CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191409 (2533727)

Formula C₁₉H₂₂N₂O₄S

MW 374.45

InChIKey PNPJJWIOGKXQIV-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 9

Unbranched_Chain 4

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 3.48

logP 4.8586

PSA 92.88

MR 102.532

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -95.12044

PM7_Total_Energy_ev -4359.91243

PM7_Electronic_Energy_ev -35663.61573

PM7_Dipole_Debye 9.83683

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.895

PM7_LUMO_Energy_ev -0.851

PM7_COSMO_Area_square_ang 366.97

PM7_COSMO_Volue_cubic_ang 449.06

PM7_Electron_Affinity_ev 0.851

PM7_Ionization_Energy_ev 8.895

PM7_Energy_Gap_ev 8.044

PM7_Global_Hardness_ev 4.022

PM7_Global_Softness_ev 0.2486325211337643

PM7_Chemical_Potential_ev -4.873

PM7_Electronigativity_ev 4.873

PM7_Back_Donation_Energy_ev -1.0055

PM7_Electrophilicity_ev 2.9520299602187965

OPENEYE_Name 2-(cyclopropylsulfonylamino)-~{N}-(2-propoxyphenyl)benzamide

SMILES c1ccc(c(c1)C(=O)Nc2ccccc2OCCC)NS(=O)(=O)C3CC3

Canonical_SMILES CCCOc1ccccc1NC(=O)c1ccccc1NS(=O)(=O)C1CC1

InChI 1/C19H22N2O4S/c1-2-13-25-18-10-6-5-9-17(18)20-19(22)15-7-3-4-8-16(15)21-26(23,24)14-11-12-14/h3-10,14,21H,2,11-13H2,1H3,(H,20,22)/f/h20H

InChI_3D 1S/C19H22N2O4S/c1-2-13-25-18-10-6-5-9-17(18)20-19(22)15-7-3-4-8-16(15)21-26(23,24)14-11-12-14/h3-10,14,21H,2,11-13H2,1H3,(H,20,22)

AuxInfo 1/1/N:17,18,1,2,3,4,5,6,7,8,14,15,19,16,9,10,11,12,13,20,21,22,23,24,25,26/E:(11,12)(23,24)/F:m/E:m/CRV:26.6/rA:48nCCCCCCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;d5;d6s9;d7;d8s11;s9;;s14;s14s15;;s17;s18;s11s13;s10;d13;;;s12s19;s16s21d23d24;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s19;s19;s20;s21;/rC:;-.8675,.4975,0;5.2021,1.9847,0;5.2109,2.9847,0;.8675,.4975,0;-.8675,1.5027,0;4.3346,1.4873,0;4.3434,3.4924,0;.8675,1.5027,0;0,2.0104,0;3.467,1.995,0;3.467,3.0002,0;1.735,2.0001,0;-2.0396,6.0771,0;-3.0245,5.9038,0;-2.3816,5.1354,0;2.6217,6.5052,0;2.6158,5.5052,0;2.6099,4.5053,0;2.5995,1.4976,0;0,3.7604,0;1.7379,3.0001,0;-.366,5.1264,0;-1.366,3.3944,0;2.604,3.5053,0;-.866,4.2604,0;0,-.5,0;-1.3001,.2469,0;5.6337,1.7322,0;5.6458,3.2315,0;1.3001,.2469,0;-1.3012,1.7514,0;4.3324,.9873,0;4.3478,3.9924,0;-2.0396,6.5771,0;-1.5472,5.9905,0;-3.4577,5.6543,0;-3.1951,6.3738,0;-2.7032,4.7526,0;3.1217,6.5023,0;2.1217,6.5082,0;2.6246,7.0052,0;2.1158,5.5082,0;3.1158,5.5023,0;2.1099,4.5082,0;3.1099,4.5023,0;2.5981,.9976,0;.433,4.0104,0;

Duplicates CHEMBL5191409

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191409.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191409.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191409.sdf

