CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110508_p0_t0 (11357)

Formula C₃₁H₃₅ClN₄O₂S

MW 563.16

InChIKey OTCUBUAATXSYHI-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

logP 5.3476

PSA 103.81

MR 165.485

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -10.99665

PM7_Total_Energy_ev -6058.83464

PM7_Electronic_Energy_ev -66322.204

PM7_Dipole_Debye 4.59289

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.603

PM7_LUMO_Energy_ev -0.893

PM7_COSMO_Area_square_ang 504.59

PM7_COSMO_Volue_cubic_ang 700.91

PM7_Electron_Affinity_ev 0.893

PM7_Ionization_Energy_ev 8.603

PM7_Energy_Gap_ev 7.71

PM7_Global_Hardness_ev 3.855

PM7_Global_Softness_ev 0.2594033722438392

PM7_Chemical_Potential_ev -4.748

PM7_Electronigativity_ev 4.748

PM7_Back_Donation_Energy_ev -0.96375

PM7_Electrophilicity_ev 2.9239304798962387

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

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

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

InChI 1/C31H35ClN4O2S/c1-35(20-18-23-11-4-2-5-12-23)30(38)27(21-24-13-6-3-7-14-24)34-29(37)28-17-10-19-36(28)31(39)33-22-25-15-8-9-16-26(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(20-18-23-11-4-2-5-12-23)30(38)27(21-24-13-6-3-7-14-24)34-29(37)28-17-10-19-36(28)31(39)33-22-25-15-8-9-16-26(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:26,1,2,3,4,5,6,7,8,22,9,10,11,12,13,14,23,27,24,30,28,29,15,16,17,18,31,25,19,20,21,39,32,34,35,33,36,37,38/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;s16;s17;s27;s20s28;w21s29;s21s24s25;s19s31;s20s26s30;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:6.5015,6.7118,0;8.2945,-1.2223,0;7.0902,5.9035,0;5.5064,6.6119,0;7.4861,-1.811,0;8.1946,-.2272,0;2.2312,6.5453,0;1.3674,7.0491,0;6.6798,4.9859,0;5.096,5.6943,0;6.5685,-1.4006,0;7.277,.1832,0;2.2327,5.5453,0;.4961,6.5477,0;5.6806,4.8767,0;6.4593,-.4014,0;1.3615,5.0439,0;.4888,5.5426,0;2.9108,.2372,0;5.042,1.3281,0;.4993,2.5426,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;3.4609,2.0354,0;5.2722,3.9638,0;5.5465,.007,0;1.363,4.0439,0;4.8639,3.051,0;4.6336,.4153,0;1.3645,3.0439,0;.5008,1.5426,0;3.7208,.8236,0;4.4556,2.1382,0;3.0136,-.7575,0;6.0367,1.4309,0;-.3675,3.0413,0;-.378,5.0438,0;6.7056,7.1683,0;8.7509,-1.4264,0;7.5875,5.9556,0;5.2138,7.0174,0;7.5382,-2.3083,0;8.6,.0654,0;2.6646,6.7947,0;1.3688,7.5491,0;6.9741,4.5817,0;4.5985,5.6444,0;6.1644,-1.6949,0;7.227,.6807,0;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;3.5123,1.538,0;3.4095,2.5327,0;2.9635,1.984,0;5.7287,3.7597,0;4.8158,4.168,0;5.3423,-.4495,0;5.7506,.4634,0;1.863,4.0447,0;.863,4.0432,0;5.3203,2.8468,0;4.4075,3.2552,0;4.4295,-.0411,0;3.6694,1.321,0;-.8001,2.7906,0;

Duplicates CHEMBL110508_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110508_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110508_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110508_p0_t0.sdf

