CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2124 (467)

Formula C₈H₇NO₃

MW 165.15

InChIKey PPAXBSPBIWBREI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 20

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.53

logP 0.766

PSA 59.42

MR 40.5505

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -79.69391

PM7_Total_Energy_ev -2148.57201

PM7_Electronic_Energy_ev -10724.91932

PM7_Dipole_Debye 5.00217

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.023

PM7_LUMO_Energy_ev -1.283

PM7_COSMO_Area_square_ang 179.25

PM7_COSMO_Volue_cubic_ang 180.67

PM7_Electron_Affinity_ev 1.283

PM7_Ionization_Energy_ev 10.023

PM7_Energy_Gap_ev 8.74

PM7_Global_Hardness_ev 4.37

PM7_Global_Softness_ev 0.2288329519450801

PM7_Chemical_Potential_ev -5.653

PM7_Electronigativity_ev 5.653

PM7_Back_Donation_Energy_ev -1.0925

PM7_Electrophilicity_ev 3.6563397025171627

OPENEYE_Name 7-hydroxy-6-methyl-1~{H}-furo[3,4-c]pyridin-3-one

SMILES c1c2c(c(c(n1)C)O)COC2=O

Canonical_SMILES O=C1OCc2c1cnc(c2O)C

InChI 1/C8H7NO3/c1-4-7(10)6-3-12-8(11)5(6)2-9-4/h2,10H,3H2,1H3

InChI_3D 1S/C8H7NO3/c1-4-7(10)6-3-12-8(11)5(6)2-9-4/h2,10H,3H2,1H3

AuxInfo 1/0/N:8,1,7,5,2,3,4,6,9,12,10,11/rA:19nCCCCCCCCNOOOHHHHHHH/rB:d1;s2;d3;s4;s2;s3;s5;s1d5;d6;s6s7;s4;s1;s7;s7;s8;s8;s8;s12;/rC:.868,-1.5037,0;1.736,-1.0071,0;1.736,0,0;.868,.5079,0;;2.6938,-1.3184,0;2.6938,.311,0;-.8675,.4975,0;0,-1.0058,0;3.0028,-2.2695,0;3.2858,-.5036,0;.868,1.5079,0;.8677,-2.0037,0;2.4905,.7678,0;3.1268,.561,0;-1.1162,.0637,0;-1.3012,.7462,0;-.6187,.9312,0;.435,1.7579,0;

Duplicates ChEBI2124

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2124.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2124.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2124.sdf

Formula	C₈H₇NO₃
MW	165.15
InChIKey	PPAXBSPBIWBREI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	20
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.53
logP	0.766
PSA	59.42
MR	40.5505
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-79.69391
PM7_Total_Energy_ev	-2148.57201
PM7_Electronic_Energy_ev	-10724.91932
PM7_Dipole_Debye	5.00217
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.023
PM7_LUMO_Energy_ev	-1.283
PM7_COSMO_Area_square_ang	179.25
PM7_COSMO_Volue_cubic_ang	180.67
PM7_Electron_Affinity_ev	1.283
PM7_Ionization_Energy_ev	10.023
PM7_Energy_Gap_ev	8.74
PM7_Global_Hardness_ev	4.37
PM7_Global_Softness_ev	0.2288329519450801
PM7_Chemical_Potential_ev	-5.653
PM7_Electronigativity_ev	5.653
PM7_Back_Donation_Energy_ev	-1.0925
PM7_Electrophilicity_ev	3.6563397025171627
OPENEYE_Name	7-hydroxy-6-methyl-1~{H}-furo[3,4-c]pyridin-3-one
SMILES	c1c2c(c(c(n1)C)O)COC2=O
Canonical_SMILES	O=C1OCc2c1cnc(c2O)C
InChI	1/C8H7NO3/c1-4-7(10)6-3-12-8(11)5(6)2-9-4/h2,10H,3H2,1H3
InChI_3D	1S/C8H7NO3/c1-4-7(10)6-3-12-8(11)5(6)2-9-4/h2,10H,3H2,1H3
AuxInfo	1/0/N:8,1,7,5,2,3,4,6,9,12,10,11/rA:19nCCCCCCCCNOOOHHHHHHH/rB:d1;s2;d3;s4;s2;s3;s5;s1d5;d6;s6s7;s4;s1;s7;s7;s8;s8;s8;s12;/rC:.868,-1.5037,0;1.736,-1.0071,0;1.736,0,0;.868,.5079,0;;2.6938,-1.3184,0;2.6938,.311,0;-.8675,.4975,0;0,-1.0058,0;3.0028,-2.2695,0;3.2858,-.5036,0;.868,1.5079,0;.8677,-2.0037,0;2.4905,.7678,0;3.1268,.561,0;-1.1162,.0637,0;-1.3012,.7462,0;-.6187,.9312,0;.435,1.7579,0;
Duplicates	ChEBI2124
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2124.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2124.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2124.sdf