CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08785 (8418)

Formula C₁₀H₈O₂

MW 160.17

InChIKey PSGQCCSGKGJLRL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 21

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 2.02

logP 2.1014

PSA 30.21

MR 47.45

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -42.14726

PM7_Total_Energy_ev -1926.37003

PM7_Electronic_Energy_ev -9915.09688

PM7_Dipole_Debye 5.60626

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.665

PM7_LUMO_Energy_ev -1.049

PM7_COSMO_Area_square_ang 185.9

PM7_COSMO_Volue_cubic_ang 188.5

PM7_Electron_Affinity_ev 1.049

PM7_Ionization_Energy_ev 9.665

PM7_Energy_Gap_ev 8.616

PM7_Global_Hardness_ev 4.308

PM7_Global_Softness_ev 0.23212627669452182

PM7_Chemical_Potential_ev -5.357

PM7_Electronigativity_ev 5.357

PM7_Back_Donation_Energy_ev -1.077

PM7_Electrophilicity_ev 3.330715993500464

OPENEYE_Name 4-methylchromen-2-one

SMILES c1ccc2c(c1)c(cc(=O)o2)C

Canonical_SMILES O=c1cc(C)c2c(o1)cccc2

InChI 1/C10H8O2/c1-7-6-10(11)12-9-5-3-2-4-8(7)9/h2-6H,1H3

InChI_3D 1S/C10H8O2/c1-7-6-10(11)12-9-5-3-2-4-8(7)9/h2-6H,1H3

AuxInfo 1/0/N:10,1,2,3,4,7,8,5,6,9,11,12/rA:20nCCCCCCCCCCOOHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s5d7;s7;s8;d9;s6s9;s1;s2;s3;s4;s7;s10;s10;s10;/rC:;0,1.0057,0;.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;1.7374,1.0057,0;3.4761,-.0036,0;2.6026,-.5032,0;3.4774,1.0034,0;2.5998,-1.5032,0;4.3446,1.5014,0;2.6052,1.5109,0;-.4327,-.2506,0;-.4338,1.2544,0;.8677,-.9978,0;.8678,2.0138,0;3.9084,-.2548,0;3.0998,-1.5046,0;2.0999,-1.5018,0;2.5985,-2.0032,0;

Duplicates DB08785

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08785.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08785.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08785.sdf

Formula	C₁₀H₈O₂
MW	160.17
InChIKey	PSGQCCSGKGJLRL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	21
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	2.02
logP	2.1014
PSA	30.21
MR	47.45
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-42.14726
PM7_Total_Energy_ev	-1926.37003
PM7_Electronic_Energy_ev	-9915.09688
PM7_Dipole_Debye	5.60626
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.665
PM7_LUMO_Energy_ev	-1.049
PM7_COSMO_Area_square_ang	185.9
PM7_COSMO_Volue_cubic_ang	188.5
PM7_Electron_Affinity_ev	1.049
PM7_Ionization_Energy_ev	9.665
PM7_Energy_Gap_ev	8.616
PM7_Global_Hardness_ev	4.308
PM7_Global_Softness_ev	0.23212627669452182
PM7_Chemical_Potential_ev	-5.357
PM7_Electronigativity_ev	5.357
PM7_Back_Donation_Energy_ev	-1.077
PM7_Electrophilicity_ev	3.330715993500464
OPENEYE_Name	4-methylchromen-2-one
SMILES	c1ccc2c(c1)c(cc(=O)o2)C
Canonical_SMILES	O=c1cc(C)c2c(o1)cccc2
InChI	1/C10H8O2/c1-7-6-10(11)12-9-5-3-2-4-8(7)9/h2-6H,1H3
InChI_3D	1S/C10H8O2/c1-7-6-10(11)12-9-5-3-2-4-8(7)9/h2-6H,1H3
AuxInfo	1/0/N:10,1,2,3,4,7,8,5,6,9,11,12/rA:20nCCCCCCCCCCOOHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s5d7;s7;s8;d9;s6s9;s1;s2;s3;s4;s7;s10;s10;s10;/rC:;0,1.0057,0;.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;1.7374,1.0057,0;3.4761,-.0036,0;2.6026,-.5032,0;3.4774,1.0034,0;2.5998,-1.5032,0;4.3446,1.5014,0;2.6052,1.5109,0;-.4327,-.2506,0;-.4338,1.2544,0;.8677,-.9978,0;.8678,2.0138,0;3.9084,-.2548,0;3.0998,-1.5046,0;2.0999,-1.5018,0;2.5985,-2.0032,0;
Duplicates	DB08785
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08785.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08785.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08785.sdf