CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104525_p7 (4709)

Formula C₃₆H₅₀N₆O₈S₂

MW 758.95

InChIKey CMJNUODSZAGDEG-LCVWMCDWNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 102

Number_Heavy_Atoms 52

Number_Rings 4

Number_Bonds 105

Rotat_Bonds 21

Unbranched_Chain 4

Chiral_Centers 6

ONatoms 14

HB_Donor 6

HB_Acceptor 6

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 14

Lipinski_Violations 3

XLogP3 0

XLogP 1.96

logP 3.2888

PSA 252.82

MR 207.422

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 5.22223

PM7_Total_Energy_ev -8917.1905

PM7_Electronic_Energy_ev -118422.687

PM7_Dipole_Debye 5.43151

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.897

PM7_LUMO_Energy_ev -5.827

PM7_COSMO_Area_square_ang 586.14

PM7_COSMO_Volue_cubic_ang 911.92

PM7_Electron_Affinity_ev 5.827

PM7_Ionization_Energy_ev 13.897

PM7_Energy_Gap_ev 8.07

PM7_Global_Hardness_ev 4.035

PM7_Global_Softness_ev 0.24783147459727387

PM7_Chemical_Potential_ev -9.862

PM7_Electronigativity_ev 9.862

PM7_Back_Donation_Energy_ev -1.00875

PM7_Electrophilicity_ev 12.05192614622057

OPENEYE_Name methyl (2~{R})-2-[(2~{R},4~{S})-4-[2-[[(2~{R},4~{S})-2-[(1~{R})-2-methoxy-2-oxo-1-[(2-phenylacetyl)amino]ethyl]-5,5-dimethyl-thiazolidin-3-ium-4-carbonyl]amino]ethylcarbamoyl]-5,5-dimethyl-thiazolidin-3-ium-2-yl]-2-[(2-phenylacetyl)amino]acetate

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

Canonical_SMILES COC(=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)OC)NC(=O)Cc1ccccc1)NC(=O)Cc1ccccc1

InChI 1/C36H48N6O8S2/c1-35(2)27(41-31(51-35)25(33(47)49-5)39-23(43)19-21-13-9-7-10-14-21)29(45)37-17-18-38-30(46)28-36(3,4)52-32(42-28)26(34(48)50-6)40-24(44)20-22-15-11-8-12-16-22/h7-16,25-28,31-32,41-42H,17-20H2,1-6H3,(H,37,45)(H,38,46)(H,39,43)(H,40,44)/p+2/fC36H50N6O8S2/h37-42H/q+2

InChI_3D 1S/C36H48N6O8S2/c1-35(2)27(41-31(51-35)25(33(47)49-5)39-23(43)19-21-13-9-7-10-14-21)29(45)37-17-18-38-30(46)28-36(3,4)52-32(42-28)26(34(48)50-6)40-24(44)20-22-15-11-8-12-16-22/h7-16,25-28,31-32,41-42H,17-20H2,1-6H3,(H,37,45)(H,38,46)(H,39,43)(H,40,44)/p+2/t25-,26-,27-,28-,31+,32+/m0/s1

