CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198943_t0 (2541896)

Formula C₂₁H₁₈N₄O₈S₂

MW 518.52

InChIKey DMLOVXWZHMRLKC-PDJAEHLQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 35

Number_Rings 3

Number_Bonds 56

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 12

HB_Donor 3

HB_Acceptor 7

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 2.02

logP 5.628

PSA 216.95

MR 127.173

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -164.24705

PM7_Total_Energy_ev -6279.93148

PM7_Electronic_Energy_ev -52945.2107

PM7_Dipole_Debye 6.1712

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.328

PM7_LUMO_Energy_ev -1.551

PM7_COSMO_Area_square_ang 463.79

PM7_COSMO_Volue_cubic_ang 553.54

PM7_Electron_Affinity_ev 1.551

PM7_Ionization_Energy_ev 9.328

PM7_Energy_Gap_ev 7.777

PM7_Global_Hardness_ev 3.8885

PM7_Global_Softness_ev 0.25716857400025717

PM7_Chemical_Potential_ev -5.4395

PM7_Electronigativity_ev 5.4395

PM7_Back_Donation_Energy_ev -0.972125

PM7_Electrophilicity_ev 3.8045724893917963

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

SMILES c1cc(ccc1C(=O)Nc2c(ccs2)C(=O)NC(=O)OCC)S(=O)(=O)Nc3ccc(cc3)[N+](=O)[O-]

Canonical_SMILES CCOC(=O)NC(=O)c1ccsc1NC(=O)c1ccc(cc1)S(=O)(=O)Nc1ccc(cc1)[N](=O)O

InChI 1/C21H18N4O8S2/c1-2-33-21(28)23-19(27)17-11-12-34-20(17)22-18(26)13-3-9-16(10-4-13)35(31,32)24-14-5-7-15(8-6-14)25(29)30/h3-12,24H,2H2,1H3,(H,22,26)(H,23,27,28)/f/h22-23H

InChI_3D 1S/C21H19N4O8S2/c1-2-33-21(28)23-19(27)17-11-12-34-20(17)22-18(26)13-3-9-16(10-4-13)35(31,32)24-14-5-7-15(8-6-14)25(29)30/h3-12,24H,2H2,1H3,(H,22,26)(H,29,30)(H,23,27,28)

AuxInfo 1/1/N:20,21,1,2,3,4,5,6,7,8,9,10,11,13,14,15,12,17,18,16,19,23,24,22,25,27,28,29,26,30,31,32,33,34,35/E:(3,4)(5,6)(7,8)(9,10)(29,30)(31,32)/F:m/E:m/CRV:25.5,35.6/rA:53nCCCCCCCCCCCCCCCCCCCCCNNNN+O-OOOOOOOSSHHHHHHHHHHHHHHHHHH/rB:;;;d3;s4;d1;s2;;d9;s1d2;s9;s3d4;s5d6;s7d8;d12;s11;s12;;;s20;s13;s16s17;s18s19;s14;s25;d17;d18;d19;d25;;;s19s21;s10s16;s15s22d31d32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s20;s21;s21;s22;s23;s24;/rC:3.632,3.5235,0;4.1658,1.8727,0;9.4909,2.9166,0;8.3281,1.6289,0;10.237,2.243,0;9.0742,.9552,0;4.5884,3.8328,0;5.1223,2.182,0;;-.3065,.9518,0;3.4256,2.545,0;1.0015,0,0;8.5403,2.6062,0;10.0324,1.2588,0;5.3384,3.1636,0;1.3133,.9518,0;2.4741,2.2373,0;1.5883,-.8097,0;1.7673,-2.5325,0;3.9355,-4.0486,0;3.3487,-3.2389,0;7.2414,3.779,0;2.2648,1.2595,0;1.1805,-1.7228,0;10.7746,.5887,0;11.7261,.8964,0;1.7319,2.9075,0;2.583,-.7064,0;1.3594,-3.4456,0;10.5653,-.3892,0;5.9822,4.4228,0;6.5976,2.5198,0;2.7619,-2.4292,0;.5008,1.5426,0;6.2899,3.4713,0;3.2604,3.8581,0;4.0605,1.3839,0;9.5948,3.4057,0;7.8522,1.4757,0;10.7122,2.3982,0;8.9681,.4666,0;4.6916,4.322,0;5.4924,1.8458,0;-.2944,-.4041,0;-.7821,1.1061,0;4.3404,-3.7552,0;3.5307,-4.342,0;4.2289,-4.4535,0;2.9439,-3.5323,0;3.7536,-2.9455,0;7.3461,4.2679,0;2.6359,.9244,0;.6831,-1.7744,0;

Duplicates CHEMBL5198943_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198943_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198943_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198943_t0.sdf

