CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108683_p0_t0 (9302)

Formula C₃₂H₃₄ClN₅O₂S

MW 588.17

InChIKey DHIJPAQVKMWGRO-OOBVWTDRNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 75

Number_Heavy_Atoms 41

Number_Rings 5

Number_Bonds 79

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 7

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 5.99

logP 5.7864

PSA 119.6

MR 172.534

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 21.0167

PM7_Total_Energy_ev -6353.84428

PM7_Electronic_Energy_ev -68683.61401

PM7_Dipole_Debye 2.81226

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.382

PM7_LUMO_Energy_ev -0.833

PM7_COSMO_Area_square_ang 532.51

PM7_COSMO_Volue_cubic_ang 728

PM7_Electron_Affinity_ev 0.833

PM7_Ionization_Energy_ev 8.382

PM7_Energy_Gap_ev 7.549

PM7_Global_Hardness_ev 3.7745

PM7_Global_Softness_ev 0.26493575307987816

PM7_Chemical_Potential_ev -4.6075

PM7_Electronigativity_ev 4.6075

PM7_Back_Donation_Energy_ev -0.943625

PM7_Electrophilicity_ev 2.8121680023844218

OPENEYE_Name (1~{Z},2~{S})-2-[[(1~{S})-2-[benzyl(methyl)amino]-1-(1~{H}-indol-3-ylmethyl)-2-oxo-ethyl]carbamoyl]-~{N}-[(2-chlorophenyl)methyl]pyrrolidine-1-carboximidothioic acid

SMILES c1ccc(cc1)CN(C(=O)C(Cc2c[nH]c3c2cccc3)NC(=O)C4CCCN4C(=NCc5ccccc5Cl)S)C

Canonical_SMILES O=C([C@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@@H]1CCCN1/C(=N/Cc1ccccc1Cl)/S)N(Cc1ccccc1)C

InChI 1/C32H34ClN5O2S/c1-37(21-22-10-3-2-4-11-22)31(40)28(18-24-20-34-27-15-8-6-13-25(24)27)36-30(39)29-16-9-17-38(29)32(41)35-19-23-12-5-7-14-26(23)33/h2-8,10-15,20,28-29,34H,9,16-19,21H2,1H3,(H,35,41)(H,36,39)/f/h36,41H

InChI_3D 1S/C32H34ClN5O2S/c1-37(21-22-10-3-2-4-11-22)31(40)28(18-24-20-34-27-15-8-6-13-25(24)27)36-30(39)29-16-9-17-38(29)32(41)35-19-23-12-5-7-14-26(23)33/h2-8,10-15,20,28-29,34H,9,16-19,21H2,1H3,(H,35,41)(H,36,39)/t28-,29-/m0/s1

