CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111384_p0_t0 (12394)

Formula C₂₉H₃₂ClN₅O₂S

MW 550.12

InChIKey NISRECNTXSSHMS-VQPPAGERNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 38

Number_Rings 4

Number_Bonds 73

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 4.73

logP 4.7001

PSA 116.7

MR 158.473

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 9.08332

PM7_Total_Energy_ev -5958.52256

PM7_Electronic_Energy_ev -61870.00654

PM7_Dipole_Debye 4.38877

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.551

PM7_LUMO_Energy_ev -0.85

PM7_COSMO_Area_square_ang 497.4

PM7_COSMO_Volue_cubic_ang 686.48

PM7_Electron_Affinity_ev 0.85

PM7_Ionization_Energy_ev 8.551

PM7_Energy_Gap_ev 7.701

PM7_Global_Hardness_ev 3.8505

PM7_Global_Softness_ev 0.2597065316192702

PM7_Chemical_Potential_ev -4.7005

PM7_Electronigativity_ev 4.7005

PM7_Back_Donation_Energy_ev -0.962625

PM7_Electrophilicity_ev 2.8690689845474613

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

SMILES c1ccc(cc1)CC(C(=O)N(C)Cc2ccncc2)NC(=O)C3CCCN3C(=NCc4ccccc4Cl)S

Canonical_SMILES CN(C(=O)[C@@H](NC(=O)[C@@H]1CCCN1/C(=N/Cc1ccccc1Cl)/S)Cc1ccccc1)Cc1ccncc1

InChI 1/C29H32ClN5O2S/c1-34(20-22-13-15-31-16-14-22)28(37)25(18-21-8-3-2-4-9-21)33-27(36)26-12-7-17-35(26)29(38)32-19-23-10-5-6-11-24(23)30/h2-6,8-11,13-16,25-26H,7,12,17-20H2,1H3,(H,32,38)(H,33,36)/f/h33,38H

InChI_3D 1S/C29H32ClN5O2S/c1-34(20-22-13-15-31-16-14-22)28(37)25(18-21-8-3-2-4-9-21)33-27(36)26-12-7-17-35(26)29(38)32-19-23-10-5-6-11-24(23)30/h2-6,8-11,13-16,25-26H,7,12,17-20H2,1H3,(H,32,38)(H,33,36)/t25-,26-/m0/s1

AuxInfo 1/1/N:25,1,2,3,4,5,21,6,7,8,9,22,10,11,12,13,23,26,27,28,14,16,15,17,29,24,18,19,20,38,30,31,33,34,32,35,36,37/E:(3,4)(8,9)(13,14)(15,16)/F:m/E:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;;;d10;s11;d6s7;d8;s10d11;d9s15;;;;;s21;s21;s18s22;;s14;s15;s16;s19s26;s12d13;w20s27;s20s23s24;s18s29;s19s25s28;d18;d19;s20;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s21;s21;s22;s22;s23;s23;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s33;s37;/rC:.866,-7.5104,0;-.0015,-7.0129,0;1.7335,-7.0129,0;5.5621,-8.1148,0;6.5563,-8.2219,0;-.0015,-6.0077,0;1.7335,-6.0077,0;5.1524,-7.2025,0;7.1469,-7.4084,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.866,-5.5,0;5.743,-6.3891,0;;6.7432,-6.4879,0;2.366,-2.634,0;.866,-2.5,0;5.5087,-3.7537,0;4.9262,-1.2289,0;4.012,-1.6378,0;5.5946,-1.9726,0;4.116,-2.634,0;-.866,-2.5,0;.866,-4.5,0;5.3332,-5.4769,0;0,-1,0;.866,-3.5,0;0,2.0104,0;4.9235,-4.5647,0;5.0989,-2.8415,0;1.866,-3.5,0;0,-2,0;1.866,-1.7679,0;1.7321,-2,0;6.5035,-3.855,0;7.3308,-5.6787,0;.866,-8.0104,0;-.4341,-7.2635,0;2.1662,-7.2635,0;5.2683,-8.5194,0;6.7592,-8.6789,0;-.4352,-5.759,0;2.1673,-5.759,0;4.655,-7.1511,0;7.6441,-7.462,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.6758,-.7961,0;5.3307,-.935,0;3.5229,-1.7418,0;3.8571,-1.1624,0;5.9288,-1.6006,0;6.0001,-2.2652,0;4.0641,-3.1313,0;-.616,-2.933,0;-1.116,-2.067,0;-1.299,-2.75,0;.366,-4.5,0;1.366,-4.5,0;4.8771,-5.6817,0;5.7893,-5.272,0;.5,-1,0;-.5,-1,0;.366,-3.5,0;2.116,-3.933,0;6.7961,-3.4495,0;

Duplicates CHEMBL111384_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111384_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111384_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111384_p0_t0.sdf

