CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191098_t0 (2533381)

Formula C₂₁H₂₇N₅O₃S

MW 429.54

InChIKey WWVQXSSHOVYIEY-MPIMZMORNA-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 -40.10072

PM7_Total_Energy_ev -4936.68054

PM7_Electronic_Energy_ev -40976.22787

PM7_Dipole_Debye 8.30458

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.21

PM7_LUMO_Energy_ev -0.586

PM7_COSMO_Area_square_ang 436.88

PM7_COSMO_Volue_cubic_ang 498.84

PM7_Electron_Affinity_ev 0.586

PM7_Ionization_Energy_ev 8.21

PM7_Energy_Gap_ev 7.624

PM7_Global_Hardness_ev 3.812

PM7_Global_Softness_ev 0.2623294858342078

PM7_Chemical_Potential_ev -4.398

PM7_Electronigativity_ev 4.398

PM7_Back_Donation_Energy_ev -0.953

PM7_Electrophilicity_ev 2.537041448058762

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

SMILES c1cc(cc2c1[nH]c(n2)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)nc([nH]2)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/h23H

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;s6d11;s7s11;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;s23;s24;/rC:.868,.5079,0;;.868,-1.5037,0;5.8283,-1.005,0;4.8754,-1.3132,0;1.736,-1.0071,0;1.736,0,0;0,-1.0058,0;4.2858,-.5035,0;5.827,-.0051,0;3.2858,-.5036,0;6.6373,-1.5928,0;-.8612,-2.507,0;-1.7307,-1.0058,0;-1.7309,-3.0108,0;-2.6004,-1.5096,0;4.5662,-2.2642,0;6.637,.5813,0;7.5508,-1.1861,0;-5.2008,-4.0182,0;-4.3354,-3.517,0;2.6938,-1.3184,0;2.6938,.311,0;4.8771,.3086,0;-.8653,-1.507,0;-2.6048,-2.5146,0;6.5327,-2.5873,0;-3.9713,-2.1504,0;-2.9689,-3.8811,0;-3.4701,-3.0158,0;.868,1.0079,0;-.4337,.2487,0;.8677,-2.0037,0;-.369,-2.4186,0;-.6891,-2.9764,0;-2.0522,-.623,0;-1.4091,-.623,0;-1.4082,-3.3927,0;-2.0503,-3.3955,0;-3.093,-1.5952,0;-2.7712,-1.0397,0;4.0907,-2.1096,0;5.0417,-2.4188,0;4.4117,-2.7397,0;6.3439,.9863,0;6.9302,.1763,0;7.0421,.8745,0;7.3475,-.7293,0;7.7542,-1.6429,0;8.0076,-.9827,0;-5.4514,-3.5855,0;-4.9502,-4.4509,0;-5.6334,-4.2688,0;-4.0848,-3.9496,0;-4.5861,-3.0843,0;2.8483,.7865,0;4.7239,.7846,0;

Duplicates CHEMBL5191098_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191098_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191098_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191098_t0.sdf

Formula	C₂₁H₂₇N₅O₃S
MW	429.54
InChIKey	WWVQXSSHOVYIEY-MPIMZMORNA-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	-40.10072
PM7_Total_Energy_ev	-4936.68054
PM7_Electronic_Energy_ev	-40976.22787
PM7_Dipole_Debye	8.30458
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.21
PM7_LUMO_Energy_ev	-0.586
PM7_COSMO_Area_square_ang	436.88
PM7_COSMO_Volue_cubic_ang	498.84
PM7_Electron_Affinity_ev	0.586
PM7_Ionization_Energy_ev	8.21
PM7_Energy_Gap_ev	7.624
PM7_Global_Hardness_ev	3.812
PM7_Global_Softness_ev	0.2623294858342078
PM7_Chemical_Potential_ev	-4.398
PM7_Electronigativity_ev	4.398
PM7_Back_Donation_Energy_ev	-0.953
PM7_Electrophilicity_ev	2.537041448058762
OPENEYE_Name	1-[5-[5-(4-ethylsulfonylpiperazin-1-yl)-1~{H}-benzimidazol-2-yl]-2,4-dimethyl-1~{H}-pyrrol-3-yl]ethanone
SMILES	c1cc(cc2c1[nH]c(n2)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)nc([nH]2)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/h23H
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;s6d11;s7s11;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;s23;s24;/rC:.868,.5079,0;;.868,-1.5037,0;5.8283,-1.005,0;4.8754,-1.3132,0;1.736,-1.0071,0;1.736,0,0;0,-1.0058,0;4.2858,-.5035,0;5.827,-.0051,0;3.2858,-.5036,0;6.6373,-1.5928,0;-.8612,-2.507,0;-1.7307,-1.0058,0;-1.7309,-3.0108,0;-2.6004,-1.5096,0;4.5662,-2.2642,0;6.637,.5813,0;7.5508,-1.1861,0;-5.2008,-4.0182,0;-4.3354,-3.517,0;2.6938,-1.3184,0;2.6938,.311,0;4.8771,.3086,0;-.8653,-1.507,0;-2.6048,-2.5146,0;6.5327,-2.5873,0;-3.9713,-2.1504,0;-2.9689,-3.8811,0;-3.4701,-3.0158,0;.868,1.0079,0;-.4337,.2487,0;.8677,-2.0037,0;-.369,-2.4186,0;-.6891,-2.9764,0;-2.0522,-.623,0;-1.4091,-.623,0;-1.4082,-3.3927,0;-2.0503,-3.3955,0;-3.093,-1.5952,0;-2.7712,-1.0397,0;4.0907,-2.1096,0;5.0417,-2.4188,0;4.4117,-2.7397,0;6.3439,.9863,0;6.9302,.1763,0;7.0421,.8745,0;7.3475,-.7293,0;7.7542,-1.6429,0;8.0076,-.9827,0;-5.4514,-3.5855,0;-4.9502,-4.4509,0;-5.6334,-4.2688,0;-4.0848,-3.9496,0;-4.5861,-3.0843,0;2.8483,.7865,0;4.7239,.7846,0;
Duplicates	CHEMBL5191098_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191098_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191098_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191098_t0.sdf