CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188735 (2530734)

Formula C₁₉H₂₁N₃O₆S

MW 419.45

InChIKey NNJVFPPKOVYNHY-RBEMOWCINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 29

Number_Rings 2

Number_Bonds 51

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -1.99

logP 2.916

PSA 150.05

MR 105.519

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -209.38978

PM7_Total_Energy_ev -5125.21

PM7_Electronic_Energy_ev -39652.70307

PM7_Dipole_Debye 10.31391

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.152

PM7_LUMO_Energy_ev -0.845

PM7_COSMO_Area_square_ang 422.33

PM7_COSMO_Volue_cubic_ang 474.69

PM7_Electron_Affinity_ev 0.845

PM7_Ionization_Energy_ev 9.152

PM7_Energy_Gap_ev 8.307

PM7_Global_Hardness_ev 4.1535

PM7_Global_Softness_ev 0.24076080414108583

PM7_Chemical_Potential_ev -4.9985

PM7_Electronigativity_ev 4.9985

PM7_Back_Donation_Energy_ev -1.038375

PM7_Electrophilicity_ev 3.0077046165884194

OPENEYE_Name 2-[[3-[[2-[(4-ethylbenzoyl)amino]acetyl]amino]phenyl]sulfonylamino]acetic acid

SMILES c1cc(cc(c1)S(=O)(=O)NCC(=O)O)NC(=O)CNC(=O)c2ccc(cc2)CC

Canonical_SMILES CCc1ccc(cc1)C(=O)NCC(=O)Nc1cccc(c1)S(=O)(=O)NCC(=O)O

InChI 1/C19H21N3O6S/c1-2-13-6-8-14(9-7-13)19(26)20-11-17(23)22-15-4-3-5-16(10-15)29(27,28)21-12-18(24)25/h3-10,21H,2,11-12H2,1H3,(H,20,26)(H,22,23)(H,24,25)/f/h20,22,24H

InChI_3D 1S/C19H21N3O6S/c1-2-13-6-8-14(9-7-13)19(26)20-11-17(23)22-15-4-3-5-16(10-15)29(27,28)21-12-18(24)25/h3-10,21H,2,11-12H2,1H3,(H,20,26)(H,22,23)(H,24,25)

AuxInfo 1/1/N:16,17,1,6,7,4,5,2,3,8,18,19,10,9,11,12,14,15,13,21,22,20,24,25,28,23,26,27,29/E:(6,7)(8,9)(24,25)(27,28)/F:16,17,1,6,7,4,5,2,3,8,18,19,10,9,11,12,14,15,13,21,22,20,24,28,25,23,26,27,29/E:(6,7)(8,9)(27,28)/CRV:29.6/rA:50nCCCCCCCCCCCCCCCCCCCNNNOOOOOOSHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;s1;;s2d3;s4d5;s6d8;d7s8;s9;;;;s10s16;s14;s15;s11s14;s13s18;s19;d13;d14;d15;;;s15;s12s22d26d27;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s28;/rC:-.8675,.4975,0;4.3214,-4.5075,0;5.1911,-3.0062,0;5.1912,-5.0114,0;6.0609,-3.5101,0;;-.8675,1.5027,0;.8675,1.5027,0;4.3258,-3.5075,0;6.0654,-4.5152,0;.8675,.4975,0;0,2.0104,0;3.4605,-3.0063,0;1.7313,-1.0038,0;1.7321,5.0104,0;7.796,-5.5178,0;6.9307,-5.0165,0;2.5966,-1.505,0;.866,4.5104,0;1.7328,-.0038,0;3.4619,-2.0063,0;0,4.0104,0;2.5937,-3.505,0;.8646,-1.5025,0;2.5981,4.5104,0;-1,3.0104,0;1,3.0104,0;1.7321,6.0104,0;0,3.0104,0;-1.3001,.2469,0;3.8877,-4.7563,0;5.1911,-2.5062,0;5.189,-5.5114,0;6.4936,-3.2595,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;7.5454,-5.9504,0;8.0466,-5.0851,0;8.2286,-5.7684,0;6.6801,-5.4492,0;7.1813,-4.5839,0;2.346,-1.9377,0;2.8473,-1.0724,0;1.116,4.0774,0;.616,4.9434,0;2.1662,.2456,0;3.8953,-1.7569,0;-.433,4.2604,0;2.1651,6.2604,0;

Duplicates CHEMBL5188735

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188735.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188735.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188735.sdf

