CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104375_p7 (4546)

Formula C₃₄H₄₂N₅O₅S

MW 632.8

InChIKey KMGABVMIQPZZHU-MBXOHBDJNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 87

Number_Heavy_Atoms 45

Number_Rings 4

Number_Bonds 90

Rotat_Bonds 18

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 10

HB_Donor 6

HB_Acceptor 5

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 10

Lipinski_Violations 2

XLogP3 0

XLogP 2.83

logP 4.2198

PSA 192.53

MR 178.756

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -34.53777

PM7_Total_Energy_ev -7322.81775

PM7_Electronic_Energy_ev -81879.43541

PM7_Dipole_Debye 2.8575

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.671

PM7_LUMO_Energy_ev -3.746

PM7_COSMO_Area_square_ang 585.66

PM7_COSMO_Volue_cubic_ang 797.71

PM7_Electron_Affinity_ev 3.746

PM7_Ionization_Energy_ev 11.671

PM7_Energy_Gap_ev 7.925

PM7_Global_Hardness_ev 3.9625

PM7_Global_Softness_ev 0.25236593059936907

PM7_Chemical_Potential_ev -7.7085

PM7_Electronigativity_ev 7.7085

PM7_Back_Donation_Energy_ev -0.990625

PM7_Electrophilicity_ev 7.497914479495268

OPENEYE_Name (2~{R},4~{S})-~{N}-[(1~{R},2~{R})-4-amino-1-benzyl-2-hydroxy-4-oxo-butyl]-2-[(1~{R})-2-(benzylamino)-2-oxo-1-[(2-phenylacetyl)amino]ethyl]-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)NC(Cc4ccccc4)C(CC(=O)N)O

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

InChI 1/C34H41N5O5S/c1-34(2)30(32(44)37-25(26(40)20-27(35)41)18-22-12-6-3-7-13-22)39-33(45-34)29(31(43)36-21-24-16-10-5-11-17-24)38-28(42)19-23-14-8-4-9-15-23/h3-17,25-26,29-30,33,39-40H,18-21H2,1-2H3,(H2,35,41)(H,36,43)(H,37,44)(H,38,42)/p+1/fC34H42N5O5S/h36-39H,35H2/q+1

InChI_3D 1S/C34H41N5O5S/c1-34(2)30(32(44)37-25(26(40)20-27(35)41)18-22-12-6-3-7-13-22)39-33(45-34)29(31(43)36-21-24-16-10-5-11-17-24)38-28(42)19-23-14-8-4-9-15-23/h3-17,25-26,29-30,33,39-40H,18-21H2,1-2H3,(H2,35,41)(H,36,43)(H,37,44)(H,38,42)/p+1/t25-,26-,29-,30+,33-/m1/s1

