CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189767 (103915)

Formula C₁₀H₈O₃

MW 176.17

InChIKey VRCYFMXDPGWEGA-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 1

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 1.13

logP 1.807

PSA 50.44

MR 49.473

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -81.87525

PM7_Total_Energy_ev -2221.57981

PM7_Electronic_Energy_ev -11473.31622

PM7_Dipole_Debye 4.20962

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.333

PM7_LUMO_Energy_ev -1.112

PM7_COSMO_Area_square_ang 196.88

PM7_COSMO_Volue_cubic_ang 199.54

PM7_Electron_Affinity_ev 1.112

PM7_Ionization_Energy_ev 9.333

PM7_Energy_Gap_ev 8.221

PM7_Global_Hardness_ev 4.1105

PM7_Global_Softness_ev 0.24327940639824838

PM7_Chemical_Potential_ev -5.2225

PM7_Electronigativity_ev 5.2225

PM7_Back_Donation_Energy_ev -1.027625

PM7_Electrophilicity_ev 3.317662845152658

OPENEYE_Name 3-hydroxy-6-methyl-chromen-2-one

SMILES c1cc2c(cc1C)cc(c(=O)o2)O

Canonical_SMILES Cc1ccc2c(c1)cc(c(=O)o2)O

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

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

AuxInfo 1/0/N:10,1,2,3,7,5,4,8,6,9,13,11,12/rA:21nCCCCCCCCCCOOOHHHHHHHH/rB:d1;;s3;s1d3;s2d4;s4;d7;s8;s5;d9;s6s9;s8;s1;s2;s3;s7;s10;s10;s10;s13;/rC:0,1.0057,0;.868,1.5138,0;.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;-.8653,-.5013,0;4.3446,1.5014,0;2.6052,1.5109,0;4.3408,-.5059,0;-.4338,1.2544,0;.8678,2.0138,0;.8677,-.9978,0;2.6012,-1.0032,0;-.6147,-.9339,0;-1.298,-.7519,0;-1.1159,-.0686,0;4.7745,-.2571,0;

Duplicates ChEBI189767

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189767.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189767.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189767.sdf

Formula	C₁₀H₈O₃
MW	176.17
InChIKey	VRCYFMXDPGWEGA-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	1
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	1.13
logP	1.807
PSA	50.44
MR	49.473
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-81.87525
PM7_Total_Energy_ev	-2221.57981
PM7_Electronic_Energy_ev	-11473.31622
PM7_Dipole_Debye	4.20962
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.333
PM7_LUMO_Energy_ev	-1.112
PM7_COSMO_Area_square_ang	196.88
PM7_COSMO_Volue_cubic_ang	199.54
PM7_Electron_Affinity_ev	1.112
PM7_Ionization_Energy_ev	9.333
PM7_Energy_Gap_ev	8.221
PM7_Global_Hardness_ev	4.1105
PM7_Global_Softness_ev	0.24327940639824838
PM7_Chemical_Potential_ev	-5.2225
PM7_Electronigativity_ev	5.2225
PM7_Back_Donation_Energy_ev	-1.027625
PM7_Electrophilicity_ev	3.317662845152658
OPENEYE_Name	3-hydroxy-6-methyl-chromen-2-one
SMILES	c1cc2c(cc1C)cc(c(=O)o2)O
Canonical_SMILES	Cc1ccc2c(c1)cc(c(=O)o2)O
InChI	1/C10H8O3/c1-6-2-3-9-7(4-6)5-8(11)10(12)13-9/h2-5,11H,1H3
InChI_3D	1S/C10H8O3/c1-6-2-3-9-7(4-6)5-8(11)10(12)13-9/h2-5,11H,1H3
AuxInfo	1/0/N:10,1,2,3,7,5,4,8,6,9,13,11,12/rA:21nCCCCCCCCCCOOOHHHHHHHH/rB:d1;;s3;s1d3;s2d4;s4;d7;s8;s5;d9;s6s9;s8;s1;s2;s3;s7;s10;s10;s10;s13;/rC:0,1.0057,0;.868,1.5138,0;.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;-.8653,-.5013,0;4.3446,1.5014,0;2.6052,1.5109,0;4.3408,-.5059,0;-.4338,1.2544,0;.8678,2.0138,0;.8677,-.9978,0;2.6012,-1.0032,0;-.6147,-.9339,0;-1.298,-.7519,0;-1.1159,-.0686,0;4.7745,-.2571,0;
Duplicates	ChEBI189767
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189767.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189767.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189767.sdf