CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112150_p0_t0 (13292)

Formula C₁₉H₂₈N₄O₃S

MW 392.52

InChIKey LGDTYPISRHBAFN-UDFIBAKQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.53

logP 3.5002

PSA 97.91

MR 113.482

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -73.02113

PM7_Total_Energy_ev -4518.56454

PM7_Electronic_Energy_ev -40323.17

PM7_Dipole_Debye 6.72297

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.6

PM7_LUMO_Energy_ev -0.696

PM7_COSMO_Area_square_ang 374.64

PM7_COSMO_Volue_cubic_ang 471.77

PM7_Electron_Affinity_ev 0.696

PM7_Ionization_Energy_ev 8.6

PM7_Energy_Gap_ev 7.904

PM7_Global_Hardness_ev 3.952

PM7_Global_Softness_ev 0.25303643724696356

PM7_Chemical_Potential_ev -4.648

PM7_Electronigativity_ev 4.648

PM7_Back_Donation_Energy_ev -0.988

PM7_Electrophilicity_ev 2.7332874493927126

OPENEYE_Name 5-[(1~{S},2~{R})-2-[2-(4-methyl-1-piperidyl)ethyl]pyrrolidin-1-yl]sulfonyl-1~{H}-benzimidazol-2-ol

SMILES c1cc(cc2c1[nH]c(n2)O)S(=O)(=O)N3CCCC3CCN4CCC(CC4)C

Canonical_SMILES C[C@@H]1CCN(CC1)CC[C@H]1CCCN1S(=O)(=O)c1ccc2c(c1)nc([nH]2)O

InChI 1/C19H28N4O3S/c1-14-6-10-22(11-7-14)12-8-15-3-2-9-23(15)27(25,26)16-4-5-17-18(13-16)21-19(24)20-17/h4-5,13-15H,2-3,6-12H2,1H3,(H2,20,21,24)/f/h20,24H

InChI_3D 1S/C19H28N4O3S/c1-14-6-10-22(11-7-14)12-8-15-3-2-9-23(15)27(25,26)16-4-5-17-18(13-16)21-19(24)20-17/h4-5,13-15H,2-3,6-12H2,1H3,(H2,20,21,24)/t15-/m1/s1

AuxInfo 1/1/N:17,8,9,2,1,10,11,18,12,13,14,19,3,15,16,6,5,4,7,21,20,22,23,26,24,25,27/E:(6,7)(10,11)(25,26)/F:m/E:m/CRV:27.6/rA:55cCCCCCCCCCCCCCCCCCCCNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;;s8;;;s8;s10;s11;s10s11;s9;s15;s16;s18;s4d7;s5s7;s13s14s19;s12s16;;;s7;s6s23d24d25;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s17;s17;s18;s18;s19;s19;s21;s26;/rC:.868,.5079,0;;.868,-1.5037,0;1.736,-1.0071,0;1.736,0,0;0,-1.0058,0;3.2858,-.5036,0;-3.966,-2.7215,0;-3.4654,-3.5889,0;-.6218,-6.8983,0;-2.3568,-6.8962,0;-3.2949,-1.9803,0;-.6207,-5.8931,0;-2.3557,-5.891,0;-1.4899,-7.3948,0;-2.4852,-3.3832,0;-2.6151,-8.7351,0;-1.4852,-3.3844,0;-1.4864,-4.3844,0;2.6938,-1.3184,0;2.6938,.311,0;-1.4875,-5.3844,0;-2.3796,-2.3841,0;-.3641,-2.3723,0;-1.3665,-.6417,0;4.2858,-.5035,0;-.8653,-1.507,0;.868,1.0079,0;-.4337,.2487,0;.8677,-2.0037,0;-4.3708,-3.015,0;-4.2999,-2.3493,0;-3.3117,-4.0647,0;-3.9223,-3.7919,0;-.4523,-7.3687,0;-.1293,-6.8125,0;-2.8492,-6.8093,0;-2.5275,-7.3662,0;-3.6992,-1.6861,0;-3.0454,-1.5469,0;-.1285,-5.9815,0;-.4472,-5.4241,0;-2.528,-5.4216,0;-2.848,-5.9782,0;-1.1694,-7.7785,0;-2.4338,-3.8805,0;-2.9981,-8.4136,0;-2.2322,-9.0566,0;-2.9366,-9.118,0;-.9852,-3.385,0;-1.4846,-2.8844,0;-1.9864,-4.3838,0;-.9864,-4.385,0;2.8483,.7865,0;4.5358,-.0705,0;

Duplicates CHEMBL112150_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112150_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112150_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112150_p0_t0.sdf

