CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186474 (2528327)

Formula C₁₉H₂₀N₂O₄S

MW 372.44

InChIKey TZIVSSAHFHYQJW-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 6

Unbranched_Chain 1

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 2.77

logP 4.3948

PSA 92.88

MR 100.577

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -90.47293

PM7_Total_Energy_ev -4333.05779

PM7_Electronic_Energy_ev -35280.33572

PM7_Dipole_Debye 9.88977

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.892

PM7_LUMO_Energy_ev -0.843

PM7_COSMO_Area_square_ang 352

PM7_COSMO_Volue_cubic_ang 426.09

PM7_Electron_Affinity_ev 0.843

PM7_Ionization_Energy_ev 8.892

PM7_Energy_Gap_ev 8.049

PM7_Global_Hardness_ev 4.0245

PM7_Global_Softness_ev 0.24847807181016277

PM7_Chemical_Potential_ev -4.8675

PM7_Electronigativity_ev 4.8675

PM7_Back_Donation_Energy_ev -1.006125

PM7_Electrophilicity_ev 2.9435403466269103

OPENEYE_Name ~{N}-chroman-8-yl-2-(cyclopropylsulfonylamino)benzamide

SMILES c1ccc(c(c1)C(=O)Nc2cccc3c2OCCC3)NS(=O)(=O)C4CC4

Canonical_SMILES O=C(c1ccccc1NS(=O)(=O)C1CC1)Nc1cccc2c1OCCC2

InChI 1/C19H20N2O4S/c22-19(20-17-9-3-5-13-6-4-12-25-18(13)17)15-7-1-2-8-16(15)21-26(23,24)14-10-11-14/h1-3,5,7-9,14,21H,4,6,10-12H2,(H,20,22)/f/h20H

InChI_3D 1S/C19H20N2O4S/c22-19(20-17-9-3-5-13-6-4-12-25-18(13)17)15-7-1-2-8-16(15)21-26(23,24)14-10-11-14/h1-3,5,7-9,14,21H,4,6,10-12H2,(H,20,22)

AuxInfo 1/1/N:1,2,3,15,5,14,4,6,7,16,17,18,9,19,8,10,11,12,13,20,21,22,23,24,25,26/E:(10,11)(23,24)/F:m/E:m/CRV:26.6/rA:46nCCCCCCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;s3;d4;s5;d6s8;d7;d9s11;s8;s9;s14;;s16;s15;s16s17;s11s13;s10;d13;;;s12s18;s19s21d23d24;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;/rC:.8726,5.5139,0;.0093,6.0186,0;;.8729,4.5138,0;.868,-.4978,0;-.8625,5.5183,0;0,1.0057,0;.0011,4.0135,0;1.736,-.0012,0;-.871,4.5132,0;.868,1.5138,0;1.7374,1.0057,0;.0014,3.0135,0;2.6026,-.5032,0;3.4761,-.0036,0;-5.4134,4.258,0;-5.7533,5.1984,0;3.4774,1.0034,0;-4.7668,5.0233,0;.8676,2.5138,0;-2.3889,3.6421,0;-.8644,2.5132,0;-3.7558,3.2797,0;-2.7513,5.0091,0;2.6052,1.5109,0;-3.2536,4.1444,0;1.3063,5.7627,0;.0114,6.5186,0;-.4327,-.2506,0;1.3057,4.2633,0;.8677,-.9978,0;-1.2941,5.7707,0;-.4338,1.2544,0;2.9228,-.8872,0;2.2803,-.8855,0;3.9687,.0821,0;3.6456,-.474,0;-5.847,4.0091,0;-5.0931,3.874,0;-5.7525,5.6984,0;-6.2459,5.1125,0;3.6497,1.4728,0;3.9696,.9156,0;-4.5949,5.4928,0;1.3006,2.764,0;-2.3902,3.1421,0;

Duplicates CHEMBL5186474

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186474.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186474.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186474.sdf

