CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00147_t1 (56)

Formula C₈H₈NO₃

MW 166.16

InChIKey QPHZPUKTRSLPON-JBEBHTDONA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 21

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 21

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.29

logP -1.4265

PSA 73.32

MR 45.0563

ABS 0.56

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -110.03268

PM7_Total_Energy_ev -2163.20013

PM7_Electronic_Energy_ev -10754.04242

PM7_Dipole_Debye 8.6346

PM7_Point_Group C1

PM7_HOMO_Energy_ev -3.661

PM7_LUMO_Energy_ev 3.938

PM7_COSMO_Area_square_ang 188.44

PM7_COSMO_Volue_cubic_ang 192.09

PM7_Electron_Affinity_ev -3.938

PM7_Ionization_Energy_ev 3.661

PM7_Energy_Gap_ev 7.599

PM7_Global_Hardness_ev 3.7995

PM7_Global_Softness_ev 0.26319252533228055

PM7_Chemical_Potential_ev 0.1385

PM7_Electronigativity_ev -0.1385

PM7_Back_Donation_Energy_ev -0.949875

PM7_Electrophilicity_ev 0.0025243124095275693

OPENEYE_Name (~{Z})-[5-(hydroxymethyl)-2-methylene-3-oxo-1~{H}-pyridin-4-ylidene]methanolate

SMILES c1c(c(=C[O-])c(=O)c(=C)[nH]1)CO

Canonical_SMILES O/C=c1/c(CO)c[nH]c(=C)c1=O

InChI 1/C8H9NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,4,9-11H,1,3H2/p-1/fC8H8NO3/h11h/q-1

InChI_3D 1S/C8H9NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,4,9-11H,1,3H2/b7-4-

AuxInfo 1/1/N:7,1,8,6,5,3,2,4,9,12,10,11/F:m/rA:20nCCCCCCCCNO-OOHHHHHHHH/rB:;d1s2;s2;s4;w2;d5;s3;s1s5;s6;d4;s8;s1;s6;s7;s7;s8;s8;s9;s12;/rC:-.8675,1.5027,0;;-.8675,.4975,0;.8675,.4975,0;.8675,1.5027,0;0,-1,0;1.735,2.0001,0;-1.7328,-.0038,0;0,2.0104,0;.866,-1.5,0;1.7328,-.0038,0;-2.5981,-.505,0;-1.3012,1.7514,0;-.433,-1.25,0;1.7365,2.5001,0;2.1673,1.7489,0;-1.4822,-.4364,0;-1.9834,.4289,0;0,2.5104,0;-2.5974,-1.005,0;

Duplicates DB00147_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00147_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00147_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00147_t1.sdf

Formula	C₈H₈NO₃
MW	166.16
InChIKey	QPHZPUKTRSLPON-JBEBHTDONA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	21
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	21
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.29
logP	-1.4265
PSA	73.32
MR	45.0563
ABS	0.56
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-110.03268
PM7_Total_Energy_ev	-2163.20013
PM7_Electronic_Energy_ev	-10754.04242
PM7_Dipole_Debye	8.6346
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-3.661
PM7_LUMO_Energy_ev	3.938
PM7_COSMO_Area_square_ang	188.44
PM7_COSMO_Volue_cubic_ang	192.09
PM7_Electron_Affinity_ev	-3.938
PM7_Ionization_Energy_ev	3.661
PM7_Energy_Gap_ev	7.599
PM7_Global_Hardness_ev	3.7995
PM7_Global_Softness_ev	0.26319252533228055
PM7_Chemical_Potential_ev	0.1385
PM7_Electronigativity_ev	-0.1385
PM7_Back_Donation_Energy_ev	-0.949875
PM7_Electrophilicity_ev	0.0025243124095275693
OPENEYE_Name	(~{Z})-[5-(hydroxymethyl)-2-methylene-3-oxo-1~{H}-pyridin-4-ylidene]methanolate
SMILES	c1c(c(=C[O-])c(=O)c(=C)[nH]1)CO
Canonical_SMILES	O/C=c1/c(CO)c[nH]c(=C)c1=O
InChI	1/C8H9NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,4,9-11H,1,3H2/p-1/fC8H8NO3/h11h/q-1
InChI_3D	1S/C8H9NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,4,9-11H,1,3H2/b7-4-
AuxInfo	1/1/N:7,1,8,6,5,3,2,4,9,12,10,11/F:m/rA:20nCCCCCCCCNO-OOHHHHHHHH/rB:;d1s2;s2;s4;w2;d5;s3;s1s5;s6;d4;s8;s1;s6;s7;s7;s8;s8;s9;s12;/rC:-.8675,1.5027,0;;-.8675,.4975,0;.8675,.4975,0;.8675,1.5027,0;0,-1,0;1.735,2.0001,0;-1.7328,-.0038,0;0,2.0104,0;.866,-1.5,0;1.7328,-.0038,0;-2.5981,-.505,0;-1.3012,1.7514,0;-.433,-1.25,0;1.7365,2.5001,0;2.1673,1.7489,0;-1.4822,-.4364,0;-1.9834,.4289,0;0,2.5104,0;-2.5974,-1.005,0;
Duplicates	DB00147_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00147_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00147_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00147_t1.sdf