CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191279 (2533579)

Formula C₂₀H₁₈N₄O₆S₂

MW 474.51

InChIKey DERVPWCGBGBCJQ-JKZKCNJSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 52

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 10

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 2.91

logP 4.7002

PSA 180.18

MR 117.726

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -153.00026

PM7_Total_Energy_ev -5569.42759

PM7_Electronic_Energy_ev -44685.76184

PM7_Dipole_Debye 7.48821

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.196

PM7_LUMO_Energy_ev -1.206

PM7_COSMO_Area_square_ang 449.88

PM7_COSMO_Volue_cubic_ang 506.23

PM7_Electron_Affinity_ev 1.206

PM7_Ionization_Energy_ev 9.196

PM7_Energy_Gap_ev 7.99

PM7_Global_Hardness_ev 3.995

PM7_Global_Softness_ev 0.2503128911138924

PM7_Chemical_Potential_ev -5.201

PM7_Electronigativity_ev 5.201

PM7_Back_Donation_Energy_ev -0.99875

PM7_Electrophilicity_ev 3.3855320400500624

OPENEYE_Name ethyl ~{N}-[2-[[4-(2-pyridylsulfamoyl)benzoyl]amino]thiophene-3-carbonyl]carbamate

SMILES c1ccnc(c1)NS(=O)(=O)c2ccc(cc2)C(=O)Nc3c(ccs3)C(=O)NC(=O)OCC

Canonical_SMILES CCOC(=O)NC(=O)c1ccsc1NC(=O)c1ccc(cc1)S(=O)(=O)Nc1ccccn1

InChI 1/C20H18N4O6S2/c1-2-30-20(27)23-18(26)15-10-12-31-19(15)22-17(25)13-6-8-14(9-7-13)32(28,29)24-16-5-3-4-11-21-16/h3-12H,2H2,1H3,(H,21,24)(H,22,25)(H,23,26,27)/f/h22-24H

InChI_3D 1S/C20H18N4O6S2/c1-2-30-20(27)23-18(26)15-10-12-31-19(15)22-17(25)13-6-8-14(9-7-13)32(28,29)24-16-5-3-4-11-21-16/h3-12H,2H2,1H3,(H,21,24)(H,22,25)(H,23,26,27)

AuxInfo 1/1/N:19,20,1,2,7,3,4,5,6,8,9,10,11,13,12,14,16,17,15,18,21,23,24,22,25,26,27,28,29,30,31,32/E:(6,7)(8,9)(28,29)/F:m/E:m/CRV:32.6/rA:50nCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOSSHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;;s2;d8;s3d4;s8;s5d6;d7;d12;s11;s12;;;s19;d9s14;s14;s15s16;s17s18;d16;d17;d18;;;s18s20;s10s15;s13s22d28d29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s19;s20;s20;s22;s23;s24;/rC:;-.8675,.4975,0;2.6129,5.5105,0;.8779,5.5156,0;2.6099,4.5053,0;.8749,4.5104,0;.8675,.4975,0;3.1263,10.0489,0;-.8675,1.5027,0;2.1264,10.0506,0;1.7468,6.0105,0;3.4317,9.0951,0;1.7409,4.0001,0;.8675,1.5027,0;2.6202,8.508,0;1.7498,7.0105,0;4.3817,8.7831,0;5.5366,7.4923,0;7.6416,5.8895,0;6.6916,6.2015,0;0,2.0104,0;1.735,2.0001,0;2.6173,7.508,0;4.5866,7.8043,0;.8852,7.5131,0;5.127,9.4499,0;6.2819,8.1591,0;2.7379,2.9972,0;.738,3.0031,0;5.7415,6.5135,0;1.8098,9.1017,0;1.7379,3.0001,0;0,-.5,0;-1.3001,.2469,0;3.0462,5.7598,0;.446,5.7675,0;3.0429,4.2553,0;.4404,4.263,0;1.3001,.2469,0;3.4214,10.4525,0;-1.3012,1.7514,0;1.8344,10.4565,0;7.4856,5.4144,0;7.7976,6.3645,0;8.1167,5.7335,0;6.8476,6.6765,0;6.5356,5.7264,0;2.1673,1.7489,0;3.0495,7.2567,0;4.2139,7.4709,0;

Duplicates CHEMBL5191279

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191279.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191279.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191279.sdf