Formula	C₂₉H₃₂ClN₅O₂S
MW	550.12
InChIKey	NISRECNTXSSHMS-VQPPAGERNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	38
Number_Rings	4
Number_Bonds	73
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	4.73
logP	4.7001
PSA	116.7
MR	158.473
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	9.08332
PM7_Total_Energy_ev	-5958.52256
PM7_Electronic_Energy_ev	-61870.00654
PM7_Dipole_Debye	4.38877
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.551
PM7_LUMO_Energy_ev	-0.85
PM7_COSMO_Area_square_ang	497.4
PM7_COSMO_Volue_cubic_ang	686.48
PM7_Electron_Affinity_ev	0.85
PM7_Ionization_Energy_ev	8.551
PM7_Energy_Gap_ev	7.701
PM7_Global_Hardness_ev	3.8505
PM7_Global_Softness_ev	0.2597065316192702
PM7_Chemical_Potential_ev	-4.7005
PM7_Electronigativity_ev	4.7005
PM7_Back_Donation_Energy_ev	-0.962625
PM7_Electrophilicity_ev	2.8690689845474613
OPENEYE_Name	(1~{Z},2~{S})-2-[[(1~{S})-1-benzyl-2-[methyl(4-pyridylmethyl)amino]-2-oxo-ethyl]carbamoyl]-~{N}-[(2-chlorophenyl)methyl]pyrrolidine-1-carboximidothioic acid
SMILES	c1ccc(cc1)CC(C(=O)N(C)Cc2ccncc2)NC(=O)C3CCCN3C(=NCc4ccccc4Cl)S
Canonical_SMILES	CN(C(=O)[C@@H](NC(=O)[C@@H]1CCCN1/C(=N/Cc1ccccc1Cl)/S)Cc1ccccc1)Cc1ccncc1
InChI	1/C29H32ClN5O2S/c1-34(20-22-13-15-31-16-14-22)28(37)25(18-21-8-3-2-4-9-21)33-27(36)26-12-7-17-35(26)29(38)32-19-23-10-5-6-11-24(23)30/h2-6,8-11,13-16,25-26H,7,12,17-20H2,1H3,(H,32,38)(H,33,36)/f/h33,38H
InChI_3D	1S/C29H32ClN5O2S/c1-34(20-22-13-15-31-16-14-22)28(37)25(18-21-8-3-2-4-9-21)33-27(36)26-12-7-17-35(26)29(38)32-19-23-10-5-6-11-24(23)30/h2-6,8-11,13-16,25-26H,7,12,17-20H2,1H3,(H,32,38)(H,33,36)/t25-,26-/m0/s1
AuxInfo	1/1/N:25,1,2,3,4,5,21,6,7,8,9,22,10,11,12,13,23,26,27,28,14,16,15,17,29,24,18,19,20,38,30,31,33,34,32,35,36,37/E:(3,4)(8,9)(13,14)(15,16)/F:m/E:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;;;d10;s11;d6s7;d8;s10d11;d9s15;;;;;s21;s21;s18s22;;s14;s15;s16;s19s26;s12d13;w20s27;s20s23s24;s18s29;s19s25s28;d18;d19;s20;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s21;s21;s22;s22;s23;s23;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s33;s37;/rC:.866,-7.5104,0;-.0015,-7.0129,0;1.7335,-7.0129,0;5.5621,-8.1148,0;6.5563,-8.2219,0;-.0015,-6.0077,0;1.7335,-6.0077,0;5.1524,-7.2025,0;7.1469,-7.4084,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.866,-5.5,0;5.743,-6.3891,0;;6.7432,-6.4879,0;2.366,-2.634,0;.866,-2.5,0;5.5087,-3.7537,0;4.9262,-1.2289,0;4.012,-1.6378,0;5.5946,-1.9726,0;4.116,-2.634,0;-.866,-2.5,0;.866,-4.5,0;5.3332,-5.4769,0;0,-1,0;.866,-3.5,0;0,2.0104,0;4.9235,-4.5647,0;5.0989,-2.8415,0;1.866,-3.5,0;0,-2,0;1.866,-1.7679,0;1.7321,-2,0;6.5035,-3.855,0;7.3308,-5.6787,0;.866,-8.0104,0;-.4341,-7.2635,0;2.1662,-7.2635,0;5.2683,-8.5194,0;6.7592,-8.6789,0;-.4352,-5.759,0;2.1673,-5.759,0;4.655,-7.1511,0;7.6441,-7.462,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.6758,-.7961,0;5.3307,-.935,0;3.5229,-1.7418,0;3.8571,-1.1624,0;5.9288,-1.6006,0;6.0001,-2.2652,0;4.0641,-3.1313,0;-.616,-2.933,0;-1.116,-2.067,0;-1.299,-2.75,0;.366,-4.5,0;1.366,-4.5,0;4.8771,-5.6817,0;5.7893,-5.272,0;.5,-1,0;-.5,-1,0;.366,-3.5,0;2.116,-3.933,0;6.7961,-3.4495,0;
Duplicates	CHEMBL111384_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111384_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111384_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111384_p0_t0.sdf