CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191098_t1 (2533382)

Formula C₂₁H₂₇N₅O₃S

MW 429.54

InChIKey WWVQXSSHOVYIEY-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 60

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.57

logP 3.9328

PSA 110.54

MR 126.038

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -44.19837

PM7_Total_Energy_ev -4936.85878

PM7_Electronic_Energy_ev -40943.68859

PM7_Dipole_Debye 4.88183

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.195

PM7_LUMO_Energy_ev -0.575

PM7_COSMO_Area_square_ang 435.79

PM7_COSMO_Volue_cubic_ang 499.04

PM7_Electron_Affinity_ev 0.575

PM7_Ionization_Energy_ev 8.195

PM7_Energy_Gap_ev 7.62

PM7_Global_Hardness_ev 3.81

PM7_Global_Softness_ev 0.26246719160104987

PM7_Chemical_Potential_ev -4.385

PM7_Electronigativity_ev 4.385

PM7_Back_Donation_Energy_ev -0.9525

PM7_Electrophilicity_ev 2.5233891076115484

OPENEYE_Name 1-[5-[6-(4-ethylsulfonylpiperazin-1-yl)-1~{H}-benzimidazol-2-yl]-2,4-dimethyl-1~{H}-pyrrol-3-yl]ethanone

SMILES c1cc(cc2c1nc([nH]2)c3c(c(c([nH]3)C)C(=O)C)C)N4CCN(CC4)S(=O)(=O)CC

Canonical_SMILES CCS(=O)(=O)N1CCN(CC1)c1ccc2c(c1)[nH]c(n2)c1[nH]c(c(c1C)C(=O)C)C

InChI 1/C21H27N5O3S/c1-5-30(28,29)26-10-8-25(9-11-26)16-6-7-17-18(12-16)24-21(23-17)20-13(2)19(15(4)27)14(3)22-20/h6-7,12,22H,5,8-11H2,1-4H3,(H,23,24)/f/h24H

InChI_3D 1S/C21H27N5O3S/c1-5-30(28,29)26-10-8-25(9-11-26)16-6-7-17-18(12-16)24-21(23-17)20-13(2)19(15(4)27)14(3)22-20/h6-7,12,22H,5,8-11H2,1-4H3,(H,23,24)

AuxInfo 1/1/N:20,17,18,19,21,2,1,13,14,15,16,3,5,10,12,8,7,6,4,9,11,24,23,22,25,26,27,28,29,30/E:(8,9)(10,11)(28,29)/F:m/E:m/CRV:30.6/rA:57nCCCCCCCCCCCCCCCCCCCCCNNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s4;s3;s1d6;s2d3;d5;d4;s9;s4;;;s13;s14;s5;s10;s12;;s20;s6s11;s7d11;s9s10;s8s13s14;s15s16;d12;;;s21s26d28d29;s1;s2;s3;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s24;/rC:.868,-.4979,0;;.868,1.5137,0;5.8282,1.0039,0;4.8753,1.312,0;1.736,1.0058,0;1.736,-.0013,0;0,1.0058,0;4.2858,.5023,0;5.8271,.004,0;3.2858,.5022,0;6.6371,1.5918,0;-.8676,2.5033,0;-1.7306,.9984,0;-1.7395,3.0033,0;-2.6025,1.4984,0;4.566,2.263,0;6.6372,-.5823,0;6.5325,2.5863,0;-5.2137,3.9957,0;-4.3462,3.4983,0;2.6938,1.3168,0;2.6938,-.3126,0;4.8772,-.3098,0;-.8675,1.5033,0;-2.6113,2.5033,0;7.5507,1.1852,0;-3.9762,2.1333,0;-2.9813,3.8683,0;-3.4788,3.0008,0;.8677,-.9979,0;-.4327,-.2506,0;.868,2.0137,0;-.3751,2.417,0;-.6975,2.9735,0;-2.0506,.6141,0;-1.4074,.6169,0;-1.4185,3.3866,0;-2.0606,3.3866,0;-3.0955,1.5819,0;-2.7713,1.0277,0;4.0905,2.1083,0;5.0415,2.4176,0;4.4114,2.7385,0;6.9303,-.1772,0;6.344,-.9874,0;7.0422,-.8754,0;6.0352,2.534,0;7.0297,2.6386,0;6.4801,3.0836,0;-4.965,4.4295,0;-5.4625,3.562,0;-5.6475,4.2445,0;-4.595,3.0645,0;-4.0975,3.932,0;2.8483,1.7923,0;4.7241,-.7858,0;

Duplicates CHEMBL5191098_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191098_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191098_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191098_t1.sdf