AuxInfo 1/1/N:25,26,27,28,29,30,1,2,3,4,5,6,7,8,9,10,33,34,31,32,11,12,15,16,35,36,19,20,13,14,21,22,17,18,23,24,39,40,41,42,37,38,45,46,43,44,47,48,49,50,51,52/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)/gE:(1,2)(3,4)/F:m/E:m/rA:102cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+NNNNOOOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;;;s13;s14;;;s19;s20;s23;s23;s24;s24;;;s11s15;s12s16;;s33;s17s21;s18s22;s19s21;s20s22;s13s33;s14s34;s15s35;s16s36;d13;d14;d15;d16;d17;d18;s17s29;s18s30;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;s36;s37;s38;s39;s40;s41;s42;s37;s38;/rC:3.8244,7.0206,0;-5.2232,-14.5629,0;4.3261,6.1555,0;2.8244,7.0245,0;-5.7248,-13.6978,0;-4.2231,-14.5668,0;3.8226,5.2854,0;2.3209,6.1544,0;-5.2213,-12.8277,0;-3.7197,-13.6968,0;2.8175,5.2805,0;-4.2162,-12.8228,0;.1814,-1.7406,0;-1.1267,-5.8986,0;1.8157,3.5495,0;-3.2145,-11.0918,0;2.6795,1.3165,0;-4.0782,-8.8589,0;;-1.0231,-6.8932,0;1.3131,.9519,0;-2.3362,-7.8451,0;-.3065,.9519,0;-.7166,-7.8451,0;-1.9057,.2411,0;-.8077,1.8172,0;.8826,-7.1343,0;-.2154,-8.7104,0;4.4115,1.3148,0;-5.8103,-8.8571,0;2.3166,4.415,0;-3.7153,-11.9573,0;-.5245,-3.3223,0;-.4209,-4.3169,0;1.814,1.8174,0;-3.2127,-9.3597,0;1.0014,0,0;-2.0245,-6.8932,0;-.6282,-2.3276,0;-.3172,-5.3115,0;2.3148,2.6829,0;-3.7136,-10.2253,0;1.0946,-2.1481,0;-2.0399,-5.491,0;.8157,3.5505,0;-2.2145,-11.0928,0;2.6785,.3165,0;-4.0772,-7.8589,0;3.546,1.8157,0;-4.9448,-9.358,0;.5007,1.5426,0;-1.5238,-8.4358,0;4.0749,7.4533,0;-5.4736,-14.9956,0;4.8261,6.1557,0;2.5755,7.4581,0;-6.2248,-13.698,0;-3.9742,-15.0004,0;4.0734,4.8529,0;1.8209,6.1564,0;-5.4722,-12.3952,0;-3.2197,-13.6987,0;-.4893,-.1031,0;-.5338,-6.7901,0;1.7695,.7478,0;-2.7926,-7.6409,0;-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;1.0856,-7.5912,0;1.3395,-6.9312,0;.6795,-6.6774,0;.2173,-8.4598,0;-.648,-8.961,0;.0352,-9.1431,0;4.662,1.7476,0;4.1611,.882,0;4.8443,1.0644,0;-6.0607,-9.2899,0;-5.5599,-8.4244,0;-6.2431,-8.6067,0;2.7494,4.1646,0;1.8838,4.6654,0;-4.1481,-11.7069,0;-3.2826,-12.2077,0;-.0272,-3.2704,0;-1.0218,-3.3741,0;-.9182,-4.3687,0;.0765,-4.265,0;1.3812,2.0679,0;-2.78,-9.6102,0;1.4903,-.1047,0;-2.5134,-6.7885,0;-1.0847,-2.1239,0;.1394,-5.5153,0;2.8148,2.6824,0;-4.2136,-10.2248,0;.9488,-.4972,0;-1.9719,-6.3959,0;

Duplicates CHEMBL104525_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104525_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104525_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104525_p7.sdf

