CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105847_p0_t0 (6093)

Formula C₃₆H₃₇ClN₄O₂S

MW 625.23

InChIKey ARKKFYUXHFNQLU-BLORYIRZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 81

Number_Heavy_Atoms 44

Number_Rings 5

Number_Bonds 85

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 7.78

logP 6.9721

PSA 103.81

MR 186.114

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 20.07786

PM7_Total_Energy_ev -6699.65047

PM7_Electronic_Energy_ev -73888.93185

PM7_Dipole_Debye 3.68923

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.482

PM7_LUMO_Energy_ev -0.833

PM7_COSMO_Area_square_ang 585.6

PM7_COSMO_Volue_cubic_ang 785.09

PM7_Electron_Affinity_ev 0.833

PM7_Ionization_Energy_ev 8.482

PM7_Energy_Gap_ev 7.649

PM7_Global_Hardness_ev 3.8245

PM7_Global_Softness_ev 0.2614720878546215

PM7_Chemical_Potential_ev -4.6575

PM7_Electronigativity_ev 4.6575

PM7_Back_Donation_Energy_ev -0.956125

PM7_Electrophilicity_ev 2.8359663027846778

OPENEYE_Name (1~{Z},2~{S})-2-[[(1~{S})-2-[benzyl(methyl)amino]-2-oxo-1-[(4-phenylphenyl)methyl]ethyl]carbamoyl]-~{N}-[(2-chlorophenyl)methyl]pyrrolidine-1-carboximidothioic acid

SMILES c1ccc(cc1)c2ccc(cc2)CC(C(=O)N(C)Cc3ccccc3)NC(=O)C4CCCN4C(=NCc5ccccc5Cl)S

Canonical_SMILES O=C([C@@H](NC(=O)[C@@H]1CCCN1/C(=N/Cc1ccccc1Cl)/S)Cc1ccc(cc1)c1ccccc1)N(Cc1ccccc1)C

InChI 1/C36H37ClN4O2S/c1-40(25-27-11-4-2-5-12-27)35(43)32(23-26-18-20-29(21-19-26)28-13-6-3-7-14-28)39-34(42)33-17-10-22-41(33)36(44)38-24-30-15-8-9-16-31(30)37/h2-9,11-16,18-21,32-33H,10,17,22-25H2,1H3,(H,38,44)(H,39,42)/f/h39,44H

InChI_3D 1S/C36H37ClN4O2S/c1-40(25-27-11-4-2-5-12-27)35(43)32(23-26-18-20-29(21-19-26)28-13-6-3-7-14-28)39-34(42)33-17-10-22-41(33)36(44)38-24-30-15-8-9-16-31(30)37/h2-9,11-16,18-21,32-33H,10,17,22-25H2,1H3,(H,38,44)(H,39,42)/t32-,33-/m0/s1

AuxInfo 1/1/N:32,2,1,5,6,3,4,7,8,28,13,14,9,10,15,18,29,16,17,11,12,30,33,34,35,21,22,19,20,23,24,36,31,25,26,27,44,37,39,40,38,41,42,43/E:(4,5)(6,7)(11,12)(13,14)(18,19)(20,21)/F:m/E:m/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;d7;s3;d4;;;s5;d6;s7;d11;s12;s8;d9s10;s11d12s19;s16d17;d13s14;d15;d18s23;;;;;s28;s28;s25s29;;s21;s23;s22;s26s33;w27s34;s27s30s31;s25s36;s26s32s35;d25;d26;s27;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s28;s28;s29;s29;s30;s30;s31;s32;s32;s32;s33;s33;s34;s34;s35;s35;s36;s39;s43;/rC:1.4606,-6.6782,0;10.0174,-1.0442,0;.8719,-5.8698,0;2.4557,-6.5783,0;9.209,-1.633,0;9.9174,-.0492,0;2.2312,6.5453,0;1.3674,7.0491,0;1.2823,-4.9522,0;2.8661,-5.6607,0;2.1011,-3.1218,0;3.6849,-3.8303,0;8.2914,-1.2225,0;8.9999,.3613,0;2.2327,5.5453,0;2.5116,-2.2042,0;4.0953,-2.9127,0;.4961,6.5477,0;2.2815,-4.843,0;2.6899,-3.9302,0;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;3.0136,-.7575,0;5.6493,-.9877,0;-.3675,3.0413,0;-.378,5.0438,0;1.2565,-7.1346,0;10.4738,-1.2484,0;.3746,-5.922,0;2.7483,-6.9837,0;9.2611,-2.1302,0;10.3229,.2434,0;2.6646,6.7947,0;1.3688,7.5491,0;.988,-4.5481,0;3.3636,-5.6108,0;1.6038,-3.1739,0;3.9775,-4.2357,0;7.8873,-1.5169,0;8.9499,.8588,0;2.6657,5.2953,0;2.2172,-1.8001,0;4.5928,-2.8628,0;.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 CHEMBL105847_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105847_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105847_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105847_p0_t0.sdf

