CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191829 (2534167)

Formula C₁₈H₂₀N₂O₄S

MW 360.43

InChIKey IORISTNXZZXQIH-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.65

logP 4.4685

PSA 92.88

MR 97.7249

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -88.09605

PM7_Total_Energy_ev -4209.93403

PM7_Electronic_Energy_ev -32977.22681

PM7_Dipole_Debye 5.74673

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.777

PM7_LUMO_Energy_ev -0.745

PM7_COSMO_Area_square_ang 348.99

PM7_COSMO_Volue_cubic_ang 425.63

PM7_Electron_Affinity_ev 0.745

PM7_Ionization_Energy_ev 8.777

PM7_Energy_Gap_ev 8.032

PM7_Global_Hardness_ev 4.016

PM7_Global_Softness_ev 0.24900398406374502

PM7_Chemical_Potential_ev -4.761

PM7_Electronigativity_ev 4.761

PM7_Back_Donation_Energy_ev -1.004

PM7_Electrophilicity_ev 2.82210171812749

OPENEYE_Name 3-(cyclopropylsulfonylamino)-~{N}-(2-ethoxyphenyl)benzamide

SMILES c1ccc(c(c1)NC(=O)c2cccc(c2)NS(=O)(=O)C3CC3)OCC

Canonical_SMILES CCOc1ccccc1NC(=O)c1cccc(c1)NS(=O)(=O)C1CC1

InChI 1/C18H20N2O4S/c1-2-24-17-9-4-3-8-16(17)19-18(21)13-6-5-7-14(12-13)20-25(22,23)15-10-11-15/h3-9,12,15,20H,2,10-11H2,1H3,(H,19,21)/f/h19H

InChI_3D 1S/C18H20N2O4S/c1-2-24-17-9-4-3-8-16(17)19-18(21)13-6-5-7-14(12-13)20-25(22,23)15-10-11-15/h3-9,12,15,20H,2,10-11H2,1H3,(H,19,21)

AuxInfo 1/1/N:17,18,1,2,3,4,6,5,7,14,15,8,9,10,16,11,12,13,19,20,21,22,23,24,25/E:(10,11)(22,23)/F:m/E:m/CRV:25.6/rA:45nCCCCCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s3;s2;;s4d8;d6s8;d5;d7s11;s9;;s14;s14s15;;s17;s11s13;s10;d13;;;s12s18;s16s20d22d23;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s19;s20;/rC:;-.8675,.4975,0;3.4752,4.9988,0;2.6098,4.4976,0;.8675,.4975,0;4.345,4.4949,0;-.8675,1.5027,0;3.4752,2.9937,0;2.6054,3.4976,0;4.3494,3.4898,0;.8675,1.5027,0;0,2.0104,0;1.7379,3.0001,0;8.8907,3.216,0;9.2344,4.155,0;8.2473,3.984,0;-1.7321,4.0104,0;-.866,3.5104,0;1.735,2.0001,0;5.8636,2.6125,0;.8734,3.5027,0;7.2291,2.2445,0;6.2317,3.978,0;0,3.0104,0;6.7304,3.1112,0;0,-.5,0;-1.3001,.2469,0;3.4752,5.4988,0;2.1772,4.7483,0;1.3001,.2469,0;4.7776,4.7456,0;-1.3012,1.7514,0;3.473,2.4937,0;9.3233,2.9653,0;8.5688,2.8333,0;9.2357,4.655,0;9.7266,4.0671,0;8.0773,4.4542,0;-1.9821,3.5774,0;-2.1651,4.2604,0;-1.4821,4.4434,0;-.616,3.9434,0;-1.116,3.0774,0;2.1673,1.7489,0;5.8629,2.1125,0;

Duplicates CHEMBL5191829

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191829.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191829.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191829.sdf

Formula	C₁₈H₂₀N₂O₄S
MW	360.43
InChIKey	IORISTNXZZXQIH-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.65
logP	4.4685
PSA	92.88
MR	97.7249
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-88.09605
PM7_Total_Energy_ev	-4209.93403
PM7_Electronic_Energy_ev	-32977.22681
PM7_Dipole_Debye	5.74673
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.777
PM7_LUMO_Energy_ev	-0.745
PM7_COSMO_Area_square_ang	348.99
PM7_COSMO_Volue_cubic_ang	425.63
PM7_Electron_Affinity_ev	0.745
PM7_Ionization_Energy_ev	8.777
PM7_Energy_Gap_ev	8.032
PM7_Global_Hardness_ev	4.016
PM7_Global_Softness_ev	0.24900398406374502
PM7_Chemical_Potential_ev	-4.761
PM7_Electronigativity_ev	4.761
PM7_Back_Donation_Energy_ev	-1.004
PM7_Electrophilicity_ev	2.82210171812749
OPENEYE_Name	3-(cyclopropylsulfonylamino)-~{N}-(2-ethoxyphenyl)benzamide
SMILES	c1ccc(c(c1)NC(=O)c2cccc(c2)NS(=O)(=O)C3CC3)OCC
Canonical_SMILES	CCOc1ccccc1NC(=O)c1cccc(c1)NS(=O)(=O)C1CC1
InChI	1/C18H20N2O4S/c1-2-24-17-9-4-3-8-16(17)19-18(21)13-6-5-7-14(12-13)20-25(22,23)15-10-11-15/h3-9,12,15,20H,2,10-11H2,1H3,(H,19,21)/f/h19H
InChI_3D	1S/C18H20N2O4S/c1-2-24-17-9-4-3-8-16(17)19-18(21)13-6-5-7-14(12-13)20-25(22,23)15-10-11-15/h3-9,12,15,20H,2,10-11H2,1H3,(H,19,21)
AuxInfo	1/1/N:17,18,1,2,3,4,6,5,7,14,15,8,9,10,16,11,12,13,19,20,21,22,23,24,25/E:(10,11)(22,23)/F:m/E:m/CRV:25.6/rA:45nCCCCCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s3;s2;;s4d8;d6s8;d5;d7s11;s9;;s14;s14s15;;s17;s11s13;s10;d13;;;s12s18;s16s20d22d23;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s19;s20;/rC:;-.8675,.4975,0;3.4752,4.9988,0;2.6098,4.4976,0;.8675,.4975,0;4.345,4.4949,0;-.8675,1.5027,0;3.4752,2.9937,0;2.6054,3.4976,0;4.3494,3.4898,0;.8675,1.5027,0;0,2.0104,0;1.7379,3.0001,0;8.8907,3.216,0;9.2344,4.155,0;8.2473,3.984,0;-1.7321,4.0104,0;-.866,3.5104,0;1.735,2.0001,0;5.8636,2.6125,0;.8734,3.5027,0;7.2291,2.2445,0;6.2317,3.978,0;0,3.0104,0;6.7304,3.1112,0;0,-.5,0;-1.3001,.2469,0;3.4752,5.4988,0;2.1772,4.7483,0;1.3001,.2469,0;4.7776,4.7456,0;-1.3012,1.7514,0;3.473,2.4937,0;9.3233,2.9653,0;8.5688,2.8333,0;9.2357,4.655,0;9.7266,4.0671,0;8.0773,4.4542,0;-1.9821,3.5774,0;-2.1651,4.2604,0;-1.4821,4.4434,0;-.616,3.9434,0;-1.116,3.0774,0;2.1673,1.7489,0;5.8629,2.1125,0;
Duplicates	CHEMBL5191829
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191829.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191829.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191829.sdf