CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109168_p0_t0 (9828)

Formula C₂₉H₃₃N₃O₂S

MW 487.66

InChIKey JNRNSEGOJLSRAH-UKPSDQQKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 71

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.91

logP 5.2444

PSA 92.73

MR 149.45

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 3.371

PM7_Total_Energy_ev -5332.43229

PM7_Electronic_Energy_ev -54878.44734

PM7_Dipole_Debye 3.48778

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.359

PM7_LUMO_Energy_ev -0.717

PM7_COSMO_Area_square_ang 469.19

PM7_COSMO_Volue_cubic_ang 627.9

PM7_Electron_Affinity_ev 0.717

PM7_Ionization_Energy_ev 8.359

PM7_Energy_Gap_ev 7.642

PM7_Global_Hardness_ev 3.821

PM7_Global_Softness_ev 0.26171159382360637

PM7_Chemical_Potential_ev -4.538

PM7_Electronigativity_ev 4.538

PM7_Back_Donation_Energy_ev -0.95525

PM7_Electrophilicity_ev 2.694771525778592

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

SMILES c1ccc(cc1)CC(Cc2ccccc2)NC(=O)C3CCCN3C(=NCc4ccccc4OC)S

Canonical_SMILES COc1ccccc1C/N=C(/N1CCC[C@H]1C(=O)NC(Cc1ccccc1)Cc1ccccc1)S

InChI 1/C29H33N3O2S/c1-34-27-17-9-8-15-24(27)21-30-29(35)32-18-10-16-26(32)28(33)31-25(19-22-11-4-2-5-12-22)20-23-13-6-3-7-14-23/h2-9,11-15,17,25-26H,10,16,18-21H2,1H3,(H,30,35)(H,31,33)/f/h31,35H

InChI_3D 1S/C29H33N3O2S/c1-34-27-17-9-8-15-24(27)21-30-29(35)32-18-10-16-26(32)28(33)31-25(19-22-11-4-2-5-12-22)20-23-13-6-3-7-14-23/h2-9,11-15,17,25-26H,10,16,18-21H2,1H3,(H,30,35)(H,31,33)/t26-/m0/s1

AuxInfo 1/1/N:25,1,2,3,4,5,6,7,8,21,9,10,11,12,13,22,14,23,26,27,28,15,16,17,29,24,18,19,20,30,32,31,33,34,35/E:(2,3)(4,5,6,7)(11,12,13,14)(19,20)(22,23)/F:m/E:m/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;d7;s3;d4;s5;d6;s7;s8;d9s10;d11s12;d13;d14s17;;;;s21;s21;s19s22;;s15;s16;s17;s26s27;w20s28;s20s23s24;s19s29;d19;s18s25;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s21;s21;s22;s22;s23;s23;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s32;s35;/rC:7.7674,-1.7884,0;2.2889,-4.8266,0;7.6674,-.7934,0;6.959,-2.3772,0;3.2839,-4.7267,0;1.7001,-4.0183,0;2.2312,6.5453,0;1.3674,7.0491,0;6.7499,-.3829,0;6.0414,-1.9667,0;3.6943,-3.8091,0;2.1106,-3.1007,0;2.2327,5.5453,0;.4961,6.5477,0;5.9322,-.9675,0;3.1098,-2.9915,0;1.3615,5.0439,0;.4888,5.5426,0;2.9108,.2372,0;.4993,2.5426,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-1.2433,5.5451,0;4.3347,-.253,0;3.5181,-2.0786,0;1.363,4.0439,0;3.9264,-1.1658,0;1.3645,3.0439,0;.5008,1.5426,0;3.0136,-.7575,0;3.7208,.8236,0;-.378,5.0438,0;-.3675,3.0413,0;8.2238,-1.9926,0;2.0847,-5.2831,0;8.0729,-.5008,0;7.0111,-2.8744,0;3.5765,-5.1322,0;1.2028,-4.0704,0;2.6646,6.7947,0;1.3688,7.5491,0;6.6999,.1146,0;5.6373,-2.2611,0;4.1918,-3.7592,0;1.8162,-2.6965,0;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;-.9927,5.9777,0;-1.4939,5.1124,0;-1.676,5.7957,0;4.5389,.2035,0;3.8783,-.0488,0;3.9745,-2.2828,0;3.0617,-1.8745,0;1.863,4.0447,0;.863,4.0432,0;4.3828,-1.37,0;2.6085,-1.0507,0;-.8001,2.7906,0;

Duplicates CHEMBL109168_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109168_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109168_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109168_p0_t0.sdf

