CompChem-Database: compound details

CompChem-Database: details for selected entry

DB05015_t0 (5315)

Formula C₁₅H₁₄N₂O₄S

MW 318.35

InChIKey NCNRHFGMJRPRSK-WYUMXYHSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 37

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.22

logP 3.5507

PSA 103.88

MR 82.1849

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -59.03702

PM7_Total_Energy_ev -3759.45991

PM7_Electronic_Energy_ev -26164.88177

PM7_Dipole_Debye 4.97435

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.576

PM7_LUMO_Energy_ev -1.187

PM7_COSMO_Area_square_ang 304.56

PM7_COSMO_Volue_cubic_ang 362.62

PM7_Electron_Affinity_ev 1.187

PM7_Ionization_Energy_ev 9.576

PM7_Energy_Gap_ev 8.389

PM7_Global_Hardness_ev 4.1945

PM7_Global_Softness_ev 0.23840743831207534

PM7_Chemical_Potential_ev -5.3815

PM7_Electronigativity_ev 5.3815

PM7_Back_Donation_Energy_ev -1.048625

PM7_Electrophilicity_ev 3.4522043449755633

OPENEYE_Name (~{E})-3-[3-(phenylsulfamoyl)phenyl]prop-2-enehydroxamic acid

SMILES c1ccc(cc1)NS(=O)(=O)c2cccc(c2)C=CC(=O)NO

Canonical_SMILES ONC(=O)/C=C/c1cccc(c1)S(=O)(=O)Nc1ccccc1

InChI 1/C15H14N2O4S/c18-15(16-19)10-9-12-5-4-8-14(11-12)22(20,21)17-13-6-2-1-3-7-13/h1-11,17,19H,(H,16,18)/f/h16H

InChI_3D 1S/C15H14N2O4S/c18-15(16-19)10-9-12-5-4-8-14(11-12)22(20,21)17-13-6-2-1-3-7-13/h1-11,17,19H,(H,16,18)/b10-9+

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,13,14,9,10,11,12,15,17,16,18,21,19,20,22/E:(2,3)(6,7)(20,21)/F:m/E:m/CRV:22.6/rA:36nCCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;s5d9;d6s7;d8s9;s10;w13;s14;s11;s15;d15;;;s17;s12s16d19d20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s14;s16;s17;s21;/rC:;-.8675,.4975,0;.8675,.4975,0;-2.6085,6.2681,0;-3.4731,5.7656,0;-.8675,1.5027,0;.8675,1.5027,0;-1.738,5.7655,0;-2.6055,4.263,0;-3.476,4.7656,0;0,2.0104,0;-1.7321,4.7604,0;-4.3428,4.2668,0;-4.3442,3.2668,0;-5.211,2.7681,0;0,3.7604,0;-5.2124,1.7681,0;-6.0763,3.2693,0;-.366,5.1264,0;-1.366,3.3944,0;-6.0792,1.2693,0;-.866,4.2604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-2.6092,6.7681,0;-3.9061,6.0156,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3057,6.0168,0;-2.607,3.763,0;-4.7754,4.5175,0;-3.9116,3.0162,0;.433,4.0104,0;-4.7798,1.5175,0;-6.0799,.7693,0;

Duplicates DB05015_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05015_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05015_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05015_t0.sdf

Formula	C₁₅H₁₄N₂O₄S
MW	318.35
InChIKey	NCNRHFGMJRPRSK-WYUMXYHSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	37
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.22
logP	3.5507
PSA	103.88
MR	82.1849
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-59.03702
PM7_Total_Energy_ev	-3759.45991
PM7_Electronic_Energy_ev	-26164.88177
PM7_Dipole_Debye	4.97435
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.576
PM7_LUMO_Energy_ev	-1.187
PM7_COSMO_Area_square_ang	304.56
PM7_COSMO_Volue_cubic_ang	362.62
PM7_Electron_Affinity_ev	1.187
PM7_Ionization_Energy_ev	9.576
PM7_Energy_Gap_ev	8.389
PM7_Global_Hardness_ev	4.1945
PM7_Global_Softness_ev	0.23840743831207534
PM7_Chemical_Potential_ev	-5.3815
PM7_Electronigativity_ev	5.3815
PM7_Back_Donation_Energy_ev	-1.048625
PM7_Electrophilicity_ev	3.4522043449755633
OPENEYE_Name	(~{E})-3-[3-(phenylsulfamoyl)phenyl]prop-2-enehydroxamic acid
SMILES	c1ccc(cc1)NS(=O)(=O)c2cccc(c2)C=CC(=O)NO
Canonical_SMILES	ONC(=O)/C=C/c1cccc(c1)S(=O)(=O)Nc1ccccc1
InChI	1/C15H14N2O4S/c18-15(16-19)10-9-12-5-4-8-14(11-12)22(20,21)17-13-6-2-1-3-7-13/h1-11,17,19H,(H,16,18)/f/h16H
InChI_3D	1S/C15H14N2O4S/c18-15(16-19)10-9-12-5-4-8-14(11-12)22(20,21)17-13-6-2-1-3-7-13/h1-11,17,19H,(H,16,18)/b10-9+
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,13,14,9,10,11,12,15,17,16,18,21,19,20,22/E:(2,3)(6,7)(20,21)/F:m/E:m/CRV:22.6/rA:36nCCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;s5d9;d6s7;d8s9;s10;w13;s14;s11;s15;d15;;;s17;s12s16d19d20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s14;s16;s17;s21;/rC:;-.8675,.4975,0;.8675,.4975,0;-2.6085,6.2681,0;-3.4731,5.7656,0;-.8675,1.5027,0;.8675,1.5027,0;-1.738,5.7655,0;-2.6055,4.263,0;-3.476,4.7656,0;0,2.0104,0;-1.7321,4.7604,0;-4.3428,4.2668,0;-4.3442,3.2668,0;-5.211,2.7681,0;0,3.7604,0;-5.2124,1.7681,0;-6.0763,3.2693,0;-.366,5.1264,0;-1.366,3.3944,0;-6.0792,1.2693,0;-.866,4.2604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-2.6092,6.7681,0;-3.9061,6.0156,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3057,6.0168,0;-2.607,3.763,0;-4.7754,4.5175,0;-3.9116,3.0162,0;.433,4.0104,0;-4.7798,1.5175,0;-6.0799,.7693,0;
Duplicates	DB05015_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05015_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05015_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05015_t0.sdf