.8157,0;-7.918,-4.0909,0;2.3148,2.6829,0;-8.3598,-2.6512,0;1.0946,-2.1481,0;-4.0736,-2.6867,0;.8157,3.5505,0;-8.7186,-.9567,0;2.6785,.3165,0;-6.2235,-3.7321,0;.5007,1.5426,0;-6.7123,-1.2812,0;4.0749,7.4533,0;-13.4409,-2.842,0;4.8261,6.1557,0;2.5755,7.4581,0;-12.4409,-3.9592,0;-12.9796,-1.4153,0;4.0734,4.8529,0;1.8209,6.1564,0;-10.9688,-3.6486,0;-11.5079,-1.1025,0;-.4893,-.1031,0;-4.8404,-.8515,0;1.7695,.7478,0;-6.351,-2.7342,0;-1.7026,-.2158,0;-2.1087,.698,0;-2.3626,.038,0;-1.6163,2.2156,0;-.751,2.7168,0;-1.4342,2.8989,0;-4.3563,.2667,0;-5.0987,.9367,0;-4.3925,.9729,0;-6.9394,-.2856,0;-6.1941,.3812,0;-6.9001,.4204,0;5.5275,1.2467,0;5.0266,.3812,0;5.7098,.5635,0;-7.9928,-6.1511,0;-7.0145,-5.944,0;-7.4001,-6.5367,0;2.7494,4.1646,0;1.8838,4.6654,0;-9.9031,-2.6039,0;-10.1103,-1.6256,0;4.1611,.882,0;4.662,1.7476,0;-7.2217,-4.9656,0;-8.2,-5.1728,0;-1.3376,-1.4635,0;-1.7451,-2.3767,0;-2.6583,-1.9691,0;-2.2508,-1.056,0;1.3812,2.0679,0;-7.4851,-1.9549,0;1.4903,-.1047,0;-5.454,-2.7336,0;-.5763,-2.825,0;-3.4195,-.6077,0;3.5465,2.3157,0;-8.3934,-3.9361,0;2.8148,2.6824,0;-8.5147,-3.1266,0;.9488,-.4972,0;-4.9126,-2.3408,0;
Duplicates	CHEMBL105851_p7;CHEMBL318379_s0_p7;CHEMBL340368_s0_p7;CHEMBL2021323_m2_p7;CHEMBL2021324_m2_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105851_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105851_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105851_p7.sdf