Formula	C₂₉H₃₃N₃O₂S
MW	487.66
InChIKey	JNRNSEGOJLSRAH-UKPSDQQKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	71
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.91
logP	5.2444
PSA	92.73
MR	149.45
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	3.371
PM7_Total_Energy_ev	-5332.43229
PM7_Electronic_Energy_ev	-54878.44734
PM7_Dipole_Debye	3.48778
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.359
PM7_LUMO_Energy_ev	-0.717
PM7_COSMO_Area_square_ang	469.19
PM7_COSMO_Volue_cubic_ang	627.9
PM7_Electron_Affinity_ev	0.717
PM7_Ionization_Energy_ev	8.359
PM7_Energy_Gap_ev	7.642
PM7_Global_Hardness_ev	3.821
PM7_Global_Softness_ev	0.26171159382360637
PM7_Chemical_Potential_ev	-4.538
PM7_Electronigativity_ev	4.538
PM7_Back_Donation_Energy_ev	-0.95525
PM7_Electrophilicity_ev	2.694771525778592
OPENEYE_Name	(1~{Z},2~{S})-2-[(1-benzyl-2-phenyl-ethyl)carbamoyl]-~{N}-[(2-methoxyphenyl)methyl]pyrrolidine-1-carboximidothioic acid
SMILES	c1ccc(cc1)CC(Cc2ccccc2)NC(=O)C3CCCN3C(=NCc4ccccc4OC)S
Canonical_SMILES	COc1ccccc1C/N=C(/N1CCC[C@H]1C(=O)NC(Cc1ccccc1)Cc1ccccc1)S
InChI	1/C29H33N3O2S/c1-34-27-17-9-8-15-24(27)21-30-29(35)32-18-10-16-26(32)28(33)31-25(19-22-11-4-2-5-12-22)20-23-13-6-3-7-14-23/h2-9,11-15,17,25-26H,10,16,18-21H2,1H3,(H,30,35)(H,31,33)/f/h31,35H
InChI_3D	1S/C29H33N3O2S/c1-34-27-17-9-8-15-24(27)21-30-29(35)32-18-10-16-26(32)28(33)31-25(19-22-11-4-2-5-12-22)20-23-13-6-3-7-14-23/h2-9,11-15,17,25-26H,10,16,18-21H2,1H3,(H,30,35)(H,31,33)/t26-/m0/s1
AuxInfo	1/1/N:25,1,2,3,4,5,6,7,8,21,9,10,11,12,13,22,14,23,26,27,28,15,16,17,29,24,18,19,20,30,32,31,33,34,35/E:(2,3)(4,5,6,7)(11,12,13,14)(19,20)(22,23)/F:m/E:m/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;d7;s3;d4;s5;d6;s7;s8;d9s10;d11s12;d13;d14s17;;;;s21;s21;s19s22;;s15;s16;s17;s26s27;w20s28;s20s23s24;s19s29;d19;s18s25;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s21;s21;s22;s22;s23;s23;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s32;s35;/rC:7.7674,-1.7884,0;2.2889,-4.8266,0;7.6674,-.7934,0;6.959,-2.3772,0;3.2839,-4.7267,0;1.7001,-4.0183,0;2.2312,6.5453,0;1.3674,7.0491,0;6.7499,-.3829,0;6.0414,-1.9667,0;3.6943,-3.8091,0;2.1106,-3.1007,0;2.2327,5.5453,0;.4961,6.5477,0;5.9322,-.9675,0;3.1098,-2.9915,0;1.3615,5.0439,0;.4888,5.5426,0;2.9108,.2372,0;.4993,2.5426,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-1.2433,5.5451,0;4.3347,-.253,0;3.5181,-2.0786,0;1.363,4.0439,0;3.9264,-1.1658,0;1.3645,3.0439,0;.5008,1.5426,0;3.0136,-.7575,0;3.7208,.8236,0;-.378,5.0438,0;-.3675,3.0413,0;8.2238,-1.9926,0;2.0847,-5.2831,0;8.0729,-.5008,0;7.0111,-2.8744,0;3.5765,-5.1322,0;1.2028,-4.0704,0;2.6646,6.7947,0;1.3688,7.5491,0;6.6999,.1146,0;5.6373,-2.2611,0;4.1918,-3.7592,0;1.8162,-2.6965,0;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;-.9927,5.9777,0;-1.4939,5.1124,0;-1.676,5.7957,0;4.5389,.2035,0;3.8783,-.0488,0;3.9745,-2.2828,0;3.0617,-1.8745,0;1.863,4.0447,0;.863,4.0432,0;4.3828,-1.37,0;2.6085,-1.0507,0;-.8001,2.7906,0;
Duplicates	CHEMBL109168_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109168_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109168_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109168_p0_t0.sdf