Formula	C₃₆H₃₇ClN₄O₂S
MW	625.23
InChIKey	ARKKFYUXHFNQLU-BLORYIRZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	81
Number_Heavy_Atoms	44
Number_Rings	5
Number_Bonds	85
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	7.78
logP	6.9721
PSA	103.81
MR	186.114
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	20.07786
PM7_Total_Energy_ev	-6699.65047
PM7_Electronic_Energy_ev	-73888.93185
PM7_Dipole_Debye	3.68923
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.482
PM7_LUMO_Energy_ev	-0.833
PM7_COSMO_Area_square_ang	585.6
PM7_COSMO_Volue_cubic_ang	785.09
PM7_Electron_Affinity_ev	0.833
PM7_Ionization_Energy_ev	8.482
PM7_Energy_Gap_ev	7.649
PM7_Global_Hardness_ev	3.8245
PM7_Global_Softness_ev	0.2614720878546215
PM7_Chemical_Potential_ev	-4.6575
PM7_Electronigativity_ev	4.6575
PM7_Back_Donation_Energy_ev	-0.956125
PM7_Electrophilicity_ev	2.8359663027846778
OPENEYE_Name	(1~{Z},2~{S})-2-[[(1~{S})-2-[benzyl(methyl)amino]-2-oxo-1-[(4-phenylphenyl)methyl]ethyl]carbamoyl]-~{N}-[(2-chlorophenyl)methyl]pyrrolidine-1-carboximidothioic acid
SMILES	c1ccc(cc1)c2ccc(cc2)CC(C(=O)N(C)Cc3ccccc3)NC(=O)C4CCCN4C(=NCc5ccccc5Cl)S
Canonical_SMILES	O=C([C@@H](NC(=O)[C@@H]1CCCN1/C(=N/Cc1ccccc1Cl)/S)Cc1ccc(cc1)c1ccccc1)N(Cc1ccccc1)C
InChI	1/C36H37ClN4O2S/c1-40(25-27-11-4-2-5-12-27)35(43)32(23-26-18-20-29(21-19-26)28-13-6-3-7-14-28)39-34(42)33-17-10-22-41(33)36(44)38-24-30-15-8-9-16-31(30)37/h2-9,11-16,18-21,32-33H,10,17,22-25H2,1H3,(H,38,44)(H,39,42)/f/h39,44H
InChI_3D	1S/C36H37ClN4O2S/c1-40(25-27-11-4-2-5-12-27)35(43)32(23-26-18-20-29(21-19-26)28-13-6-3-7-14-28)39-34(42)33-17-10-22-41(33)36(44)38-24-30-15-8-9-16-31(30)37/h2-9,11-16,18-21,32-33H,10,17,22-25H2,1H3,(H,38,44)(H,39,42)/t32-,33-/m0/s1
AuxInfo	1/1/N:32,2,1,5,6,3,4,7,8,28,13,14,9,10,15,18,29,16,17,11,12,30,33,34,35,21,22,19,20,23,24,36,31,25,26,27,44,37,39,40,38,41,42,43/E:(4,5)(6,7)(11,12)(13,14)(18,19)(20,21)/F:m/E:m/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;d7;s3;d4;;;s5;d6;s7;d11;s12;s8;d9s10;s11d12s19;s16d17;d13s14;d15;d18s23;;;;;s28;s28;s25s29;;s21;s23;s22;s26s33;w27s34;s27s30s31;s25s36;s26s32s35;d25;d26;s27;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s28;s28;s29;s29;s30;s30;s31;s32;s32;s32;s33;s33;s34;s34;s35;s35;s36;s39;s43;/rC:1.4606,-6.6782,0;10.0174,-1.0442,0;.8719,-5.8698,0;2.4557,-6.5783,0;9.209,-1.633,0;9.9174,-.0492,0;2.2312,6.5453,0;1.3674,7.0491,0;1.2823,-4.9522,0;2.8661,-5.6607,0;2.1011,-3.1218,0;3.6849,-3.8303,0;8.2914,-1.2225,0;8.9999,.3613,0;2.2327,5.5453,0;2.5116,-2.2042,0;4.0953,-2.9127,0;.4961,6.5477,0;2.2815,-4.843,0;2.6899,-3.9302,0;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;3.0136,-.7575,0;5.6493,-.9877,0;-.3675,3.0413,0;-.378,5.0438,0;1.2565,-7.1346,0;10.4738,-1.2484,0;.3746,-5.922,0;2.7483,-6.9837,0;9.2611,-2.1302,0;10.3229,.2434,0;2.6646,6.7947,0;1.3688,7.5491,0;.988,-4.5481,0;3.3636,-5.6108,0;1.6038,-3.1739,0;3.9775,-4.2357,0;7.8873,-1.5169,0;8.9499,.8588,0;2.6657,5.2953,0;2.2172,-1.8001,0;4.5928,-2.8628,0;.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	CHEMBL105847_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105847_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105847_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105847_p0_t0.sdf