CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106083_p0_t0 (6382)

Formula C₃₁H₃₅ClN₄O₂S

MW 563.16

InChIKey UKDPTTJBOMIOCJ-NWSLXUAFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 74

Number_Heavy_Atoms 39

Number_Rings 4

Number_Bonds 77

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 6.41

logP 5.6952

PSA 103.81

MR 165.485

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -9.24089

PM7_Total_Energy_ev -6058.85758

PM7_Electronic_Energy_ev -64652.79251

PM7_Dipole_Debye 3.24488

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.544

PM7_LUMO_Energy_ev -0.89

PM7_COSMO_Area_square_ang 522.17

PM7_COSMO_Volue_cubic_ang 705.13

PM7_Electron_Affinity_ev 0.89

PM7_Ionization_Energy_ev 8.544

PM7_Energy_Gap_ev 7.654

PM7_Global_Hardness_ev 3.827

PM7_Global_Softness_ev 0.26130128037627387

PM7_Chemical_Potential_ev -4.717

PM7_Electronigativity_ev 4.717

PM7_Back_Donation_Energy_ev -0.95675

PM7_Electrophilicity_ev 2.906988372093023

OPENEYE_Name (1~{Z},2~{S})-2-[[(1~{S})-1-[benzyl(methyl)carbamoyl]-3-phenyl-propyl]carbamoyl]-~{N}-[(2-chlorophenyl)methyl]pyrrolidine-1-carboximidothioic acid

SMILES c1ccc(cc1)CCC(C(=O)N(C)Cc2ccccc2)NC(=O)C3CCCN3C(=NCc4ccccc4Cl)S

Canonical_SMILES O=C([C@@H](NC(=O)[C@@H]1CCCN1/C(=N/Cc1ccccc1Cl)/S)CCc1ccccc1)N(Cc1ccccc1)C

InChI 1/C31H35ClN4O2S/c1-35(22-24-13-6-3-7-14-24)30(38)27(19-18-23-11-4-2-5-12-23)34-29(37)28-17-10-20-36(28)31(39)33-21-25-15-8-9-16-26(25)32/h2-9,11-16,27-28H,10,17-22H2,1H3,(H,33,39)(H,34,37)/f/h34,39H

InChI_3D 1S/C31H35ClN4O2S/c1-35(22-24-13-6-3-7-14-24)30(38)27(19-18-23-11-4-2-5-12-23)34-29(37)28-17-10-20-36(28)31(39)33-21-25-15-8-9-16-26(25)32/h2-9,11-16,27-28H,10,17-22H2,1H3,(H,33,39)(H,34,37)/t27-,28-/m0/s1

AuxInfo 1/1/N:26,1,2,3,4,5,6,7,8,22,9,10,11,12,13,14,23,27,30,24,28,29,15,16,17,18,31,25,19,20,21,39,32,34,35,33,36,37,38/E:(4,5)(6,7)(11,12)(13,14)/F:m/E:m/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;d7;s3;d4;s5;d6;s7;s8;d9s10;d11s12;d13;d14s17;;;;;s22;s22;s19s23;;s15;s17;s16;s27;s20s30;w21s28;s21s24s25;s19s31;s20s26s29;d19;d20;s21;s18;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;s30;s31;s34;s38;/rC:2.5878,-4.1584,0;10.0174,-1.0442,0;1.999,-3.35,0;3.5828,-4.0585,0;9.209,-1.633,0;9.9174,-.0492,0;2.2312,6.5453,0;1.3674,7.0491,0;2.4095,-2.4325,0;3.9932,-3.1409,0;8.2914,-1.2225,0;8.9999,.3613,0;2.2327,5.5453,0;.4961,6.5477,0;3.4087,-2.3232,0;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;3.817,-1.4104,0;1.363,4.0439,0;7.2694,.185,0;4.2253,-.4976,0;4.6336,.4153,0;1.3645,3.0439,0;.5008,1.5426,0;3.7208,.8236,0;6.3565,.5933,0;3.0136,-.7575,0;5.6493,-.9877,0;-.3675,3.0413,0;-.378,5.0438,0;2.3836,-4.6148,0;10.4738,-1.2484,0;1.5017,-3.4022,0;3.8754,-4.4639,0;9.2611,-2.1302,0;10.3229,.2434,0;2.6646,6.7947,0;1.3688,7.5491,0;2.1151,-2.0283,0;4.4907,-3.091,0;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;3.3606,-1.2062,0;4.2734,-1.6146,0;1.863,4.0447,0;.863,4.0432,0;7.0652,-.2714,0;7.4735,.6414,0;3.7689,-.2934,0;4.6817,-.7017,0;4.8378,.8717,0;3.6694,1.321,0;-.8001,2.7906,0;

Duplicates CHEMBL106083_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106083_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106083_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106083_p0_t0.sdf

