CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190760 (2533017)

Formula C₁₈H₁₇N₃O₅S

MW 387.41

InChIKey HTSFEBLPAVVYOA-SDRQFZCRNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.23

logP 4.29

PSA 124.11

MR 99.3769

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -99.6967

PM7_Total_Energy_ev -4650.51134

PM7_Electronic_Energy_ev -36238.38854

PM7_Dipole_Debye 4.07742

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.979

PM7_LUMO_Energy_ev -0.992

PM7_COSMO_Area_square_ang 359.39

PM7_COSMO_Volue_cubic_ang 430.71

PM7_Electron_Affinity_ev 0.992

PM7_Ionization_Energy_ev 8.979

PM7_Energy_Gap_ev 7.987

PM7_Global_Hardness_ev 3.9935

PM7_Global_Softness_ev 0.25040691123075

PM7_Chemical_Potential_ev -4.9855

PM7_Electronigativity_ev 4.9855

PM7_Back_Donation_Energy_ev -0.998375

PM7_Electrophilicity_ev 3.1119582133466883

OPENEYE_Name [4-[5-[methyl-(4-methyl-3-pyridyl)carbamoyl]-2-furyl]phenyl] sulfamate

SMILES c1cc(ccc1c2ccc(o2)C(=O)N(c3cnccc3C)C)OS(=O)(=O)N

Canonical_SMILES O=C(N(c1cnccc1C)C)c1ccc(o1)c1ccc(cc1)OS(=O)(=O)N

InChI 1/C18H17N3O5S/c1-12-9-10-20-11-15(12)21(2)18(22)17-8-7-16(25-17)13-3-5-14(6-4-13)26-27(19,23)24/h3-11H,1-2H3,(H2,19,23,24)/f/h19H2

InChI_3D 1S/C18H17N3O5S/c1-12-9-10-20-11-15(12)21(2)18(22)17-8-7-16(25-17)13-3-5-14(6-4-13)26-27(19,23)24/h3-11H,1-2H3,(H2,19,23,24)

AuxInfo 1/1/N:17,18,1,2,3,4,5,6,7,8,9,11,10,13,12,14,15,16,20,19,21,22,23,24,25,26,27/E:(3,4)(5,6)(23,24)/F:m/E:m/CRV:27.6/rA:44nCCCCCCCCCCCCCCCCCCNNNOOOOOSHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s5;;d7;;s1d2;s7;s9d11;s3d4;d5s10;d6;s15;s11;;s8d9;;s12s16s18;d16;;;s14s15;s13;s20d23d24s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s18;s18;s18;s20;s20;/rC:7.2749,-1.4349,0;7.0992,.2912,0;8.275,-1.3331,0;8.0992,.393,0;5.1971,-1.5894,0;4.2181,-1.3783,0;-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;6.6921,-.6222,0;;.8675,.4975,0;8.6922,-.4186,0;5.6973,-.7235,0;4.1138,-.3822,0;3.2485,.119,0;0,-1,0;2.3803,-1.3797,0;0,2.0104,0;11.2526,1.5831,0;2.3818,-.3797,0;3.25,1.119,0;11.7551,.2611,0;9.9307,1.0806,0;5.0326,.0241,0;10.4332,-.2414,0;10.8429,.6709,0;7.0694,-1.8907,0;6.806,.6962,0;8.5663,-1.7394,0;8.3027,.8497,0;5.3998,-2.0464,0;3.846,-1.7123,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-1,0;0,-1.5,0;-.5,-1,0;1.8803,-1.379,0;2.3796,-1.8797,0;2.8803,-1.3804,0;10.96,1.9885,0;11.75,1.6337,0;

Duplicates CHEMBL5190760

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190760.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190760.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190760.sdf

Formula	C₁₈H₁₇N₃O₅S
MW	387.41
InChIKey	HTSFEBLPAVVYOA-SDRQFZCRNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.23
logP	4.29
PSA	124.11
MR	99.3769
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-99.6967
PM7_Total_Energy_ev	-4650.51134
PM7_Electronic_Energy_ev	-36238.38854
PM7_Dipole_Debye	4.07742
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.979
PM7_LUMO_Energy_ev	-0.992
PM7_COSMO_Area_square_ang	359.39
PM7_COSMO_Volue_cubic_ang	430.71
PM7_Electron_Affinity_ev	0.992
PM7_Ionization_Energy_ev	8.979
PM7_Energy_Gap_ev	7.987
PM7_Global_Hardness_ev	3.9935
PM7_Global_Softness_ev	0.25040691123075
PM7_Chemical_Potential_ev	-4.9855
PM7_Electronigativity_ev	4.9855
PM7_Back_Donation_Energy_ev	-0.998375
PM7_Electrophilicity_ev	3.1119582133466883
OPENEYE_Name	[4-[5-[methyl-(4-methyl-3-pyridyl)carbamoyl]-2-furyl]phenyl] sulfamate
SMILES	c1cc(ccc1c2ccc(o2)C(=O)N(c3cnccc3C)C)OS(=O)(=O)N
Canonical_SMILES	O=C(N(c1cnccc1C)C)c1ccc(o1)c1ccc(cc1)OS(=O)(=O)N
InChI	1/C18H17N3O5S/c1-12-9-10-20-11-15(12)21(2)18(22)17-8-7-16(25-17)13-3-5-14(6-4-13)26-27(19,23)24/h3-11H,1-2H3,(H2,19,23,24)/f/h19H2
InChI_3D	1S/C18H17N3O5S/c1-12-9-10-20-11-15(12)21(2)18(22)17-8-7-16(25-17)13-3-5-14(6-4-13)26-27(19,23)24/h3-11H,1-2H3,(H2,19,23,24)
AuxInfo	1/1/N:17,18,1,2,3,4,5,6,7,8,9,11,10,13,12,14,15,16,20,19,21,22,23,24,25,26,27/E:(3,4)(5,6)(23,24)/F:m/E:m/CRV:27.6/rA:44nCCCCCCCCCCCCCCCCCCNNNOOOOOSHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s5;;d7;;s1d2;s7;s9d11;s3d4;d5s10;d6;s15;s11;;s8d9;;s12s16s18;d16;;;s14s15;s13;s20d23d24s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s18;s18;s18;s20;s20;/rC:7.2749,-1.4349,0;7.0992,.2912,0;8.275,-1.3331,0;8.0992,.393,0;5.1971,-1.5894,0;4.2181,-1.3783,0;-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;6.6921,-.6222,0;;.8675,.4975,0;8.6922,-.4186,0;5.6973,-.7235,0;4.1138,-.3822,0;3.2485,.119,0;0,-1,0;2.3803,-1.3797,0;0,2.0104,0;11.2526,1.5831,0;2.3818,-.3797,0;3.25,1.119,0;11.7551,.2611,0;9.9307,1.0806,0;5.0326,.0241,0;10.4332,-.2414,0;10.8429,.6709,0;7.0694,-1.8907,0;6.806,.6962,0;8.5663,-1.7394,0;8.3027,.8497,0;5.3998,-2.0464,0;3.846,-1.7123,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-1,0;0,-1.5,0;-.5,-1,0;1.8803,-1.379,0;2.3796,-1.8797,0;2.8803,-1.3804,0;10.96,1.9885,0;11.75,1.6337,0;
Duplicates	CHEMBL5190760
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190760.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190760.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190760.sdf