AuxInfo 1/1/N:28,1,3,4,5,2,7,6,24,9,10,11,8,13,12,25,26,29,30,14,31,16,17,18,15,20,19,32,27,21,22,23,41,34,33,36,37,35,38,39,40/E:(3,4)(10,11)/F:m/E:m/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;;d2;d5;s2;s3;d4;s5;s6;s7;;d8;d9s10;d11;d14s15;d12s15;d13s17;;;;;s24;s24;s21s25;;s18;s17;s16;s22s29;w23s30;s14s19;s23s26s27;s21s32;s22s28s31;d21;d22;s23;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s24;s24;s25;s25;s26;s26;s27;s28;s28;s28;s29;s29;s30;s30;s31;s31;s32;s34;s36;s40;/rC:5.8379,-7.1879,0;;4.8592,-6.9827,0;6.5093,-6.4467,0;.8064,-9.7018,0;0,1.0058,0;-.1061,-10.1109,0;.868,-.4978,0;4.5486,-6.0267,0;6.1987,-5.4906,0;.9142,-8.7076,0;.868,1.5138,0;-.9191,-9.5198,0;3.2858,.5023,0;1.736,-.0012,0;5.2168,-5.2758,0;.1012,-8.1165,0;2.6938,-.3125,0;1.736,1.0058,0;-.8196,-8.5196,0;2.1527,-3.5018,0;3.6207,-3.1657,0;-.4902,-5.5377,0;-.7163,-2.9564,0;.2795,-3.0629,0;-1.1223,-3.8703,0;.4883,-4.0424,0;5.268,-2.6306,0;3.0028,-1.2636,0;.209,-7.1223,0;4.9078,-4.3247,0;3.3117,-2.2146,0;.3169,-6.1282,0;2.6938,1.3169,0;-.3824,-4.5435,0;2.3607,-2.5236,0;4.5988,-3.3737,0;2.8958,-4.1709,0;2.9515,-3.9088,0;-1.4051,-5.9414,0;-1.6284,-7.9315,0;5.9924,-7.6634,0;-.4327,-.2506,0;4.5251,-7.3548,0;6.9982,-6.5514,0;1.2108,-9.9959,0;-.4337,1.2545,0;-.1578,-10.6082,0;.8677,-.9978,0;4.0592,-5.9242,0;6.5344,-5.1201,0;1.3714,-8.5051,0;.868,2.0138,0;-1.3753,-9.7243,0;3.7858,.5023,0;-.6119,-2.4675,0;-1.1919,-2.8019,0;.7768,-3.0107,0;.28,-2.5629,0;-1.555,-3.6197,0;-1.4175,-4.2738,0;.6914,-4.4994,0;5.6396,-2.9651,0;4.8965,-2.296,0;5.6026,-2.259,0;3.4783,-1.1091,0;2.5272,-1.4181,0;.7061,-7.1762,0;-.288,-7.0684,0;4.4323,-4.4792,0;5.3834,-4.1703,0;3.7873,-2.0602,0;2.8483,1.7924,0;1.9891,-2.189,0;-1.459,-6.4385,0;

Duplicates CHEMBL108683_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108683_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108683_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108683_p0_t0.sdf