Formula	C₃₁H₃₅ClN₄O₂S
MW	563.16
InChIKey	UKDPTTJBOMIOCJ-NWSLXUAFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	74
Number_Heavy_Atoms	39
Number_Rings	4
Number_Bonds	77
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	6.41
logP	5.6952
PSA	103.81
MR	165.485
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-9.24089
PM7_Total_Energy_ev	-6058.85758
PM7_Electronic_Energy_ev	-64652.79251
PM7_Dipole_Debye	3.24488
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.544
PM7_LUMO_Energy_ev	-0.89
PM7_COSMO_Area_square_ang	522.17
PM7_COSMO_Volue_cubic_ang	705.13
PM7_Electron_Affinity_ev	0.89
PM7_Ionization_Energy_ev	8.544
PM7_Energy_Gap_ev	7.654
PM7_Global_Hardness_ev	3.827
PM7_Global_Softness_ev	0.26130128037627387
PM7_Chemical_Potential_ev	-4.717
PM7_Electronigativity_ev	4.717
PM7_Back_Donation_Energy_ev	-0.95675
PM7_Electrophilicity_ev	2.906988372093023
OPENEYE_Name	(1~{Z},2~{S})-2-[[(1~{S})-1-[benzyl(methyl)carbamoyl]-3-phenyl-propyl]carbamoyl]-~{N}-[(2-chlorophenyl)methyl]pyrrolidine-1-carboximidothioic acid
SMILES	c1ccc(cc1)CCC(C(=O)N(C)Cc2ccccc2)NC(=O)C3CCCN3C(=NCc4ccccc4Cl)S
Canonical_SMILES	O=C([C@@H](NC(=O)[C@@H]1CCCN1/C(=N/Cc1ccccc1Cl)/S)CCc1ccccc1)N(Cc1ccccc1)C
InChI	1/C31H35ClN4O2S/c1-35(22-24-13-6-3-7-14-24)30(38)27(19-18-23-11-4-2-5-12-23)34-29(37)28-17-10-20-36(28)31(39)33-21-25-15-8-9-16-26(25)32/h2-9,11-16,27-28H,10,17-22H2,1H3,(H,33,39)(H,34,37)/f/h34,39H
InChI_3D	1S/C31H35ClN4O2S/c1-35(22-24-13-6-3-7-14-24)30(38)27(19-18-23-11-4-2-5-12-23)34-29(37)28-17-10-20-36(28)31(39)33-21-25-15-8-9-16-26(25)32/h2-9,11-16,27-28H,10,17-22H2,1H3,(H,33,39)(H,34,37)/t27-,28-/m0/s1
AuxInfo	1/1/N:26,1,2,3,4,5,6,7,8,22,9,10,11,12,13,14,23,27,30,24,28,29,15,16,17,18,31,25,19,20,21,39,32,34,35,33,36,37,38/E:(4,5)(6,7)(11,12)(13,14)/F:m/E:m/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;d7;s3;d4;s5;d6;s7;s8;d9s10;d11s12;d13;d14s17;;;;;s22;s22;s19s23;;s15;s17;s16;s27;s20s30;w21s28;s21s24s25;s19s31;s20s26s29;d19;d20;s21;s18;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;s30;s31;s34;s38;/rC:2.5878,-4.1584,0;10.0174,-1.0442,0;1.999,-3.35,0;3.5828,-4.0585,0;9.209,-1.633,0;9.9174,-.0492,0;2.2312,6.5453,0;1.3674,7.0491,0;2.4095,-2.4325,0;3.9932,-3.1409,0;8.2914,-1.2225,0;8.9999,.3613,0;2.2327,5.5453,0;.4961,6.5477,0;3.4087,-2.3232,0;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;3.817,-1.4104,0;1.363,4.0439,0;7.2694,.185,0;4.2253,-.4976,0;4.6336,.4153,0;1.3645,3.0439,0;.5008,1.5426,0;3.7208,.8236,0;6.3565,.5933,0;3.0136,-.7575,0;5.6493,-.9877,0;-.3675,3.0413,0;-.378,5.0438,0;2.3836,-4.6148,0;10.4738,-1.2484,0;1.5017,-3.4022,0;3.8754,-4.4639,0;9.2611,-2.1302,0;10.3229,.2434,0;2.6646,6.7947,0;1.3688,7.5491,0;2.1151,-2.0283,0;4.4907,-3.091,0;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;3.3606,-1.2062,0;4.2734,-1.6146,0;1.863,4.0447,0;.863,4.0432,0;7.0652,-.2714,0;7.4735,.6414,0;3.7689,-.2934,0;4.6817,-.7017,0;4.8378,.8717,0;3.6694,1.321,0;-.8001,2.7906,0;
Duplicates	CHEMBL106083_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106083_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106083_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106083_p0_t0.sdf