Formula	C₃₁H₃₅ClN₄O₂S
MW	563.16
InChIKey	OTCUBUAATXSYHI-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
logP	5.3476
PSA	103.81
MR	165.485
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-10.99665
PM7_Total_Energy_ev	-6058.83464
PM7_Electronic_Energy_ev	-66322.204
PM7_Dipole_Debye	4.59289
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.603
PM7_LUMO_Energy_ev	-0.893
PM7_COSMO_Area_square_ang	504.59
PM7_COSMO_Volue_cubic_ang	700.91
PM7_Electron_Affinity_ev	0.893
PM7_Ionization_Energy_ev	8.603
PM7_Energy_Gap_ev	7.71
PM7_Global_Hardness_ev	3.855
PM7_Global_Softness_ev	0.2594033722438392
PM7_Chemical_Potential_ev	-4.748
PM7_Electronigativity_ev	4.748
PM7_Back_Donation_Energy_ev	-0.96375
PM7_Electrophilicity_ev	2.9239304798962387
OPENEYE_Name	(1~{Z},2~{S})-2-[[(1~{S})-1-benzyl-2-[methyl(2-phenylethyl)amino]-2-oxo-ethyl]carbamoyl]-~{N}-[(2-chlorophenyl)methyl]pyrrolidine-1-carboximidothioic acid
SMILES	c1ccc(cc1)CCN(C(=O)C(Cc2ccccc2)NC(=O)C3CCCN3C(=NCc4ccccc4Cl)S)C
Canonical_SMILES	O=C([C@@H](NC(=O)[C@@H]1CCCN1/C(=N/Cc1ccccc1Cl)/S)Cc1ccccc1)N(CCc1ccccc1)C
InChI	1/C31H35ClN4O2S/c1-35(20-18-23-11-4-2-5-12-23)30(38)27(21-24-13-6-3-7-14-24)34-29(37)28-17-10-19-36(28)31(39)33-22-25-15-8-9-16-26(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(20-18-23-11-4-2-5-12-23)30(38)27(21-24-13-6-3-7-14-24)34-29(37)28-17-10-19-36(28)31(39)33-22-25-15-8-9-16-26(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:26,1,2,3,4,5,6,7,8,22,9,10,11,12,13,14,23,27,24,30,28,29,15,16,17,18,31,25,19,20,21,39,32,34,35,33,36,37,38/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;s16;s17;s27;s20s28;w21s29;s21s24s25;s19s31;s20s26s30;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:6.5015,6.7118,0;8.2945,-1.2223,0;7.0902,5.9035,0;5.5064,6.6119,0;7.4861,-1.811,0;8.1946,-.2272,0;2.2312,6.5453,0;1.3674,7.0491,0;6.6798,4.9859,0;5.096,5.6943,0;6.5685,-1.4006,0;7.277,.1832,0;2.2327,5.5453,0;.4961,6.5477,0;5.6806,4.8767,0;6.4593,-.4014,0;1.3615,5.0439,0;.4888,5.5426,0;2.9108,.2372,0;5.042,1.3281,0;.4993,2.5426,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;3.4609,2.0354,0;5.2722,3.9638,0;5.5465,.007,0;1.363,4.0439,0;4.8639,3.051,0;4.6336,.4153,0;1.3645,3.0439,0;.5008,1.5426,0;3.7208,.8236,0;4.4556,2.1382,0;3.0136,-.7575,0;6.0367,1.4309,0;-.3675,3.0413,0;-.378,5.0438,0;6.7056,7.1683,0;8.7509,-1.4264,0;7.5875,5.9556,0;5.2138,7.0174,0;7.5382,-2.3083,0;8.6,.0654,0;2.6646,6.7947,0;1.3688,7.5491,0;6.9741,4.5817,0;4.5985,5.6444,0;6.1644,-1.6949,0;7.227,.6807,0;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;3.5123,1.538,0;3.4095,2.5327,0;2.9635,1.984,0;5.7287,3.7597,0;4.8158,4.168,0;5.3423,-.4495,0;5.7506,.4634,0;1.863,4.0447,0;.863,4.0432,0;5.3203,2.8468,0;4.4075,3.2552,0;4.4295,-.0411,0;3.6694,1.321,0;-.8001,2.7906,0;
Duplicates	CHEMBL110508_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110508_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110508_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110508_p0_t0.sdf