Formula	C₁₉H₂₁N₃O₆S
MW	419.45
InChIKey	NNJVFPPKOVYNHY-RBEMOWCINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	29
Number_Rings	2
Number_Bonds	51
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-1.99
logP	2.916
PSA	150.05
MR	105.519
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-209.38978
PM7_Total_Energy_ev	-5125.21
PM7_Electronic_Energy_ev	-39652.70307
PM7_Dipole_Debye	10.31391
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.152
PM7_LUMO_Energy_ev	-0.845
PM7_COSMO_Area_square_ang	422.33
PM7_COSMO_Volue_cubic_ang	474.69
PM7_Electron_Affinity_ev	0.845
PM7_Ionization_Energy_ev	9.152
PM7_Energy_Gap_ev	8.307
PM7_Global_Hardness_ev	4.1535
PM7_Global_Softness_ev	0.24076080414108583
PM7_Chemical_Potential_ev	-4.9985
PM7_Electronigativity_ev	4.9985
PM7_Back_Donation_Energy_ev	-1.038375
PM7_Electrophilicity_ev	3.0077046165884194
OPENEYE_Name	2-[[3-[[2-[(4-ethylbenzoyl)amino]acetyl]amino]phenyl]sulfonylamino]acetic acid
SMILES	c1cc(cc(c1)S(=O)(=O)NCC(=O)O)NC(=O)CNC(=O)c2ccc(cc2)CC
Canonical_SMILES	CCc1ccc(cc1)C(=O)NCC(=O)Nc1cccc(c1)S(=O)(=O)NCC(=O)O
InChI	1/C19H21N3O6S/c1-2-13-6-8-14(9-7-13)19(26)20-11-17(23)22-15-4-3-5-16(10-15)29(27,28)21-12-18(24)25/h3-10,21H,2,11-12H2,1H3,(H,20,26)(H,22,23)(H,24,25)/f/h20,22,24H
InChI_3D	1S/C19H21N3O6S/c1-2-13-6-8-14(9-7-13)19(26)20-11-17(23)22-15-4-3-5-16(10-15)29(27,28)21-12-18(24)25/h3-10,21H,2,11-12H2,1H3,(H,20,26)(H,22,23)(H,24,25)
AuxInfo	1/1/N:16,17,1,6,7,4,5,2,3,8,18,19,10,9,11,12,14,15,13,21,22,20,24,25,28,23,26,27,29/E:(6,7)(8,9)(24,25)(27,28)/F:16,17,1,6,7,4,5,2,3,8,18,19,10,9,11,12,14,15,13,21,22,20,24,28,25,23,26,27,29/E:(6,7)(8,9)(27,28)/CRV:29.6/rA:50nCCCCCCCCCCCCCCCCCCCNNNOOOOOOSHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;s1;;s2d3;s4d5;s6d8;d7s8;s9;;;;s10s16;s14;s15;s11s14;s13s18;s19;d13;d14;d15;;;s15;s12s22d26d27;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s28;/rC:-.8675,.4975,0;4.3214,-4.5075,0;5.1911,-3.0062,0;5.1912,-5.0114,0;6.0609,-3.5101,0;;-.8675,1.5027,0;.8675,1.5027,0;4.3258,-3.5075,0;6.0654,-4.5152,0;.8675,.4975,0;0,2.0104,0;3.4605,-3.0063,0;1.7313,-1.0038,0;1.7321,5.0104,0;7.796,-5.5178,0;6.9307,-5.0165,0;2.5966,-1.505,0;.866,4.5104,0;1.7328,-.0038,0;3.4619,-2.0063,0;0,4.0104,0;2.5937,-3.505,0;.8646,-1.5025,0;2.5981,4.5104,0;-1,3.0104,0;1,3.0104,0;1.7321,6.0104,0;0,3.0104,0;-1.3001,.2469,0;3.8877,-4.7563,0;5.1911,-2.5062,0;5.189,-5.5114,0;6.4936,-3.2595,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;7.5454,-5.9504,0;8.0466,-5.0851,0;8.2286,-5.7684,0;6.6801,-5.4492,0;7.1813,-4.5839,0;2.346,-1.9377,0;2.8473,-1.0724,0;1.116,4.0774,0;.616,4.9434,0;2.1662,.2456,0;3.8953,-1.7569,0;-.433,4.2604,0;2.1651,6.2604,0;
Duplicates	CHEMBL5188735
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188735.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188735.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188735.sdf