CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197453 (2540325)

Formula C₁₉H₁₈N₂O₅S

MW 386.42

InChIKey ASPJZALEBVJBFL-HPHMPNDVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.42

logP 4.895

PSA 111.22

MR 101.582

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -113.12017

PM7_Total_Energy_ev -4600.60752

PM7_Electronic_Energy_ev -39050.22901

PM7_Dipole_Debye 4.47288

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.841

PM7_LUMO_Energy_ev -1.106

PM7_COSMO_Area_square_ang 333.52

PM7_COSMO_Volue_cubic_ang 435.92

PM7_Electron_Affinity_ev 1.106

PM7_Ionization_Energy_ev 8.841

PM7_Energy_Gap_ev 7.735

PM7_Global_Hardness_ev 3.8675

PM7_Global_Softness_ev 0.2585649644473174

PM7_Chemical_Potential_ev -4.9735

PM7_Electronigativity_ev 4.9735

PM7_Back_Donation_Energy_ev -0.966875

PM7_Electrophilicity_ev 3.197892986425339

OPENEYE_Name [2-[5-[methyl(o-tolyl)carbamoyl]-2-furyl]phenyl] sulfamate

SMILES c1ccc(c(c1)c2ccc(o2)C(=O)N(c3ccccc3C)C)OS(=O)(=O)N

Canonical_SMILES O=C(N(c1ccccc1C)C)c1ccc(o1)c1ccccc1OS(=O)(=O)N

InChI 1/C19H18N2O5S/c1-13-7-3-5-9-15(13)21(2)19(22)18-12-11-16(25-18)14-8-4-6-10-17(14)26-27(20,23)24/h3-12H,1-2H3,(H2,20,23,24)/f/h20H2

InChI_3D 1S/C19H18N2O5S/c1-13-7-3-5-9-15(13)21(2)19(22)18-12-11-16(25-18)14-8-4-6-10-17(14)26-27(20,23)24/h3-12H,1-2H3,(H2,20,23,24)

AuxInfo 1/1/N:18,19,2,1,3,4,6,5,7,8,9,10,12,11,13,15,14,16,17,20,21,22,23,24,25,26,27/E:(23,24)/F:m/E:m/CRV:27.6/rA:45nCCCCCCCCCCCCCCCCCCCNNOOOOOSHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;;s9;d5;d6;d7s12;d8s11;d9s11;d10;s16;s12;;;s13s17s19;d17;;;s15s16;s14;s20d23d24s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s18;s19;s19;s19;s20;s20;/rC:-2.4154,2.5529,0;5.8714,1.5156,0;5.1311,2.1879,0;-3.1622,1.8878,0;-1.4642,2.2442,0;5.6649,.5371,0;4.1746,1.8786,0;-2.9557,.904,0;;1.0015,0,0;-1.2577,1.2604,0;4.7085,.2278,0;3.9585,.897,0;-2.0024,.5853,0;-.3065,.9518,0;1.3133,.9518,0;2.2648,1.2595,0;4.3473,-1.4845,0;2.7977,-.3885,0;-3.2866,-1.7278,0;3.007,.5893,0;2.4741,2.2373,0;-1.8746,-1.8054,0;-3.209,-.3157,0;.5008,1.5426,0;-1.797,-.3933,0;-2.5418,-1.0606,0;-2.5181,3.0422,0;6.3471,1.6694,0;5.2364,2.6767,0;-3.6371,2.0442,0;-1.0922,2.5783,0;6.0365,.2025,0;3.8045,2.2148,0;-3.3291,.5715,0;-.2944,-.4041,0;1.2949,-.4049,0;3.858,-1.3813,0;4.8365,-1.5877,0;4.2441,-1.9738,0;3.2866,-.4932,0;2.3088,-.2839,0;2.6931,-.8775,0;-3.7618,-1.5721,0;-3.1839,-2.2171,0;

Duplicates CHEMBL5197453

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197453.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197453.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197453.sdf

