CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16151 (5425)

Formula C₉H₈O₂

MW 148.16

InChIKey VMUXSMXIQBNMGZ-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 1.42

logP 1.5382

PSA 26.3

MR 40.793

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -55.30776

PM7_Total_Energy_ev -1803.86495

PM7_Electronic_Energy_ev -8991.24158

PM7_Dipole_Debye 4.24021

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.619

PM7_LUMO_Energy_ev -0.274

PM7_COSMO_Area_square_ang 173.65

PM7_COSMO_Volue_cubic_ang 172.92

PM7_Electron_Affinity_ev 0.274

PM7_Ionization_Energy_ev 9.619

PM7_Energy_Gap_ev 9.345

PM7_Global_Hardness_ev 4.6725

PM7_Global_Softness_ev 0.21401819154628143

PM7_Chemical_Potential_ev -4.9465

PM7_Electronigativity_ev 4.9465

PM7_Back_Donation_Energy_ev -1.168125

PM7_Electrophilicity_ev 2.6182838148742644

OPENEYE_Name chroman-2-one

SMILES c1ccc2c(c1)CCC(=O)O2

Canonical_SMILES O=C1CCc2c(O1)cccc2

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

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

AuxInfo 1/0/N:1,2,3,4,8,9,5,6,7,10,11/rA:19nCCCCCCCCCOOHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s5;s7s8;d7;s6s7;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;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;4.3446,1.5014,0;2.6052,1.5109,0;-.4327,-.2506,0;-.4338,1.2544,0;.8677,-.9978,0;.8678,2.0138,0;2.9228,-.8872,0;2.2803,-.8855,0;3.9687,.0821,0;3.6456,-.474,0;

Duplicates ChEBI16151

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16151.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16151.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16151.sdf

Formula	C₉H₈O₂
MW	148.16
InChIKey	VMUXSMXIQBNMGZ-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	1.42
logP	1.5382
PSA	26.3
MR	40.793
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-55.30776
PM7_Total_Energy_ev	-1803.86495
PM7_Electronic_Energy_ev	-8991.24158
PM7_Dipole_Debye	4.24021
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.619
PM7_LUMO_Energy_ev	-0.274
PM7_COSMO_Area_square_ang	173.65
PM7_COSMO_Volue_cubic_ang	172.92
PM7_Electron_Affinity_ev	0.274
PM7_Ionization_Energy_ev	9.619
PM7_Energy_Gap_ev	9.345
PM7_Global_Hardness_ev	4.6725
PM7_Global_Softness_ev	0.21401819154628143
PM7_Chemical_Potential_ev	-4.9465
PM7_Electronigativity_ev	4.9465
PM7_Back_Donation_Energy_ev	-1.168125
PM7_Electrophilicity_ev	2.6182838148742644
OPENEYE_Name	chroman-2-one
SMILES	c1ccc2c(c1)CCC(=O)O2
Canonical_SMILES	O=C1CCc2c(O1)cccc2
InChI	1/C9H8O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-4H,5-6H2
InChI_3D	1S/C9H8O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-4H,5-6H2
AuxInfo	1/0/N:1,2,3,4,8,9,5,6,7,10,11/rA:19nCCCCCCCCCOOHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s5;s7s8;d7;s6s7;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;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;4.3446,1.5014,0;2.6052,1.5109,0;-.4327,-.2506,0;-.4338,1.2544,0;.8677,-.9978,0;.8678,2.0138,0;2.9228,-.8872,0;2.2803,-.8855,0;3.9687,.0821,0;3.6456,-.474,0;
Duplicates	ChEBI16151
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16151.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16151.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16151.sdf