CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108847_p0_t0 (9471)

Formula C₃₀H₃₃N₅O₄S

MW 559.68

InChIKey KBBXXVKUKBWTIG-JNNWHWNFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 74

Number_Heavy_Atoms 40

Number_Rings 4

Number_Bonds 77

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 9

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 3.6

logP 4.9745

PSA 153.47

MR 162.909

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 7.30524

PM7_Total_Energy_ev -6415.4931

PM7_Electronic_Energy_ev -68145.18084

PM7_Dipole_Debye 3.96355

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.554

PM7_LUMO_Energy_ev -0.889

PM7_COSMO_Area_square_ang 510.68

PM7_COSMO_Volue_cubic_ang 692.87

PM7_Electron_Affinity_ev 0.889

PM7_Ionization_Energy_ev 8.554

PM7_Energy_Gap_ev 7.665

PM7_Global_Hardness_ev 3.8325

PM7_Global_Softness_ev 0.2609262883235486

PM7_Chemical_Potential_ev -4.7215

PM7_Electronigativity_ev 4.7215

PM7_Back_Donation_Energy_ev -0.958125

PM7_Electrophilicity_ev 2.9083577625570776

OPENEYE_Name (1~{Z},2~{S})-2-[[(1~{S})-1-benzyl-2-[benzyl(methyl)amino]-2-oxo-ethyl]carbamoyl]-~{N}-[(2-nitrophenyl)methyl]pyrrolidine-1-carboximidothioic acid

SMILES c1ccc(cc1)CC(C(=O)N(C)Cc2ccccc2)NC(=O)C3CCCN3C(=NCc4ccccc4[N+](=O)[O-])S

Canonical_SMILES O=C([C@@H](NC(=O)[C@@H]1CCCN1/C(=N/Cc1ccccc1[N](=O)O)/S)Cc1ccccc1)N(Cc1ccccc1)C

InChI 1/C30H33N5O4S/c1-33(21-23-13-6-3-7-14-23)29(37)25(19-22-11-4-2-5-12-22)32-28(36)27-17-10-18-34(27)30(40)31-20-24-15-8-9-16-26(24)35(38)39/h2-9,11-16,25,27H,10,17-21H2,1H3,(H,31,40)(H,32,36)/f/h32,40H

InChI_3D 1S/C30H34N5O4S/c1-33(21-23-13-6-3-7-14-23)29(37)25(19-22-11-4-2-5-12-22)32-28(36)27-17-10-18-34(27)30(40)31-20-24-15-8-9-16-26(24)35(38)39/h2-9,11-16,25,27H,10,17-21H2,1H3,(H,31,40)(H,32,36)(H,38,39)/t25-,27-/m0/s1

AuxInfo 1/1/N:26,1,2,3,4,5,6,7,8,22,9,10,11,12,13,14,23,24,27,28,29,15,16,17,30,18,25,19,20,21,31,33,34,32,35,37,38,36,39,40/E:(4,5)(6,7)(11,12)(13,14)(38,39)/F:m/E:m/CRV:35.5/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+O-OOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;d7;s3;d4;s5;d6;s7;s8;d9s10;d11s12;d13;d14s17;;;;;s22;s22;s19s23;;s15;s17;s16;s20s27;w21s28;s21s24s25;s19s30;s20s26s29;s18;s35;d19;d20;d35;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s22;s22;s23;s23;s24;s24;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s33;s40;/rC:2.6899,-3.9302,0;10.0174,-1.0442,0;2.1011,-3.1218,0;3.6849,-3.8303,0;9.209,-1.633,0;9.9174,-.0492,0;2.2312,6.5453,0;1.3674,7.0491,0;2.5116,-2.2042,0;4.0953,-2.9127,0;8.2914,-1.2225,0;8.9999,.3613,0;2.2327,5.5453,0;.4961,6.5477,0;3.5107,-2.095,0;8.1822,-.2233,0;1.3615,5.0439,0;.4888,5.5426,0;2.9108,.2372,0;5.5465,.007,0;.4993,2.5426,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;6.2537,1.588,0;4.2253,-.4976,0;1.363,4.0439,0;7.2694,.185,0;4.6336,.4153,0;1.3645,3.0439,0;.5008,1.5426,0;3.7208,.8236,0;6.3565,.5933,0;-.378,5.0438,0;-1.2433,5.5451,0;3.0136,-.7575,0;5.6493,-.9877,0;-.3794,4.0438,0;-.3675,3.0413,0;2.4857,-4.3866,0;10.4738,-1.2484,0;1.6038,-3.1739,0;3.9775,-4.2357,0;9.2611,-2.1302,0;10.3229,.2434,0;2.6646,6.7947,0;1.3688,7.5491,0;2.2172,-1.8001,0;4.5928,-2.8628,0;7.8873,-1.5169,0;8.9499,.8588,0;2.6657,5.2953,0;.0642,6.7996,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;5.7564,1.5366,0;6.7511,1.6394,0;6.2023,2.0854,0;3.7689,-.2934,0;4.6817,-.7017,0;1.863,4.0447,0;.863,4.0432,0;7.0652,-.2714,0;7.4735,.6414,0;4.8378,.8717,0;3.6694,1.321,0;-.8001,2.7906,0;

Duplicates CHEMBL108847_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108847_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108847_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108847_p0_t0.sdf

