CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00147_t0 (55)

Formula C₈H₉NO₃

MW 167.16

InChIKey RADKZDMFGJYCBB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 21

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.36

logP 0.4004

PSA 70.42

MR 42.7413

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -93.29704

PM7_Total_Energy_ev -2175.7112

PM7_Electronic_Energy_ev -11124.95438

PM7_Dipole_Debye 4.50801

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.875

PM7_LUMO_Energy_ev -1.287

PM7_COSMO_Area_square_ang 186.14

PM7_COSMO_Volue_cubic_ang 190.42

PM7_Electron_Affinity_ev 1.287

PM7_Ionization_Energy_ev 9.875

PM7_Energy_Gap_ev 8.588

PM7_Global_Hardness_ev 4.294

PM7_Global_Softness_ev 0.2328830926874709

PM7_Chemical_Potential_ev -5.581

PM7_Electronigativity_ev 5.581

PM7_Back_Donation_Energy_ev -1.0735

PM7_Electrophilicity_ev 3.626870167675827

OPENEYE_Name 3-hydroxy-5-(hydroxymethyl)-2-methyl-pyridine-4-carbaldehyde

SMILES c1c(c(c(c(n1)C)O)C=O)CO

Canonical_SMILES O=Cc1c(CO)cnc(c1O)C

InChI 1/C8H9NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,4,10,12H,3H2,1H3

InChI_3D 1S/C8H9NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,4,10,12H,3H2,1H3

AuxInfo 1/0/N:7,1,8,6,5,3,2,4,9,12,10,11/rA:21nCCCCCCCCNOOOHHHHHHHHH/rB:;d1s2;d2;s4;s2;s5;s3;s1d5;d6;s4;s8;s1;s6;s7;s7;s7;s8;s8;s11;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;1.4863,2.4339,0;1.9837,1.5664,0;2.1687,2.2489,0;-1.4822,-.4364,0;-1.9834,.4289,0;2.1662,.2456,0;-2.5974,-1.005,0;

Duplicates DB00147_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00147_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00147_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00147_t0.sdf

Formula	C₈H₉NO₃
MW	167.16
InChIKey	RADKZDMFGJYCBB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	21
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.36
logP	0.4004
PSA	70.42
MR	42.7413
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-93.29704
PM7_Total_Energy_ev	-2175.7112
PM7_Electronic_Energy_ev	-11124.95438
PM7_Dipole_Debye	4.50801
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.875
PM7_LUMO_Energy_ev	-1.287
PM7_COSMO_Area_square_ang	186.14
PM7_COSMO_Volue_cubic_ang	190.42
PM7_Electron_Affinity_ev	1.287
PM7_Ionization_Energy_ev	9.875
PM7_Energy_Gap_ev	8.588
PM7_Global_Hardness_ev	4.294
PM7_Global_Softness_ev	0.2328830926874709
PM7_Chemical_Potential_ev	-5.581
PM7_Electronigativity_ev	5.581
PM7_Back_Donation_Energy_ev	-1.0735
PM7_Electrophilicity_ev	3.626870167675827
OPENEYE_Name	3-hydroxy-5-(hydroxymethyl)-2-methyl-pyridine-4-carbaldehyde
SMILES	c1c(c(c(c(n1)C)O)C=O)CO
Canonical_SMILES	O=Cc1c(CO)cnc(c1O)C
InChI	1/C8H9NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,4,10,12H,3H2,1H3
InChI_3D	1S/C8H9NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,4,10,12H,3H2,1H3
AuxInfo	1/0/N:7,1,8,6,5,3,2,4,9,12,10,11/rA:21nCCCCCCCCNOOOHHHHHHHHH/rB:;d1s2;d2;s4;s2;s5;s3;s1d5;d6;s4;s8;s1;s6;s7;s7;s7;s8;s8;s11;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;1.4863,2.4339,0;1.9837,1.5664,0;2.1687,2.2489,0;-1.4822,-.4364,0;-1.9834,.4289,0;2.1662,.2456,0;-2.5974,-1.005,0;
Duplicates	DB00147_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00147_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00147_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00147_t0.sdf