CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12948 (10712)

Formula C₇H₇NO₄

MW 169.14

InChIKey QJMCKEPOKRERLN-FZOZFQFYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 19

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.66

logP 0.6077

PSA 89.79

MR 39.4067

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -104.74796

PM7_Total_Energy_ev -2320.04785

PM7_Electronic_Energy_ev -10967.00356

PM7_Dipole_Debye 3.37383

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.334

PM7_LUMO_Energy_ev -0.805

PM7_COSMO_Area_square_ang 184.41

PM7_COSMO_Volue_cubic_ang 182.02

PM7_Electron_Affinity_ev 0.805

PM7_Ionization_Energy_ev 9.334

PM7_Energy_Gap_ev 8.529

PM7_Global_Hardness_ev 4.2645

PM7_Global_Softness_ev 0.23449407902450464

PM7_Chemical_Potential_ev -5.0695

PM7_Electronigativity_ev 5.0695

PM7_Back_Donation_Energy_ev -1.066125

PM7_Electrophilicity_ev 3.0132290127799273

OPENEYE_Name 3,4-dihydroxybenzenecarbohydroxamic acid

SMILES c1cc(c(cc1C(=O)NO)O)O

Canonical_SMILES ONC(=O)c1ccc(c(c1)O)O

InChI 1/C7H7NO4/c9-5-2-1-4(3-6(5)10)7(11)8-12/h1-3,9-10,12H,(H,8,11)/f/h8H

InChI_3D 1S/C7H7NO4/c9-5-2-1-4(3-6(5)10)7(11)8-12/h1-3,9-10,12H,(H,8,11)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,10,11,9,12/F:m/rA:19nCCCCCCCNOOOOHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;s7;d7;s5;s6;s8;s1;s2;s3;s8;s10;s11;s12;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;2.5995,.495,0;1.7313,-1.0038,0;-1.735,2.0001,0;0,3.0104,0;3.4648,-.0063,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;2.6003,.995,0;-2.1673,1.7489,0;-.433,3.2604,0;3.8982,.2431,0;

Duplicates DB12948

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12948.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12948.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12948.sdf

Formula	C₇H₇NO₄
MW	169.14
InChIKey	QJMCKEPOKRERLN-FZOZFQFYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	19
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.66
logP	0.6077
PSA	89.79
MR	39.4067
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-104.74796
PM7_Total_Energy_ev	-2320.04785
PM7_Electronic_Energy_ev	-10967.00356
PM7_Dipole_Debye	3.37383
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.334
PM7_LUMO_Energy_ev	-0.805
PM7_COSMO_Area_square_ang	184.41
PM7_COSMO_Volue_cubic_ang	182.02
PM7_Electron_Affinity_ev	0.805
PM7_Ionization_Energy_ev	9.334
PM7_Energy_Gap_ev	8.529
PM7_Global_Hardness_ev	4.2645
PM7_Global_Softness_ev	0.23449407902450464
PM7_Chemical_Potential_ev	-5.0695
PM7_Electronigativity_ev	5.0695
PM7_Back_Donation_Energy_ev	-1.066125
PM7_Electrophilicity_ev	3.0132290127799273
OPENEYE_Name	3,4-dihydroxybenzenecarbohydroxamic acid
SMILES	c1cc(c(cc1C(=O)NO)O)O
Canonical_SMILES	ONC(=O)c1ccc(c(c1)O)O
InChI	1/C7H7NO4/c9-5-2-1-4(3-6(5)10)7(11)8-12/h1-3,9-10,12H,(H,8,11)/f/h8H
InChI_3D	1S/C7H7NO4/c9-5-2-1-4(3-6(5)10)7(11)8-12/h1-3,9-10,12H,(H,8,11)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,10,11,9,12/F:m/rA:19nCCCCCCCNOOOOHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;s7;d7;s5;s6;s8;s1;s2;s3;s8;s10;s11;s12;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;2.5995,.495,0;1.7313,-1.0038,0;-1.735,2.0001,0;0,3.0104,0;3.4648,-.0063,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;2.6003,.995,0;-2.1673,1.7489,0;-.433,3.2604,0;3.8982,.2431,0;
Duplicates	DB12948
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12948.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12948.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12948.sdf