Formula	C₂₀H₁₈N₄O₆S₂
MW	474.51
InChIKey	DERVPWCGBGBCJQ-JKZKCNJSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	52
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	10
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	2.91
logP	4.7002
PSA	180.18
MR	117.726
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-153.00026
PM7_Total_Energy_ev	-5569.42759
PM7_Electronic_Energy_ev	-44685.76184
PM7_Dipole_Debye	7.48821
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.196
PM7_LUMO_Energy_ev	-1.206
PM7_COSMO_Area_square_ang	449.88
PM7_COSMO_Volue_cubic_ang	506.23
PM7_Electron_Affinity_ev	1.206
PM7_Ionization_Energy_ev	9.196
PM7_Energy_Gap_ev	7.99
PM7_Global_Hardness_ev	3.995
PM7_Global_Softness_ev	0.2503128911138924
PM7_Chemical_Potential_ev	-5.201
PM7_Electronigativity_ev	5.201
PM7_Back_Donation_Energy_ev	-0.99875
PM7_Electrophilicity_ev	3.3855320400500624
OPENEYE_Name	ethyl ~{N}-[2-[[4-(2-pyridylsulfamoyl)benzoyl]amino]thiophene-3-carbonyl]carbamate
SMILES	c1ccnc(c1)NS(=O)(=O)c2ccc(cc2)C(=O)Nc3c(ccs3)C(=O)NC(=O)OCC
Canonical_SMILES	CCOC(=O)NC(=O)c1ccsc1NC(=O)c1ccc(cc1)S(=O)(=O)Nc1ccccn1
InChI	1/C20H18N4O6S2/c1-2-30-20(27)23-18(26)15-10-12-31-19(15)22-17(25)13-6-8-14(9-7-13)32(28,29)24-16-5-3-4-11-21-16/h3-12H,2H2,1H3,(H,21,24)(H,22,25)(H,23,26,27)/f/h22-24H
InChI_3D	1S/C20H18N4O6S2/c1-2-30-20(27)23-18(26)15-10-12-31-19(15)22-17(25)13-6-8-14(9-7-13)32(28,29)24-16-5-3-4-11-21-16/h3-12H,2H2,1H3,(H,21,24)(H,22,25)(H,23,26,27)
AuxInfo	1/1/N:19,20,1,2,7,3,4,5,6,8,9,10,11,13,12,14,16,17,15,18,21,23,24,22,25,26,27,28,29,30,31,32/E:(6,7)(8,9)(28,29)/F:m/E:m/CRV:32.6/rA:50nCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOSSHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;;s2;d8;s3d4;s8;s5d6;d7;d12;s11;s12;;;s19;d9s14;s14;s15s16;s17s18;d16;d17;d18;;;s18s20;s10s15;s13s22d28d29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s19;s20;s20;s22;s23;s24;/rC:;-.8675,.4975,0;2.6129,5.5105,0;.8779,5.5156,0;2.6099,4.5053,0;.8749,4.5104,0;.8675,.4975,0;3.1263,10.0489,0;-.8675,1.5027,0;2.1264,10.0506,0;1.7468,6.0105,0;3.4317,9.0951,0;1.7409,4.0001,0;.8675,1.5027,0;2.6202,8.508,0;1.7498,7.0105,0;4.3817,8.7831,0;5.5366,7.4923,0;7.6416,5.8895,0;6.6916,6.2015,0;0,2.0104,0;1.735,2.0001,0;2.6173,7.508,0;4.5866,7.8043,0;.8852,7.5131,0;5.127,9.4499,0;6.2819,8.1591,0;2.7379,2.9972,0;.738,3.0031,0;5.7415,6.5135,0;1.8098,9.1017,0;1.7379,3.0001,0;0,-.5,0;-1.3001,.2469,0;3.0462,5.7598,0;.446,5.7675,0;3.0429,4.2553,0;.4404,4.263,0;1.3001,.2469,0;3.4214,10.4525,0;-1.3012,1.7514,0;1.8344,10.4565,0;7.4856,5.4144,0;7.7976,6.3645,0;8.1167,5.7335,0;6.8476,6.6765,0;6.5356,5.7264,0;2.1673,1.7489,0;3.0495,7.2567,0;4.2139,7.4709,0;
Duplicates	CHEMBL5191279
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191279.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191279.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191279.sdf