Formula	C₁₉H₁₈N₂O₅S
MW	386.42
InChIKey	ASPJZALEBVJBFL-HPHMPNDVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.42
logP	4.895
PSA	111.22
MR	101.582
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-113.12017
PM7_Total_Energy_ev	-4600.60752
PM7_Electronic_Energy_ev	-39050.22901
PM7_Dipole_Debye	4.47288
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.841
PM7_LUMO_Energy_ev	-1.106
PM7_COSMO_Area_square_ang	333.52
PM7_COSMO_Volue_cubic_ang	435.92
PM7_Electron_Affinity_ev	1.106
PM7_Ionization_Energy_ev	8.841
PM7_Energy_Gap_ev	7.735
PM7_Global_Hardness_ev	3.8675
PM7_Global_Softness_ev	0.2585649644473174
PM7_Chemical_Potential_ev	-4.9735
PM7_Electronigativity_ev	4.9735
PM7_Back_Donation_Energy_ev	-0.966875
PM7_Electrophilicity_ev	3.197892986425339
OPENEYE_Name	[2-[5-[methyl(o-tolyl)carbamoyl]-2-furyl]phenyl] sulfamate
SMILES	c1ccc(c(c1)c2ccc(o2)C(=O)N(c3ccccc3C)C)OS(=O)(=O)N
Canonical_SMILES	O=C(N(c1ccccc1C)C)c1ccc(o1)c1ccccc1OS(=O)(=O)N
InChI	1/C19H18N2O5S/c1-13-7-3-5-9-15(13)21(2)19(22)18-12-11-16(25-18)14-8-4-6-10-17(14)26-27(20,23)24/h3-12H,1-2H3,(H2,20,23,24)/f/h20H2
InChI_3D	1S/C19H18N2O5S/c1-13-7-3-5-9-15(13)21(2)19(22)18-12-11-16(25-18)14-8-4-6-10-17(14)26-27(20,23)24/h3-12H,1-2H3,(H2,20,23,24)
AuxInfo	1/1/N:18,19,2,1,3,4,6,5,7,8,9,10,12,11,13,15,14,16,17,20,21,22,23,24,25,26,27/E:(23,24)/F:m/E:m/CRV:27.6/rA:45nCCCCCCCCCCCCCCCCCCCNNOOOOOSHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;;s9;d5;d6;d7s12;d8s11;d9s11;d10;s16;s12;;;s13s17s19;d17;;;s15s16;s14;s20d23d24s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s18;s19;s19;s19;s20;s20;/rC:-2.4154,2.5529,0;5.8714,1.5156,0;5.1311,2.1879,0;-3.1622,1.8878,0;-1.4642,2.2442,0;5.6649,.5371,0;4.1746,1.8786,0;-2.9557,.904,0;;1.0015,0,0;-1.2577,1.2604,0;4.7085,.2278,0;3.9585,.897,0;-2.0024,.5853,0;-.3065,.9518,0;1.3133,.9518,0;2.2648,1.2595,0;4.3473,-1.4845,0;2.7977,-.3885,0;-3.2866,-1.7278,0;3.007,.5893,0;2.4741,2.2373,0;-1.8746,-1.8054,0;-3.209,-.3157,0;.5008,1.5426,0;-1.797,-.3933,0;-2.5418,-1.0606,0;-2.5181,3.0422,0;6.3471,1.6694,0;5.2364,2.6767,0;-3.6371,2.0442,0;-1.0922,2.5783,0;6.0365,.2025,0;3.8045,2.2148,0;-3.3291,.5715,0;-.2944,-.4041,0;1.2949,-.4049,0;3.858,-1.3813,0;4.8365,-1.5877,0;4.2441,-1.9738,0;3.2866,-.4932,0;2.3088,-.2839,0;2.6931,-.8775,0;-3.7618,-1.5721,0;-3.1839,-2.2171,0;
Duplicates	CHEMBL5197453
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197453.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197453.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197453.sdf