Formula	C₃₂H₃₄ClN₅O₂S
MW	588.17
InChIKey	DHIJPAQVKMWGRO-OOBVWTDRNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	75
Number_Heavy_Atoms	41
Number_Rings	5
Number_Bonds	79
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	7
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	5.99
logP	5.7864
PSA	119.6
MR	172.534
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	21.0167
PM7_Total_Energy_ev	-6353.84428
PM7_Electronic_Energy_ev	-68683.61401
PM7_Dipole_Debye	2.81226
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.382
PM7_LUMO_Energy_ev	-0.833
PM7_COSMO_Area_square_ang	532.51
PM7_COSMO_Volue_cubic_ang	728
PM7_Electron_Affinity_ev	0.833
PM7_Ionization_Energy_ev	8.382
PM7_Energy_Gap_ev	7.549
PM7_Global_Hardness_ev	3.7745
PM7_Global_Softness_ev	0.26493575307987816
PM7_Chemical_Potential_ev	-4.6075
PM7_Electronigativity_ev	4.6075
PM7_Back_Donation_Energy_ev	-0.943625
PM7_Electrophilicity_ev	2.8121680023844218
OPENEYE_Name	(1~{Z},2~{S})-2-[[(1~{S})-2-[benzyl(methyl)amino]-1-(1~{H}-indol-3-ylmethyl)-2-oxo-ethyl]carbamoyl]-~{N}-[(2-chlorophenyl)methyl]pyrrolidine-1-carboximidothioic acid
SMILES	c1ccc(cc1)CN(C(=O)C(Cc2c[nH]c3c2cccc3)NC(=O)C4CCCN4C(=NCc5ccccc5Cl)S)C
Canonical_SMILES	O=C([C@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@@H]1CCCN1/C(=N/Cc1ccccc1Cl)/S)N(Cc1ccccc1)C
InChI	1/C32H34ClN5O2S/c1-37(21-22-10-3-2-4-11-22)31(40)28(18-24-20-34-27-15-8-6-13-25(24)27)36-30(39)29-16-9-17-38(29)32(41)35-19-23-12-5-7-14-26(23)33/h2-8,10-15,20,28-29,34H,9,16-19,21H2,1H3,(H,35,41)(H,36,39)/f/h36,41H
InChI_3D	1S/C32H34ClN5O2S/c1-37(21-22-10-3-2-4-11-22)31(40)28(18-24-20-34-27-15-8-6-13-25(24)27)36-30(39)29-16-9-17-38(29)32(41)35-19-23-12-5-7-14-26(23)33/h2-8,10-15,20,28-29,34H,9,16-19,21H2,1H3,(H,35,41)(H,36,39)/t28-,29-/m0/s1
AuxInfo	1/1/N:28,1,3,4,5,2,7,6,24,9,10,11,8,13,12,25,26,29,30,14,31,16,17,18,15,20,19,32,27,21,22,23,41,34,33,36,37,35,38,39,40/E:(3,4)(10,11)/F:m/E:m/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;;d2;d5;s2;s3;d4;s5;s6;s7;;d8;d9s10;d11;d14s15;d12s15;d13s17;;;;;s24;s24;s21s25;;s18;s17;s16;s22s29;w23s30;s14s19;s23s26s27;s21s32;s22s28s31;d21;d22;s23;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s24;s24;s25;s25;s26;s26;s27;s28;s28;s28;s29;s29;s30;s30;s31;s31;s32;s34;s36;s40;/rC:5.8379,-7.1879,0;;4.8592,-6.9827,0;6.5093,-6.4467,0;.8064,-9.7018,0;0,1.0058,0;-.1061,-10.1109,0;.868,-.4978,0;4.5486,-6.0267,0;6.1987,-5.4906,0;.9142,-8.7076,0;.868,1.5138,0;-.9191,-9.5198,0;3.2858,.5023,0;1.736,-.0012,0;5.2168,-5.2758,0;.1012,-8.1165,0;2.6938,-.3125,0;1.736,1.0058,0;-.8196,-8.5196,0;2.1527,-3.5018,0;3.6207,-3.1657,0;-.4902,-5.5377,0;-.7163,-2.9564,0;.2795,-3.0629,0;-1.1223,-3.8703,0;.4883,-4.0424,0;5.268,-2.6306,0;3.0028,-1.2636,0;.209,-7.1223,0;4.9078,-4.3247,0;3.3117,-2.2146,0;.3169,-6.1282,0;2.6938,1.3169,0;-.3824,-4.5435,0;2.3607,-2.5236,0;4.5988,-3.3737,0;2.8958,-4.1709,0;2.9515,-3.9088,0;-1.4051,-5.9414,0;-1.6284,-7.9315,0;5.9924,-7.6634,0;-.4327,-.2506,0;4.5251,-7.3548,0;6.9982,-6.5514,0;1.2108,-9.9959,0;-.4337,1.2545,0;-.1578,-10.6082,0;.8677,-.9978,0;4.0592,-5.9242,0;6.5344,-5.1201,0;1.3714,-8.5051,0;.868,2.0138,0;-1.3753,-9.7243,0;3.7858,.5023,0;-.6119,-2.4675,0;-1.1919,-2.8019,0;.7768,-3.0107,0;.28,-2.5629,0;-1.555,-3.6197,0;-1.4175,-4.2738,0;.6914,-4.4994,0;5.6396,-2.9651,0;4.8965,-2.296,0;5.6026,-2.259,0;3.4783,-1.1091,0;2.5272,-1.4181,0;.7061,-7.1762,0;-.288,-7.0684,0;4.4323,-4.4792,0;5.3834,-4.1703,0;3.7873,-2.0602,0;2.8483,1.7924,0;1.9891,-2.189,0;-1.459,-6.4385,0;
Duplicates	CHEMBL108683_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108683_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108683_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108683_p0_t0.sdf