Formula	C₂₁H₂₇N₅O₃S
MW	429.54
InChIKey	WWVQXSSHOVYIEY-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	60
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.57
logP	3.9328
PSA	110.54
MR	126.038
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-44.19837
PM7_Total_Energy_ev	-4936.85878
PM7_Electronic_Energy_ev	-40943.68859
PM7_Dipole_Debye	4.88183
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.195
PM7_LUMO_Energy_ev	-0.575
PM7_COSMO_Area_square_ang	435.79
PM7_COSMO_Volue_cubic_ang	499.04
PM7_Electron_Affinity_ev	0.575
PM7_Ionization_Energy_ev	8.195
PM7_Energy_Gap_ev	7.62
PM7_Global_Hardness_ev	3.81
PM7_Global_Softness_ev	0.26246719160104987
PM7_Chemical_Potential_ev	-4.385
PM7_Electronigativity_ev	4.385
PM7_Back_Donation_Energy_ev	-0.9525
PM7_Electrophilicity_ev	2.5233891076115484
OPENEYE_Name	1-[5-[6-(4-ethylsulfonylpiperazin-1-yl)-1~{H}-benzimidazol-2-yl]-2,4-dimethyl-1~{H}-pyrrol-3-yl]ethanone
SMILES	c1cc(cc2c1nc([nH]2)c3c(c(c([nH]3)C)C(=O)C)C)N4CCN(CC4)S(=O)(=O)CC
Canonical_SMILES	CCS(=O)(=O)N1CCN(CC1)c1ccc2c(c1)[nH]c(n2)c1[nH]c(c(c1C)C(=O)C)C
InChI	1/C21H27N5O3S/c1-5-30(28,29)26-10-8-25(9-11-26)16-6-7-17-18(12-16)24-21(23-17)20-13(2)19(15(4)27)14(3)22-20/h6-7,12,22H,5,8-11H2,1-4H3,(H,23,24)/f/h24H
InChI_3D	1S/C21H27N5O3S/c1-5-30(28,29)26-10-8-25(9-11-26)16-6-7-17-18(12-16)24-21(23-17)20-13(2)19(15(4)27)14(3)22-20/h6-7,12,22H,5,8-11H2,1-4H3,(H,23,24)
AuxInfo	1/1/N:20,17,18,19,21,2,1,13,14,15,16,3,5,10,12,8,7,6,4,9,11,24,23,22,25,26,27,28,29,30/E:(8,9)(10,11)(28,29)/F:m/E:m/CRV:30.6/rA:57nCCCCCCCCCCCCCCCCCCCCCNNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s4;s3;s1d6;s2d3;d5;d4;s9;s4;;;s13;s14;s5;s10;s12;;s20;s6s11;s7d11;s9s10;s8s13s14;s15s16;d12;;;s21s26d28d29;s1;s2;s3;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s24;/rC:.868,-.4979,0;;.868,1.5137,0;5.8282,1.0039,0;4.8753,1.312,0;1.736,1.0058,0;1.736,-.0013,0;0,1.0058,0;4.2858,.5023,0;5.8271,.004,0;3.2858,.5022,0;6.6371,1.5918,0;-.8676,2.5033,0;-1.7306,.9984,0;-1.7395,3.0033,0;-2.6025,1.4984,0;4.566,2.263,0;6.6372,-.5823,0;6.5325,2.5863,0;-5.2137,3.9957,0;-4.3462,3.4983,0;2.6938,1.3168,0;2.6938,-.3126,0;4.8772,-.3098,0;-.8675,1.5033,0;-2.6113,2.5033,0;7.5507,1.1852,0;-3.9762,2.1333,0;-2.9813,3.8683,0;-3.4788,3.0008,0;.8677,-.9979,0;-.4327,-.2506,0;.868,2.0137,0;-.3751,2.417,0;-.6975,2.9735,0;-2.0506,.6141,0;-1.4074,.6169,0;-1.4185,3.3866,0;-2.0606,3.3866,0;-3.0955,1.5819,0;-2.7713,1.0277,0;4.0905,2.1083,0;5.0415,2.4176,0;4.4114,2.7385,0;6.9303,-.1772,0;6.344,-.9874,0;7.0422,-.8754,0;6.0352,2.534,0;7.0297,2.6386,0;6.4801,3.0836,0;-4.965,4.4295,0;-5.4625,3.562,0;-5.6475,4.2445,0;-4.595,3.0645,0;-4.0975,3.932,0;2.8483,1.7923,0;4.7241,-.7858,0;
Duplicates	CHEMBL5191098_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191098_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191098_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191098_t1.sdf