Formula	C₂₁H₁₈N₄O₈S₂
MW	518.52
InChIKey	DMLOVXWZHMRLKC-PDJAEHLQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	35
Number_Rings	3
Number_Bonds	56
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	12
HB_Donor	3
HB_Acceptor	7
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	2.02
logP	5.628
PSA	216.95
MR	127.173
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-164.24705
PM7_Total_Energy_ev	-6279.93148
PM7_Electronic_Energy_ev	-52945.2107
PM7_Dipole_Debye	6.1712
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.328
PM7_LUMO_Energy_ev	-1.551
PM7_COSMO_Area_square_ang	463.79
PM7_COSMO_Volue_cubic_ang	553.54
PM7_Electron_Affinity_ev	1.551
PM7_Ionization_Energy_ev	9.328
PM7_Energy_Gap_ev	7.777
PM7_Global_Hardness_ev	3.8885
PM7_Global_Softness_ev	0.25716857400025717
PM7_Chemical_Potential_ev	-5.4395
PM7_Electronigativity_ev	5.4395
PM7_Back_Donation_Energy_ev	-0.972125
PM7_Electrophilicity_ev	3.8045724893917963
OPENEYE_Name	ethyl ~{N}-[2-[[4-[(4-nitrophenyl)sulfamoyl]benzoyl]amino]thiophene-3-carbonyl]carbamate
SMILES	c1cc(ccc1C(=O)Nc2c(ccs2)C(=O)NC(=O)OCC)S(=O)(=O)Nc3ccc(cc3)[N+](=O)[O-]
Canonical_SMILES	CCOC(=O)NC(=O)c1ccsc1NC(=O)c1ccc(cc1)S(=O)(=O)Nc1ccc(cc1)[N](=O)O
InChI	1/C21H18N4O8S2/c1-2-33-21(28)23-19(27)17-11-12-34-20(17)22-18(26)13-3-9-16(10-4-13)35(31,32)24-14-5-7-15(8-6-14)25(29)30/h3-12,24H,2H2,1H3,(H,22,26)(H,23,27,28)/f/h22-23H
InChI_3D	1S/C21H19N4O8S2/c1-2-33-21(28)23-19(27)17-11-12-34-20(17)22-18(26)13-3-9-16(10-4-13)35(31,32)24-14-5-7-15(8-6-14)25(29)30/h3-12,24H,2H2,1H3,(H,22,26)(H,29,30)(H,23,27,28)
AuxInfo	1/1/N:20,21,1,2,3,4,5,6,7,8,9,10,11,13,14,15,12,17,18,16,19,23,24,22,25,27,28,29,26,30,31,32,33,34,35/E:(3,4)(5,6)(7,8)(9,10)(29,30)(31,32)/F:m/E:m/CRV:25.5,35.6/rA:53nCCCCCCCCCCCCCCCCCCCCCNNNN+O-OOOOOOOSSHHHHHHHHHHHHHHHHHH/rB:;;;d3;s4;d1;s2;;d9;s1d2;s9;s3d4;s5d6;s7d8;d12;s11;s12;;;s20;s13;s16s17;s18s19;s14;s25;d17;d18;d19;d25;;;s19s21;s10s16;s15s22d31d32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s20;s21;s21;s22;s23;s24;/rC:3.632,3.5235,0;4.1658,1.8727,0;9.4909,2.9166,0;8.3281,1.6289,0;10.237,2.243,0;9.0742,.9552,0;4.5884,3.8328,0;5.1223,2.182,0;;-.3065,.9518,0;3.4256,2.545,0;1.0015,0,0;8.5403,2.6062,0;10.0324,1.2588,0;5.3384,3.1636,0;1.3133,.9518,0;2.4741,2.2373,0;1.5883,-.8097,0;1.7673,-2.5325,0;3.9355,-4.0486,0;3.3487,-3.2389,0;7.2414,3.779,0;2.2648,1.2595,0;1.1805,-1.7228,0;10.7746,.5887,0;11.7261,.8964,0;1.7319,2.9075,0;2.583,-.7064,0;1.3594,-3.4456,0;10.5653,-.3892,0;5.9822,4.4228,0;6.5976,2.5198,0;2.7619,-2.4292,0;.5008,1.5426,0;6.2899,3.4713,0;3.2604,3.8581,0;4.0605,1.3839,0;9.5948,3.4057,0;7.8522,1.4757,0;10.7122,2.3982,0;8.9681,.4666,0;4.6916,4.322,0;5.4924,1.8458,0;-.2944,-.4041,0;-.7821,1.1061,0;4.3404,-3.7552,0;3.5307,-4.342,0;4.2289,-4.4535,0;2.9439,-3.5323,0;3.7536,-2.9455,0;7.3461,4.2679,0;2.6359,.9244,0;.6831,-1.7744,0;
Duplicates	CHEMBL5198943_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198943_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198943_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198943_t0.sdf