Formula	C₁₉H₂₂N₂O₄S
MW	374.45
InChIKey	PNPJJWIOGKXQIV-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	9
Unbranched_Chain	4
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	3.48
logP	4.8586
PSA	92.88
MR	102.532
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-95.12044
PM7_Total_Energy_ev	-4359.91243
PM7_Electronic_Energy_ev	-35663.61573
PM7_Dipole_Debye	9.83683
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.895
PM7_LUMO_Energy_ev	-0.851
PM7_COSMO_Area_square_ang	366.97
PM7_COSMO_Volue_cubic_ang	449.06
PM7_Electron_Affinity_ev	0.851
PM7_Ionization_Energy_ev	8.895
PM7_Energy_Gap_ev	8.044
PM7_Global_Hardness_ev	4.022
PM7_Global_Softness_ev	0.2486325211337643
PM7_Chemical_Potential_ev	-4.873
PM7_Electronigativity_ev	4.873
PM7_Back_Donation_Energy_ev	-1.0055
PM7_Electrophilicity_ev	2.9520299602187965
OPENEYE_Name	2-(cyclopropylsulfonylamino)-~{N}-(2-propoxyphenyl)benzamide
SMILES	c1ccc(c(c1)C(=O)Nc2ccccc2OCCC)NS(=O)(=O)C3CC3
Canonical_SMILES	CCCOc1ccccc1NC(=O)c1ccccc1NS(=O)(=O)C1CC1
InChI	1/C19H22N2O4S/c1-2-13-25-18-10-6-5-9-17(18)20-19(22)15-7-3-4-8-16(15)21-26(23,24)14-11-12-14/h3-10,14,21H,2,11-13H2,1H3,(H,20,22)/f/h20H
InChI_3D	1S/C19H22N2O4S/c1-2-13-25-18-10-6-5-9-17(18)20-19(22)15-7-3-4-8-16(15)21-26(23,24)14-11-12-14/h3-10,14,21H,2,11-13H2,1H3,(H,20,22)
AuxInfo	1/1/N:17,18,1,2,3,4,5,6,7,8,14,15,19,16,9,10,11,12,13,20,21,22,23,24,25,26/E:(11,12)(23,24)/F:m/E:m/CRV:26.6/rA:48nCCCCCCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;d5;d6s9;d7;d8s11;s9;;s14;s14s15;;s17;s18;s11s13;s10;d13;;;s12s19;s16s21d23d24;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s19;s19;s20;s21;/rC:;-.8675,.4975,0;5.2021,1.9847,0;5.2109,2.9847,0;.8675,.4975,0;-.8675,1.5027,0;4.3346,1.4873,0;4.3434,3.4924,0;.8675,1.5027,0;0,2.0104,0;3.467,1.995,0;3.467,3.0002,0;1.735,2.0001,0;-2.0396,6.0771,0;-3.0245,5.9038,0;-2.3816,5.1354,0;2.6217,6.5052,0;2.6158,5.5052,0;2.6099,4.5053,0;2.5995,1.4976,0;0,3.7604,0;1.7379,3.0001,0;-.366,5.1264,0;-1.366,3.3944,0;2.604,3.5053,0;-.866,4.2604,0;0,-.5,0;-1.3001,.2469,0;5.6337,1.7322,0;5.6458,3.2315,0;1.3001,.2469,0;-1.3012,1.7514,0;4.3324,.9873,0;4.3478,3.9924,0;-2.0396,6.5771,0;-1.5472,5.9905,0;-3.4577,5.6543,0;-3.1951,6.3738,0;-2.7032,4.7526,0;3.1217,6.5023,0;2.1217,6.5082,0;2.6246,7.0052,0;2.1158,5.5082,0;3.1158,5.5023,0;2.1099,4.5082,0;3.1099,4.5023,0;2.5981,.9976,0;.433,4.0104,0;
Duplicates	CHEMBL5191409
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191409.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191409.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191409.sdf