Formula	C₁₉H₂₈N₄O₃S
MW	392.52
InChIKey	LGDTYPISRHBAFN-UDFIBAKQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.53
logP	3.5002
PSA	97.91
MR	113.482
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-73.02113
PM7_Total_Energy_ev	-4518.56454
PM7_Electronic_Energy_ev	-40323.17
PM7_Dipole_Debye	6.72297
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.6
PM7_LUMO_Energy_ev	-0.696
PM7_COSMO_Area_square_ang	374.64
PM7_COSMO_Volue_cubic_ang	471.77
PM7_Electron_Affinity_ev	0.696
PM7_Ionization_Energy_ev	8.6
PM7_Energy_Gap_ev	7.904
PM7_Global_Hardness_ev	3.952
PM7_Global_Softness_ev	0.25303643724696356
PM7_Chemical_Potential_ev	-4.648
PM7_Electronigativity_ev	4.648
PM7_Back_Donation_Energy_ev	-0.988
PM7_Electrophilicity_ev	2.7332874493927126
OPENEYE_Name	5-[(1~{S},2~{R})-2-[2-(4-methyl-1-piperidyl)ethyl]pyrrolidin-1-yl]sulfonyl-1~{H}-benzimidazol-2-ol
SMILES	c1cc(cc2c1[nH]c(n2)O)S(=O)(=O)N3CCCC3CCN4CCC(CC4)C
Canonical_SMILES	C[C@@H]1CCN(CC1)CC[C@H]1CCCN1S(=O)(=O)c1ccc2c(c1)nc([nH]2)O
InChI	1/C19H28N4O3S/c1-14-6-10-22(11-7-14)12-8-15-3-2-9-23(15)27(25,26)16-4-5-17-18(13-16)21-19(24)20-17/h4-5,13-15H,2-3,6-12H2,1H3,(H2,20,21,24)/f/h20,24H
InChI_3D	1S/C19H28N4O3S/c1-14-6-10-22(11-7-14)12-8-15-3-2-9-23(15)27(25,26)16-4-5-17-18(13-16)21-19(24)20-17/h4-5,13-15H,2-3,6-12H2,1H3,(H2,20,21,24)/t15-/m1/s1
AuxInfo	1/1/N:17,8,9,2,1,10,11,18,12,13,14,19,3,15,16,6,5,4,7,21,20,22,23,26,24,25,27/E:(6,7)(10,11)(25,26)/F:m/E:m/CRV:27.6/rA:55cCCCCCCCCCCCCCCCCCCCNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;;s8;;;s8;s10;s11;s10s11;s9;s15;s16;s18;s4d7;s5s7;s13s14s19;s12s16;;;s7;s6s23d24d25;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s17;s17;s18;s18;s19;s19;s21;s26;/rC:.868,.5079,0;;.868,-1.5037,0;1.736,-1.0071,0;1.736,0,0;0,-1.0058,0;3.2858,-.5036,0;-3.966,-2.7215,0;-3.4654,-3.5889,0;-.6218,-6.8983,0;-2.3568,-6.8962,0;-3.2949,-1.9803,0;-.6207,-5.8931,0;-2.3557,-5.891,0;-1.4899,-7.3948,0;-2.4852,-3.3832,0;-2.6151,-8.7351,0;-1.4852,-3.3844,0;-1.4864,-4.3844,0;2.6938,-1.3184,0;2.6938,.311,0;-1.4875,-5.3844,0;-2.3796,-2.3841,0;-.3641,-2.3723,0;-1.3665,-.6417,0;4.2858,-.5035,0;-.8653,-1.507,0;.868,1.0079,0;-.4337,.2487,0;.8677,-2.0037,0;-4.3708,-3.015,0;-4.2999,-2.3493,0;-3.3117,-4.0647,0;-3.9223,-3.7919,0;-.4523,-7.3687,0;-.1293,-6.8125,0;-2.8492,-6.8093,0;-2.5275,-7.3662,0;-3.6992,-1.6861,0;-3.0454,-1.5469,0;-.1285,-5.9815,0;-.4472,-5.4241,0;-2.528,-5.4216,0;-2.848,-5.9782,0;-1.1694,-7.7785,0;-2.4338,-3.8805,0;-2.9981,-8.4136,0;-2.2322,-9.0566,0;-2.9366,-9.118,0;-.9852,-3.385,0;-1.4846,-2.8844,0;-1.9864,-4.3838,0;-.9864,-4.385,0;2.8483,.7865,0;4.5358,-.0705,0;
Duplicates	CHEMBL112150_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112150_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112150_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112150_p0_t0.sdf