Formula	C₁₉H₂₀N₂O₄S
MW	372.44
InChIKey	TZIVSSAHFHYQJW-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	6
Unbranched_Chain	1
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	2.77
logP	4.3948
PSA	92.88
MR	100.577
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-90.47293
PM7_Total_Energy_ev	-4333.05779
PM7_Electronic_Energy_ev	-35280.33572
PM7_Dipole_Debye	9.88977
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.892
PM7_LUMO_Energy_ev	-0.843
PM7_COSMO_Area_square_ang	352
PM7_COSMO_Volue_cubic_ang	426.09
PM7_Electron_Affinity_ev	0.843
PM7_Ionization_Energy_ev	8.892
PM7_Energy_Gap_ev	8.049
PM7_Global_Hardness_ev	4.0245
PM7_Global_Softness_ev	0.24847807181016277
PM7_Chemical_Potential_ev	-4.8675
PM7_Electronigativity_ev	4.8675
PM7_Back_Donation_Energy_ev	-1.006125
PM7_Electrophilicity_ev	2.9435403466269103
OPENEYE_Name	~{N}-chroman-8-yl-2-(cyclopropylsulfonylamino)benzamide
SMILES	c1ccc(c(c1)C(=O)Nc2cccc3c2OCCC3)NS(=O)(=O)C4CC4
Canonical_SMILES	O=C(c1ccccc1NS(=O)(=O)C1CC1)Nc1cccc2c1OCCC2
InChI	1/C19H20N2O4S/c22-19(20-17-9-3-5-13-6-4-12-25-18(13)17)15-7-1-2-8-16(15)21-26(23,24)14-10-11-14/h1-3,5,7-9,14,21H,4,6,10-12H2,(H,20,22)/f/h20H
InChI_3D	1S/C19H20N2O4S/c22-19(20-17-9-3-5-13-6-4-12-25-18(13)17)15-7-1-2-8-16(15)21-26(23,24)14-10-11-14/h1-3,5,7-9,14,21H,4,6,10-12H2,(H,20,22)
AuxInfo	1/1/N:1,2,3,15,5,14,4,6,7,16,17,18,9,19,8,10,11,12,13,20,21,22,23,24,25,26/E:(10,11)(23,24)/F:m/E:m/CRV:26.6/rA:46nCCCCCCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;s3;d4;s5;d6s8;d7;d9s11;s8;s9;s14;;s16;s15;s16s17;s11s13;s10;d13;;;s12s18;s19s21d23d24;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;/rC:.8726,5.5139,0;.0093,6.0186,0;;.8729,4.5138,0;.868,-.4978,0;-.8625,5.5183,0;0,1.0057,0;.0011,4.0135,0;1.736,-.0012,0;-.871,4.5132,0;.868,1.5138,0;1.7374,1.0057,0;.0014,3.0135,0;2.6026,-.5032,0;3.4761,-.0036,0;-5.4134,4.258,0;-5.7533,5.1984,0;3.4774,1.0034,0;-4.7668,5.0233,0;.8676,2.5138,0;-2.3889,3.6421,0;-.8644,2.5132,0;-3.7558,3.2797,0;-2.7513,5.0091,0;2.6052,1.5109,0;-3.2536,4.1444,0;1.3063,5.7627,0;.0114,6.5186,0;-.4327,-.2506,0;1.3057,4.2633,0;.8677,-.9978,0;-1.2941,5.7707,0;-.4338,1.2544,0;2.9228,-.8872,0;2.2803,-.8855,0;3.9687,.0821,0;3.6456,-.474,0;-5.847,4.0091,0;-5.0931,3.874,0;-5.7525,5.6984,0;-6.2459,5.1125,0;3.6497,1.4728,0;3.9696,.9156,0;-4.5949,5.4928,0;1.3006,2.764,0;-2.3902,3.1421,0;
Duplicates	CHEMBL5186474
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186474.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186474.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186474.sdf