CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180567 (96378)

Formula C₉H₈O₂

MW 148.16

InChIKey MSTDXOZUKAQDRL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 11

Number_Rings 2

Number_Bonds 20

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.07

logP 1.6518

PSA 26.3

MR 41.0145

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -51.9376

PM7_Total_Energy_ev -1803.71845

PM7_Electronic_Energy_ev -9059.66781

PM7_Dipole_Debye 2.26982

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.485

PM7_LUMO_Energy_ev -0.669

PM7_COSMO_Area_square_ang 171.45

PM7_COSMO_Volue_cubic_ang 172.08

PM7_Electron_Affinity_ev 0.669

PM7_Ionization_Energy_ev 9.485

PM7_Energy_Gap_ev 8.816

PM7_Global_Hardness_ev 4.408

PM7_Global_Softness_ev 0.22686025408348456

PM7_Chemical_Potential_ev -5.077

PM7_Electronigativity_ev 5.077

PM7_Back_Donation_Energy_ev -1.102

PM7_Electrophilicity_ev 2.9237669010889293

OPENEYE_Name chroman-4-one

SMILES c1ccc2c(c1)C(=O)CCO2

Canonical_SMILES O=C1CCOc2c1cccc2

InChI 1/C9H8O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-4H,5-6H2

InChI_3D 1S/C9H8O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-4H,5-6H2

AuxInfo 1/0/N:1,2,3,4,8,9,5,7,6,10,11/rA:19nCCCCCCCCCOOHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s7;s8;d7;s6s9;s1;s2;s3;s4;s8;s8;s9;s9;/rC:;0,1.0057,0;.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;1.7374,1.0057,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;2.5998,-1.5032,0;2.6052,1.5109,0;-.4327,-.2506,0;-.4338,1.2544,0;.8677,-.9978,0;.8678,2.0138,0;3.9687,.0821,0;3.6456,-.474,0;3.6497,1.4728,0;3.9696,.9156,0;

Duplicates ChEBI180567

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180567.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180567.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180567.sdf

Formula	C₉H₈O₂
MW	148.16
InChIKey	MSTDXOZUKAQDRL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	11
Number_Rings	2
Number_Bonds	20
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.07
logP	1.6518
PSA	26.3
MR	41.0145
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-51.9376
PM7_Total_Energy_ev	-1803.71845
PM7_Electronic_Energy_ev	-9059.66781
PM7_Dipole_Debye	2.26982
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.485
PM7_LUMO_Energy_ev	-0.669
PM7_COSMO_Area_square_ang	171.45
PM7_COSMO_Volue_cubic_ang	172.08
PM7_Electron_Affinity_ev	0.669
PM7_Ionization_Energy_ev	9.485
PM7_Energy_Gap_ev	8.816
PM7_Global_Hardness_ev	4.408
PM7_Global_Softness_ev	0.22686025408348456
PM7_Chemical_Potential_ev	-5.077
PM7_Electronigativity_ev	5.077
PM7_Back_Donation_Energy_ev	-1.102
PM7_Electrophilicity_ev	2.9237669010889293
OPENEYE_Name	chroman-4-one
SMILES	c1ccc2c(c1)C(=O)CCO2
Canonical_SMILES	O=C1CCOc2c1cccc2
InChI	1/C9H8O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-4H,5-6H2
InChI_3D	1S/C9H8O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-4H,5-6H2
AuxInfo	1/0/N:1,2,3,4,8,9,5,7,6,10,11/rA:19nCCCCCCCCCOOHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s7;s8;d7;s6s9;s1;s2;s3;s4;s8;s8;s9;s9;/rC:;0,1.0057,0;.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;1.7374,1.0057,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;2.5998,-1.5032,0;2.6052,1.5109,0;-.4327,-.2506,0;-.4338,1.2544,0;.8677,-.9978,0;.8678,2.0138,0;3.9687,.0821,0;3.6456,-.474,0;3.6497,1.4728,0;3.9696,.9156,0;
Duplicates	ChEBI180567
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180567.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180567.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180567.sdf