CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07776 (7254)

Formula C₁₅H₁₀O₂

MW 222.24

InChIKey VHBFFQKBGNRLFZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 17

Number_Rings 3

Number_Bonds 29

Rotat_Bonds 1

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 3.15

logP 3.46

PSA 30.21

MR 67.92

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -6.24263

PM7_Total_Energy_ev -2566.88275

PM7_Electronic_Energy_ev -15603.13418

PM7_Dipole_Debye 4.04148

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.497

PM7_LUMO_Energy_ev -0.92

PM7_COSMO_Area_square_ang 247.31

PM7_COSMO_Volue_cubic_ang 261.1

PM7_Electron_Affinity_ev 0.92

PM7_Ionization_Energy_ev 9.497

PM7_Energy_Gap_ev 8.577

PM7_Global_Hardness_ev 4.2885

PM7_Global_Softness_ev 0.23318176518596245

PM7_Chemical_Potential_ev -5.2085

PM7_Electronigativity_ev 5.2085

PM7_Back_Donation_Energy_ev -1.072125

PM7_Electrophilicity_ev 3.1629325230266994

OPENEYE_Name 2-phenylchromen-4-one

SMILES c1ccc(cc1)c2cc(=O)c3ccccc3o2

Canonical_SMILES O=c1cc(oc2c1cccc2)c1ccccc1

InChI 1/C15H10O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-10H

InChI_3D 1S/C15H10O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-10H

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,13,10,11,15,12,14,16,17/E:(2,3)(6,7)/rA:27nCCCCCCCCCCCCCCCOOHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;d9s11;;s10d13;s11s13;d15;s12s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;/rC:6.088,2.5025,0;6.0886,1.5025,0;5.2246,3.0071,0;;0,1.0057,0;5.2169,1.0019,0;4.3529,2.5065,0;.868,-.4978,0;.868,1.5138,0;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;2.5998,-1.5032,0;2.6052,1.5109,0;6.5216,2.7515,0;6.5213,1.2521,0;5.2265,3.507,0;-.4327,-.2506,0;-.4338,1.2544,0;5.2172,.5019,0;3.9212,2.7588,0;.8677,-.9978,0;.8678,2.0138,0;3.9084,-.2548,0;

Duplicates DB07776

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07776.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07776.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07776.sdf

Formula	C₁₅H₁₀O₂
MW	222.24
InChIKey	VHBFFQKBGNRLFZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	17
Number_Rings	3
Number_Bonds	29
Rotat_Bonds	1
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	3.15
logP	3.46
PSA	30.21
MR	67.92
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-6.24263
PM7_Total_Energy_ev	-2566.88275
PM7_Electronic_Energy_ev	-15603.13418
PM7_Dipole_Debye	4.04148
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.497
PM7_LUMO_Energy_ev	-0.92
PM7_COSMO_Area_square_ang	247.31
PM7_COSMO_Volue_cubic_ang	261.1
PM7_Electron_Affinity_ev	0.92
PM7_Ionization_Energy_ev	9.497
PM7_Energy_Gap_ev	8.577
PM7_Global_Hardness_ev	4.2885
PM7_Global_Softness_ev	0.23318176518596245
PM7_Chemical_Potential_ev	-5.2085
PM7_Electronigativity_ev	5.2085
PM7_Back_Donation_Energy_ev	-1.072125
PM7_Electrophilicity_ev	3.1629325230266994
OPENEYE_Name	2-phenylchromen-4-one
SMILES	c1ccc(cc1)c2cc(=O)c3ccccc3o2
Canonical_SMILES	O=c1cc(oc2c1cccc2)c1ccccc1
InChI	1/C15H10O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-10H
InChI_3D	1S/C15H10O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-10H
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,13,10,11,15,12,14,16,17/E:(2,3)(6,7)/rA:27nCCCCCCCCCCCCCCCOOHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;d9s11;;s10d13;s11s13;d15;s12s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;/rC:6.088,2.5025,0;6.0886,1.5025,0;5.2246,3.0071,0;;0,1.0057,0;5.2169,1.0019,0;4.3529,2.5065,0;.868,-.4978,0;.868,1.5138,0;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;2.5998,-1.5032,0;2.6052,1.5109,0;6.5216,2.7515,0;6.5213,1.2521,0;5.2265,3.507,0;-.4327,-.2506,0;-.4338,1.2544,0;5.2172,.5019,0;3.9212,2.7588,0;.8677,-.9978,0;.8678,2.0138,0;3.9084,-.2548,0;
Duplicates	DB07776
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07776.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07776.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07776.sdf