CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178005 (94204)

Formula C₁₀H₈O₃

MW 176.17

InChIKey VKVCJIMMVPXDQD-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 22

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.58

logP 1.8016

PSA 39.44

MR 48.976

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -69.06798

PM7_Total_Energy_ev -2221.04548

PM7_Electronic_Energy_ev -11402.70489

PM7_Dipole_Debye 5.47233

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.175

PM7_LUMO_Energy_ev -1.214

PM7_COSMO_Area_square_ang 198.89

PM7_COSMO_Volue_cubic_ang 200.11

PM7_Electron_Affinity_ev 1.214

PM7_Ionization_Energy_ev 9.175

PM7_Energy_Gap_ev 7.961

PM7_Global_Hardness_ev 3.9805

PM7_Global_Softness_ev 0.25122472051249845

PM7_Chemical_Potential_ev -5.1945

PM7_Electronigativity_ev 5.1945

PM7_Back_Donation_Energy_ev -0.995125

PM7_Electrophilicity_ev 3.389376994096219

OPENEYE_Name 6-methoxychromen-2-one

SMILES c1cc(cc2c1oc(=O)cc2)OC

Canonical_SMILES COc1ccc2c(c1)ccc(=O)o2

InChI 1/C10H8O3/c1-12-8-3-4-9-7(6-8)2-5-10(11)13-9/h2-6H,1H3

InChI_3D 1S/C10H8O3/c1-12-8-3-4-9-7(6-8)2-5-10(11)13-9/h2-6H,1H3

AuxInfo 1/0/N:10,7,2,1,8,3,4,6,5,9,11,13,12/rA:21nCCCCCCCCCCOOOHHHHHHHH/rB:d1;;s3;s1d4;s2d3;s4;d7;s8;;d9;s5s9;s6s10;s1;s2;s3;s7;s8;s10;s10;s10;/rC:.868,1.5138,0;0,1.0057,0;.868,-.4978,0;1.736,-.0012,0;1.7374,1.0057,0;;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;-.8639,-1.5013,0;4.3446,1.5014,0;2.6052,1.5109,0;-.8653,-.5013,0;.8678,2.0138,0;-.4338,1.2544,0;.8677,-.9978,0;2.6012,-1.0032,0;3.9084,-.2548,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;

Duplicates ChEBI178005

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178005.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178005.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178005.sdf

Formula	C₁₀H₈O₃
MW	176.17
InChIKey	VKVCJIMMVPXDQD-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	22
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.58
logP	1.8016
PSA	39.44
MR	48.976
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-69.06798
PM7_Total_Energy_ev	-2221.04548
PM7_Electronic_Energy_ev	-11402.70489
PM7_Dipole_Debye	5.47233
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.175
PM7_LUMO_Energy_ev	-1.214
PM7_COSMO_Area_square_ang	198.89
PM7_COSMO_Volue_cubic_ang	200.11
PM7_Electron_Affinity_ev	1.214
PM7_Ionization_Energy_ev	9.175
PM7_Energy_Gap_ev	7.961
PM7_Global_Hardness_ev	3.9805
PM7_Global_Softness_ev	0.25122472051249845
PM7_Chemical_Potential_ev	-5.1945
PM7_Electronigativity_ev	5.1945
PM7_Back_Donation_Energy_ev	-0.995125
PM7_Electrophilicity_ev	3.389376994096219
OPENEYE_Name	6-methoxychromen-2-one
SMILES	c1cc(cc2c1oc(=O)cc2)OC
Canonical_SMILES	COc1ccc2c(c1)ccc(=O)o2
InChI	1/C10H8O3/c1-12-8-3-4-9-7(6-8)2-5-10(11)13-9/h2-6H,1H3
InChI_3D	1S/C10H8O3/c1-12-8-3-4-9-7(6-8)2-5-10(11)13-9/h2-6H,1H3
AuxInfo	1/0/N:10,7,2,1,8,3,4,6,5,9,11,13,12/rA:21nCCCCCCCCCCOOOHHHHHHHH/rB:d1;;s3;s1d4;s2d3;s4;d7;s8;;d9;s5s9;s6s10;s1;s2;s3;s7;s8;s10;s10;s10;/rC:.868,1.5138,0;0,1.0057,0;.868,-.4978,0;1.736,-.0012,0;1.7374,1.0057,0;;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;-.8639,-1.5013,0;4.3446,1.5014,0;2.6052,1.5109,0;-.8653,-.5013,0;.8678,2.0138,0;-.4338,1.2544,0;.8677,-.9978,0;2.6012,-1.0032,0;3.9084,-.2548,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;
Duplicates	ChEBI178005
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178005.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178005.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178005.sdf