CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17889 (6699)

Formula C₈H₉NO₃

MW 167.16

InChIKey GNKXHPULSPWUAK-UHFFFAOYNA-N

Entry_Date 2023-11-01

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 -0.7

logP 0.4004

PSA 70.42

MR 42.7413

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -90.50402

PM7_Total_Energy_ev -2175.68146

PM7_Electronic_Energy_ev -11023.29036

PM7_Dipole_Debye 5.71661

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.743

PM7_LUMO_Energy_ev -1.079

PM7_COSMO_Area_square_ang 189.35

PM7_COSMO_Volue_cubic_ang 192.24

PM7_Electron_Affinity_ev 1.079

PM7_Ionization_Energy_ev 9.743

PM7_Energy_Gap_ev 8.664

PM7_Global_Hardness_ev 4.332

PM7_Global_Softness_ev 0.23084025854108955

PM7_Chemical_Potential_ev -5.411

PM7_Electronigativity_ev 5.411

PM7_Back_Donation_Energy_ev -1.083

PM7_Electrophilicity_ev 3.379376846722068

OPENEYE_Name 5-hydroxy-4-(hydroxymethyl)-6-methyl-pyridine-3-carbaldehyde

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

Canonical_SMILES OCc1c(C=O)cnc(c1O)C

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

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

AuxInfo 1/0/N:7,1,6,8,5,2,3,4,9,10,12,11/rA:21nCCCCCCCCNOOOHHHHHHHHH/rB:d1;s2;d3;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;-1.7328,-.0038,0;1.735,2.0001,0;0,-1,0;0,2.0104,0;-2.5995,.495,0;1.7328,-.0038,0;0,-2,0;-1.3012,1.7514,0;-1.7321,-.5038,0;1.4863,2.4339,0;1.9837,1.5664,0;2.1687,2.2489,0;.5,-1,0;-.5,-1,0;2.1662,.2456,0;.433,-2.25,0;

Duplicates ChEBI17889

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17889.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17889.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17889.sdf

Formula	C₈H₉NO₃
MW	167.16
InChIKey	GNKXHPULSPWUAK-UHFFFAOYNA-N
Entry_Date	2023-11-01
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	-0.7
logP	0.4004
PSA	70.42
MR	42.7413
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-90.50402
PM7_Total_Energy_ev	-2175.68146
PM7_Electronic_Energy_ev	-11023.29036
PM7_Dipole_Debye	5.71661
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.743
PM7_LUMO_Energy_ev	-1.079
PM7_COSMO_Area_square_ang	189.35
PM7_COSMO_Volue_cubic_ang	192.24
PM7_Electron_Affinity_ev	1.079
PM7_Ionization_Energy_ev	9.743
PM7_Energy_Gap_ev	8.664
PM7_Global_Hardness_ev	4.332
PM7_Global_Softness_ev	0.23084025854108955
PM7_Chemical_Potential_ev	-5.411
PM7_Electronigativity_ev	5.411
PM7_Back_Donation_Energy_ev	-1.083
PM7_Electrophilicity_ev	3.379376846722068
OPENEYE_Name	5-hydroxy-4-(hydroxymethyl)-6-methyl-pyridine-3-carbaldehyde
SMILES	c1c(c(c(c(n1)C)O)CO)C=O
Canonical_SMILES	OCc1c(C=O)cnc(c1O)C
InChI	1/C8H9NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2-3,11-12H,4H2,1H3
InChI_3D	1S/C8H9NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2-3,11-12H,4H2,1H3
AuxInfo	1/0/N:7,1,6,8,5,2,3,4,9,10,12,11/rA:21nCCCCCCCCNOOOHHHHHHHHH/rB:d1;s2;d3;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;-1.7328,-.0038,0;1.735,2.0001,0;0,-1,0;0,2.0104,0;-2.5995,.495,0;1.7328,-.0038,0;0,-2,0;-1.3012,1.7514,0;-1.7321,-.5038,0;1.4863,2.4339,0;1.9837,1.5664,0;2.1687,2.2489,0;.5,-1,0;-.5,-1,0;2.1662,.2456,0;.433,-2.25,0;
Duplicates	ChEBI17889
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17889.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17889.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17889.sdf