Formula	C₃₆H₅₀N₆O₈S₂
MW	758.95
InChIKey	CMJNUODSZAGDEG-LCVWMCDWNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	102
Number_Heavy_Atoms	52
Number_Rings	4
Number_Bonds	105
Rotat_Bonds	21
Unbranched_Chain	4
Chiral_Centers	6
ONatoms	14
HB_Donor	6
HB_Acceptor	6
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	14
Lipinski_Violations	3
XLogP3	0
XLogP	1.96
logP	3.2888
PSA	252.82
MR	207.422
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	5.22223
PM7_Total_Energy_ev	-8917.1905
PM7_Electronic_Energy_ev	-118422.687
PM7_Dipole_Debye	5.43151
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.897
PM7_LUMO_Energy_ev	-5.827
PM7_COSMO_Area_square_ang	586.14
PM7_COSMO_Volue_cubic_ang	911.92
PM7_Electron_Affinity_ev	5.827
PM7_Ionization_Energy_ev	13.897
PM7_Energy_Gap_ev	8.07
PM7_Global_Hardness_ev	4.035
PM7_Global_Softness_ev	0.24783147459727387
PM7_Chemical_Potential_ev	-9.862
PM7_Electronigativity_ev	9.862
PM7_Back_Donation_Energy_ev	-1.00875
PM7_Electrophilicity_ev	12.05192614622057
OPENEYE_Name	methyl (2~{R})-2-[(2~{R},4~{S})-4-[2-[[(2~{R},4~{S})-2-[(1~{R})-2-methoxy-2-oxo-1-[(2-phenylacetyl)amino]ethyl]-5,5-dimethyl-thiazolidin-3-ium-4-carbonyl]amino]ethylcarbamoyl]-5,5-dimethyl-thiazolidin-3-ium-2-yl]-2-[(2-phenylacetyl)amino]acetate
SMILES	c1ccc(cc1)CC(=O)NC(C(=O)OC)C2[NH2+]C(C(S2)(C)C)C(=O)NCCNC(=O)C3C(SC([NH2+]3)C(C(=O)OC)NC(=O)Cc4ccccc4)(C)C
Canonical_SMILES	COC(=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)OC)NC(=O)Cc1ccccc1)NC(=O)Cc1ccccc1
InChI	1/C36H48N6O8S2/c1-35(2)27(41-31(51-35)25(33(47)49-5)39-23(43)19-21-13-9-7-10-14-21)29(45)37-17-18-38-30(46)28-36(3,4)52-32(42-28)26(34(48)50-6)40-24(44)20-22-15-11-8-12-16-22/h7-16,25-28,31-32,41-42H,17-20H2,1-6H3,(H,37,45)(H,38,46)(H,39,43)(H,40,44)/p+2/fC36H50N6O8S2/h37-42H/q+2
InChI_3D	1S/C36H48N6O8S2/c1-35(2)27(41-31(51-35)25(33(47)49-5)39-23(43)19-21-13-9-7-10-14-21)29(45)37-17-18-38-30(46)28-36(3,4)52-32(42-28)26(34(48)50-6)40-24(44)20-22-15-11-8-12-16-22/h7-16,25-28,31-32,41-42H,17-20H2,1-6H3,(H,37,45)(H,38,46)(H,39,43)(H,40,44)/p+2/t25-,26-,27-,28-,31+,32+/m0/s1
AuxInfo	1/1/N:25,26,27,28,29,30,1,2,3,4,5,6,7,8,9,10,33,34,31,32,11,12,15,16,35,36,19,20,13,14,21,22,17,18,23,24,39,40,41,42,37,38,45,46,43,44,47,48,49,50,51,52/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)/gE:(1,2)(3,4)/F:m/E:m/rA:102cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+NNNNOOOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;;;s13;s14;;;s19;s20;s23;s23;s24;s24;;;s11s15;s12s16;;s33;s17s21;s18s22;s19s21;s20s22;s13s33;s14s34;s15s35;s16s36;d13;d14;d15;d16;d17;d18;s17s29;s18s30;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;s36;s37;s38;s39;s40;s41;s42;s37;s38;/rC:3.8244,7.0206,0;-5.2232,-14.5629,0;4.3261,6.1555,0;2.8244,7.0245,0;-5.7248,-13.6978,0;-4.2231,-14.5668,0;3.8226,5.2854,0;2.3209,6.1544,0;-5.2213,-12.8277,0;-3.7197,-13.6968,0;2.8175,5.2805,0;-4.2162,-12.8228,0;.1814,-1.7406,0;-1.1267,-5.8986,0;1.8157,3.5495,0;-3.2145,-11.0918,0;2.6795,1.3165,0;-4.0782,-8.8589,0;;-1.0231,-6.8932,0;1.3131,.9519,0;-2.3362,-7.8451,0;-.3065,.9519,0;-.7166,-7.8451,0;-1.9057,.2411,0;-.8077,1.8172,0;.8826,-7.1343,0;-.2154,-8.7104,0;4.4115,1.3148,0;-5.8103,-8.8571,0;2.3166,4.415,0;-3.7153,-11.9573,0;-.5245,-3.3223,0;-.4209,-4.3169,0;1.814,1.8174,0;-3.2127,-9.3597,0;1.0014,0,0;-2.0245,-6.8932,0;-.6282,-2.3276,0;-.3172,-5.3115,0;2.3148,2.6829,0;-3.7136,-10.2253,0;1.0946,-2.1481,0;-2.0399,-5.491,0;.8157,3.5505,0;-2.2145,-11.0928,0;2.6785,.3165,0;-4.0772,-7.8589,0;3.546,1.8157,0;-4.9448,-9.358,0;.5007,1.5426,0;-1.5238,-8.4358,0;4.0749,7.4533,0;-5.4736,-14.9956,0;4.8261,6.1557,0;2.5755,7.4581,0;-6.2248,-13.698,0;-3.9742,-15.0004,0;4.0734,4.8529,0;1.8209,6.1564,0;-5.4722,-12.3952,0;-3.2197,-13.6987,0;-.4893,-.1031,0;-.5338,-6.7901,0;1.7695,.7478,0;-2.7926,-7.6409,0;-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;1.0856,-7.5912,0;1.3395,-6.9312,0;.6795,-6.6774,0;.2173,-8.4598,0;-.648,-8.961,0;.0352,-9.1431,0;4.662,1.7476,0;4.1611,.882,0;4.8443,1.0644,0;-6.0607,-9.2899,0;-5.5599,-8.4244,0;-6.2431,-8.6067,0;2.7494,4.1646,0;1.8838,4.6654,0;-4.1481,-11.7069,0;-3.2826,-12.2077,0;-.0272,-3.2704,0;-1.0218,-3.3741,0;-.9182,-4.3687,0;.0765,-4.265,0;1.3812,2.0679,0;-2.78,-9.6102,0;1.4903,-.1047,0;-2.5134,-6.7885,0;-1.0847,-2.1239,0;.1394,-5.5153,0;2.8148,2.6824,0;-4.2136,-10.2248,0;.9488,-.4972,0;-1.9719,-6.3959,0;
Duplicates	CHEMBL104525_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104525_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104525_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104525_p7.sdf