Formula	C₃₀H₃₃N₅O₄S
MW	559.68
InChIKey	KBBXXVKUKBWTIG-JNNWHWNFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	74
Number_Heavy_Atoms	40
Number_Rings	4
Number_Bonds	77
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	9
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	3.6
logP	4.9745
PSA	153.47
MR	162.909
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	7.30524
PM7_Total_Energy_ev	-6415.4931
PM7_Electronic_Energy_ev	-68145.18084
PM7_Dipole_Debye	3.96355
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.554
PM7_LUMO_Energy_ev	-0.889
PM7_COSMO_Area_square_ang	510.68
PM7_COSMO_Volue_cubic_ang	692.87
PM7_Electron_Affinity_ev	0.889
PM7_Ionization_Energy_ev	8.554
PM7_Energy_Gap_ev	7.665
PM7_Global_Hardness_ev	3.8325
PM7_Global_Softness_ev	0.2609262883235486
PM7_Chemical_Potential_ev	-4.7215
PM7_Electronigativity_ev	4.7215
PM7_Back_Donation_Energy_ev	-0.958125
PM7_Electrophilicity_ev	2.9083577625570776
OPENEYE_Name	(1~{Z},2~{S})-2-[[(1~{S})-1-benzyl-2-[benzyl(methyl)amino]-2-oxo-ethyl]carbamoyl]-~{N}-[(2-nitrophenyl)methyl]pyrrolidine-1-carboximidothioic acid
SMILES	c1ccc(cc1)CC(C(=O)N(C)Cc2ccccc2)NC(=O)C3CCCN3C(=NCc4ccccc4[N+](=O)[O-])S
Canonical_SMILES	O=C([C@@H](NC(=O)[C@@H]1CCCN1/C(=N/Cc1ccccc1[N](=O)O)/S)Cc1ccccc1)N(Cc1ccccc1)C
InChI	1/C30H33N5O4S/c1-33(21-23-13-6-3-7-14-23)29(37)25(19-22-11-4-2-5-12-22)32-28(36)27-17-10-18-34(27)30(40)31-20-24-15-8-9-16-26(24)35(38)39/h2-9,11-16,25,27H,10,17-21H2,1H3,(H,31,40)(H,32,36)/f/h32,40H
InChI_3D	1S/C30H34N5O4S/c1-33(21-23-13-6-3-7-14-23)29(37)25(19-22-11-4-2-5-12-22)32-28(36)27-17-10-18-34(27)30(40)31-20-24-15-8-9-16-26(24)35(38)39/h2-9,11-16,25,27H,10,17-21H2,1H3,(H,31,40)(H,32,36)(H,38,39)/t25-,27-/m0/s1
AuxInfo	1/1/N:26,1,2,3,4,5,6,7,8,22,9,10,11,12,13,14,23,24,27,28,29,15,16,17,30,18,25,19,20,21,31,33,34,32,35,37,38,36,39,40/E:(4,5)(6,7)(11,12)(13,14)(38,39)/F:m/E:m/CRV:35.5/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+O-OOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;d7;s3;d4;s5;d6;s7;s8;d9s10;d11s12;d13;d14s17;;;;;s22;s22;s19s23;;s15;s17;s16;s20s27;w21s28;s21s24s25;s19s30;s20s26s29;s18;s35;d19;d20;d35;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s22;s22;s23;s23;s24;s24;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s33;s40;/rC:2.6899,-3.9302,0;10.0174,-1.0442,0;2.1011,-3.1218,0;3.6849,-3.8303,0;9.209,-1.633,0;9.9174,-.0492,0;2.2312,6.5453,0;1.3674,7.0491,0;2.5116,-2.2042,0;4.0953,-2.9127,0;8.2914,-1.2225,0;8.9999,.3613,0;2.2327,5.5453,0;.4961,6.5477,0;3.5107,-2.095,0;8.1822,-.2233,0;1.3615,5.0439,0;.4888,5.5426,0;2.9108,.2372,0;5.5465,.007,0;.4993,2.5426,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;6.2537,1.588,0;4.2253,-.4976,0;1.363,4.0439,0;7.2694,.185,0;4.6336,.4153,0;1.3645,3.0439,0;.5008,1.5426,0;3.7208,.8236,0;6.3565,.5933,0;-.378,5.0438,0;-1.2433,5.5451,0;3.0136,-.7575,0;5.6493,-.9877,0;-.3794,4.0438,0;-.3675,3.0413,0;2.4857,-4.3866,0;10.4738,-1.2484,0;1.6038,-3.1739,0;3.9775,-4.2357,0;9.2611,-2.1302,0;10.3229,.2434,0;2.6646,6.7947,0;1.3688,7.5491,0;2.2172,-1.8001,0;4.5928,-2.8628,0;7.8873,-1.5169,0;8.9499,.8588,0;2.6657,5.2953,0;.0642,6.7996,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;5.7564,1.5366,0;6.7511,1.6394,0;6.2023,2.0854,0;3.7689,-.2934,0;4.6817,-.7017,0;1.863,4.0447,0;.863,4.0432,0;7.0652,-.2714,0;7.4735,.6414,0;4.8378,.8717,0;3.6694,1.321,0;-.8001,2.7906,0;
Duplicates	CHEMBL108847_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108847_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108847_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108847_p0_t0.sdf