AuxInfo 1/1/N:26,27,2,1,3,6,7,4,5,8,9,12,13,10,11,14,15,29,28,31,30,17,16,18,33,34,21,20,32,23,22,19,24,25,36,38,37,39,35,44,42,41,43,40,45/E:(1,2)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/F:m/E:m/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;s4;d5;s6;d7;s8;d9;d10s11;d12s13;d14s15;;;;;s19;;s23;s25;s25;s16s20;s17;s18;s21;s22s24;s29;s31s33;s23s24;s21;s19s33;s22s30;s20s32;d19;d20;d21;d22;s34;s24s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s23;s24;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s33;s34;s35;s36;s36;s37;s38;s39;s44;s35;/rC:3.8244,7.0206,0;-4.5133,-3.7379,0;7.0171,-.193,0;4.3261,6.1555,0;2.8244,7.0245,0;-4.1084,-2.8235,0;-3.9286,-4.5492,0;6.152,-.6947,0;7.021,.807,0;3.8226,5.2854,0;2.3209,6.1544,0;-3.1086,-2.7194,0;-2.9288,-4.445,0;5.282,-.1912,0;6.151,1.3105,0;2.8175,5.2805,0;-2.5137,-3.5296,0;5.2771,.8139,0;.1814,-1.7406,0;1.8157,3.5495,0;2.4593,-3.0113,0;2.6795,1.3165,0;;1.3131,.9519,0;-.3065,.9519,0;-1.9057,.2411,0;-.8077,1.8172,0;2.3166,4.415,0;-1.5191,-3.4259,0;4.4115,1.3148,0;1.4647,-3.115,0;1.814,1.8174,0;-.5245,-3.3223,0;.4701,-3.2186,0;1.0014,0,0;3.0464,-3.8208,0;-.6282,-2.3276,0;3.546,1.8157,0;2.3148,2.6829,0;1.0946,-2.1481,0;.8157,3.5505,0;2.8669,-2.0981,0;2.6785,.3165,0;.5738,-4.2132,0;.5007,1.5426,0;4.0749,7.4533,0;-5.0106,-3.7898,0;7.4499,-.4435,0;4.8261,6.1557,0;2.5755,7.4581,0;-4.4025,-2.4192,0;-4.133,-5.0055,0;6.1522,-1.1947,0;7.4546,1.0559,0;4.0734,4.8529,0;1.8209,6.1564,0;-2.9062,-2.2622,0;-2.6364,-4.8506,0;4.8495,-.442,0;6.153,1.8105,0;-.4893,-.1031,0;1.7695,.7478,0;-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;2.7494,4.1646,0;1.8838,4.6654,0;-1.5709,-2.9286,0;-1.4673,-3.9232,0;4.1611,.882,0;4.662,1.7476,0;1.5165,-3.6123,0;1.4129,-2.6177,0;1.3812,2.0679,0;-.4727,-3.8196,0;.4183,-2.7213,0;1.4903,-.1047,0;2.8426,-4.2774,0;3.5437,-3.769,0;-1.0847,-2.1239,0;3.5465,2.3157,0;2.8148,2.6824,0;1.0304,-4.417,0;.9488,-.4972,0;

Duplicates CHEMBL104375_p7;CHEMBL319872_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104375_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104375_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104375_p7.sdf

