CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI1581 (365)

Formula C₈H₈O₃

MW 152.15

InChIKey MSUIQNOEASGXHI-KZFATGLANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 19

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.3

logP 0.761

PSA 46.53

MR 41.227

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -64.36518

PM7_Total_Energy_ev -1974.63168

PM7_Electronic_Energy_ev -9546.5552

PM7_Dipole_Debye 4.07434

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.262

PM7_LUMO_Energy_ev -1.134

PM7_COSMO_Area_square_ang 176.42

PM7_COSMO_Volue_cubic_ang 177.12

PM7_Electron_Affinity_ev 1.134

PM7_Ionization_Energy_ev 9.262

PM7_Energy_Gap_ev 8.128

PM7_Global_Hardness_ev 4.064

PM7_Global_Softness_ev 0.24606299212598426

PM7_Chemical_Potential_ev -5.198

PM7_Electronigativity_ev 5.198

PM7_Back_Donation_Energy_ev -1.016

PM7_Electrophilicity_ev 3.324213090551181

OPENEYE_Name 2-hydroxy-3-methoxy-cyclohepta-2,4,6-trien-1-one

SMILES c1ccc(=O)c(c(c1)OC)O

Canonical_SMILES COc1ccccc(=O)c1O

InChI 1/C8H8O3/c1-11-7-5-3-2-4-6(9)8(7)10/h2-5H,1H3,(H,9,10)/f/h10H

InChI_3D 1S/C8H8O3/c1-11-7-5-3-2-4-6(9)8(7)10/h2-5H,1H3,(H,9,10)

AuxInfo 1/1/N:8,2,1,4,3,7,5,6,9,10,11/F:m/rA:19nCCCCCCCCOOOHHHHHHHH/rB:s1;d1;d2;s3;d5;s4s6;;d7;s6;s5s8;s1;s2;s3;s4;s8;s8;s8;s10;/rC:;-.2348,-.9793,0;.9067,.4218,0;.3849,-1.7722,0;1.8095,-.0242,0;2.0268,-1.0034,0;1.3907,-1.7794,0;3.0453,2.0459,0;1.8153,-2.6848,0;2.9995,-1.2354,0;3.1864,1.0559,0;-.3871,.3165,0;-.7234,-1.0855,0;.9126,.9218,0;.1641,-2.2208,0;2.5503,1.9753,0;3.5403,2.1164,0;2.9748,2.5409,0;3.3432,-.8722,0;

Duplicates ChEBI1581

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/ChEBI1581.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/ChEBI1581.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/ChEBI1581.sdf

Formula	C₈H₈O₃
MW	152.15
InChIKey	MSUIQNOEASGXHI-KZFATGLANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	19
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.3
logP	0.761
PSA	46.53
MR	41.227
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-64.36518
PM7_Total_Energy_ev	-1974.63168
PM7_Electronic_Energy_ev	-9546.5552
PM7_Dipole_Debye	4.07434
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.262
PM7_LUMO_Energy_ev	-1.134
PM7_COSMO_Area_square_ang	176.42
PM7_COSMO_Volue_cubic_ang	177.12
PM7_Electron_Affinity_ev	1.134
PM7_Ionization_Energy_ev	9.262
PM7_Energy_Gap_ev	8.128
PM7_Global_Hardness_ev	4.064
PM7_Global_Softness_ev	0.24606299212598426
PM7_Chemical_Potential_ev	-5.198
PM7_Electronigativity_ev	5.198
PM7_Back_Donation_Energy_ev	-1.016
PM7_Electrophilicity_ev	3.324213090551181
OPENEYE_Name	2-hydroxy-3-methoxy-cyclohepta-2,4,6-trien-1-one
SMILES	c1ccc(=O)c(c(c1)OC)O
Canonical_SMILES	COc1ccccc(=O)c1O
InChI	1/C8H8O3/c1-11-7-5-3-2-4-6(9)8(7)10/h2-5H,1H3,(H,9,10)/f/h10H
InChI_3D	1S/C8H8O3/c1-11-7-5-3-2-4-6(9)8(7)10/h2-5H,1H3,(H,9,10)
AuxInfo	1/1/N:8,2,1,4,3,7,5,6,9,10,11/F:m/rA:19nCCCCCCCCOOOHHHHHHHH/rB:s1;d1;d2;s3;d5;s4s6;;d7;s6;s5s8;s1;s2;s3;s4;s8;s8;s8;s10;/rC:;-.2348,-.9793,0;.9067,.4218,0;.3849,-1.7722,0;1.8095,-.0242,0;2.0268,-1.0034,0;1.3907,-1.7794,0;3.0453,2.0459,0;1.8153,-2.6848,0;2.9995,-1.2354,0;3.1864,1.0559,0;-.3871,.3165,0;-.7234,-1.0855,0;.9126,.9218,0;.1641,-2.2208,0;2.5503,1.9753,0;3.5403,2.1164,0;2.9748,2.5409,0;3.3432,-.8722,0;
Duplicates	ChEBI1581
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/ChEBI1581.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/ChEBI1581.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/ChEBI1581.sdf