Formula	C₃₄H₄₂N₅O₅S
MW	632.8
InChIKey	KMGABVMIQPZZHU-MBXOHBDJNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	87
Number_Heavy_Atoms	45
Number_Rings	4
Number_Bonds	90
Rotat_Bonds	18
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	10
HB_Donor	6
HB_Acceptor	5
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	10
Lipinski_Violations	2
XLogP3	0
XLogP	2.83
logP	4.2198
PSA	192.53
MR	178.756
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-34.53777
PM7_Total_Energy_ev	-7322.81775
PM7_Electronic_Energy_ev	-81879.43541
PM7_Dipole_Debye	2.8575
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.671
PM7_LUMO_Energy_ev	-3.746
PM7_COSMO_Area_square_ang	585.66
PM7_COSMO_Volue_cubic_ang	797.71
PM7_Electron_Affinity_ev	3.746
PM7_Ionization_Energy_ev	11.671
PM7_Energy_Gap_ev	7.925
PM7_Global_Hardness_ev	3.9625
PM7_Global_Softness_ev	0.25236593059936907
PM7_Chemical_Potential_ev	-7.7085
PM7_Electronigativity_ev	7.7085
PM7_Back_Donation_Energy_ev	-0.990625
PM7_Electrophilicity_ev	7.497914479495268
OPENEYE_Name	(2~{R},4~{S})-~{N}-[(1~{R},2~{R})-4-amino-1-benzyl-2-hydroxy-4-oxo-butyl]-2-[(1~{R})-2-(benzylamino)-2-oxo-1-[(2-phenylacetyl)amino]ethyl]-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)NC(Cc4ccccc4)C(CC(=O)N)O
Canonical_SMILES	NC(=O)C[C@H]([C@H](NC(=O)[C@@H]1[NH2+][C@H](SC1(C)C)[C@@H](C(=O)NCc1ccccc1)NC(=O)Cc1ccccc1)Cc1ccccc1)O
InChI	1/C34H41N5O5S/c1-34(2)30(32(44)37-25(26(40)20-27(35)41)18-22-12-6-3-7-13-22)39-33(45-34)29(31(43)36-21-24-16-10-5-11-17-24)38-28(42)19-23-14-8-4-9-15-23/h3-17,25-26,29-30,33,39-40H,18-21H2,1-2H3,(H2,35,41)(H,36,43)(H,37,44)(H,38,42)/p+1/fC34H42N5O5S/h36-39H,35H2/q+1
InChI_3D	1S/C34H41N5O5S/c1-34(2)30(32(44)37-25(26(40)20-27(35)41)18-22-12-6-3-7-13-22)39-33(45-34)29(31(43)36-21-24-16-10-5-11-17-24)38-28(42)19-23-14-8-4-9-15-23/h3-17,25-26,29-30,33,39-40H,18-21H2,1-2H3,(H2,35,41)(H,36,43)(H,37,44)(H,38,42)/p+1/t25-,26-,29-,30+,33-/m1/s1
AuxInfo	1/1/N:26,27,2,1,3,6,7,4,5,8,9,12,13,10,11,14,15,29,28,31,30,17,16,18,33,34,21,20,32,23,22,19,24,25,36,38,37,39,35,44,42,41,43,40,45/E:(1,2)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/F:m/E:m/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;s4;d5;s6;d7;s8;d9;d10s11;d12s13;d14s15;;;;;s19;;s23;s25;s25;s16s20;s17;s18;s21;s22s24;s29;s31s33;s23s24;s21;s19s33;s22s30;s20s32;d19;d20;d21;d22;s34;s24s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s23;s24;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s33;s34;s35;s36;s36;s37;s38;s39;s44;s35;/rC:3.8244,7.0206,0;-4.5133,-3.7379,0;7.0171,-.193,0;4.3261,6.1555,0;2.8244,7.0245,0;-4.1084,-2.8235,0;-3.9286,-4.5492,0;6.152,-.6947,0;7.021,.807,0;3.8226,5.2854,0;2.3209,6.1544,0;-3.1086,-2.7194,0;-2.9288,-4.445,0;5.282,-.1912,0;6.151,1.3105,0;2.8175,5.2805,0;-2.5137,-3.5296,0;5.2771,.8139,0;.1814,-1.7406,0;1.8157,3.5495,0;2.4593,-3.0113,0;2.6795,1.3165,0;;1.3131,.9519,0;-.3065,.9519,0;-1.9057,.2411,0;-.8077,1.8172,0;2.3166,4.415,0;-1.5191,-3.4259,0;4.4115,1.3148,0;1.4647,-3.115,0;1.814,1.8174,0;-.5245,-3.3223,0;.4701,-3.2186,0;1.0014,0,0;3.0464,-3.8208,0;-.6282,-2.3276,0;3.546,1.8157,0;2.3148,2.6829,0;1.0946,-2.1481,0;.8157,3.5505,0;2.8669,-2.0981,0;2.6785,.3165,0;.5738,-4.2132,0;.5007,1.5426,0;4.0749,7.4533,0;-5.0106,-3.7898,0;7.4499,-.4435,0;4.8261,6.1557,0;2.5755,7.4581,0;-4.4025,-2.4192,0;-4.133,-5.0055,0;6.1522,-1.1947,0;7.4546,1.0559,0;4.0734,4.8529,0;1.8209,6.1564,0;-2.9062,-2.2622,0;-2.6364,-4.8506,0;4.8495,-.442,0;6.153,1.8105,0;-.4893,-.1031,0;1.7695,.7478,0;-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;2.7494,4.1646,0;1.8838,4.6654,0;-1.5709,-2.9286,0;-1.4673,-3.9232,0;4.1611,.882,0;4.662,1.7476,0;1.5165,-3.6123,0;1.4129,-2.6177,0;1.3812,2.0679,0;-.4727,-3.8196,0;.4183,-2.7213,0;1.4903,-.1047,0;2.8426,-4.2774,0;3.5437,-3.769,0;-1.0847,-2.1239,0;3.5465,2.3157,0;2.8148,2.6824,0;1.0304,-4.417,0;.9488,-.4972,0;
Duplicates	CHEMBL104375_p7;CHEMBL319872_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104375_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104375_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104375_p7.sdf