CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12007 (9740)

Formula C₁₅H₁₀O₂

MW 222.24

InChIKey GOMNOOKGLZYEJT-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 3.21

logP 3.46

PSA 30.21

MR 67.92

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -5.11917

PM7_Total_Energy_ev -2566.83253

PM7_Electronic_Energy_ev -15662.61143

PM7_Dipole_Debye 3.02317

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.249

PM7_LUMO_Energy_ev -0.819

PM7_COSMO_Area_square_ang 244.21

PM7_COSMO_Volue_cubic_ang 259.66

PM7_Electron_Affinity_ev 0.819

PM7_Ionization_Energy_ev 9.249

PM7_Energy_Gap_ev 8.43

PM7_Global_Hardness_ev 4.215

PM7_Global_Softness_ev 0.2372479240806643

PM7_Chemical_Potential_ev -5.034

PM7_Electronigativity_ev 5.034

PM7_Back_Donation_Energy_ev -1.05375

PM7_Electrophilicity_ev 3.006068327402135

OPENEYE_Name 3-phenylchromen-4-one

SMILES c1ccc(cc1)c2coc3ccccc3c2=O

Canonical_SMILES O=c1c(coc2c1cccc2)c1ccccc1

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

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

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,13,10,11,14,12,15,16,17/E:(2,3)(6,7)/rA:27nCCCCCCCCCCCCCCCOOHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;d9s11;;s10d13;s11s14;d15;s12s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;/rC:6.0791,-1.5158,0;5.2132,-2.016,0;6.0847,-.5158,0;;0,1.0057,0;4.344,-1.5111,0;5.2155,-.0108,0;.868,-.4978,0;.868,1.5138,0;4.3408,-.5059,0;1.736,-.0012,0;1.7374,1.0057,0;3.4774,1.0034,0;3.4761,-.0036,0;2.6026,-.5032,0;2.5998,-1.5032,0;2.6052,1.5109,0;6.5115,-1.7669,0;5.2126,-2.516,0;6.5188,-.2675,0;-.4327,-.2506,0;-.4338,1.2544,0;3.9111,-1.7612,0;5.2184,.4892,0;.8677,-.9978,0;.8678,2.0138,0;3.911,1.2524,0;

Duplicates DB12007

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12007.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12007.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12007.sdf

Formula	C₁₅H₁₀O₂
MW	222.24
InChIKey	GOMNOOKGLZYEJT-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	3.21
logP	3.46
PSA	30.21
MR	67.92
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-5.11917
PM7_Total_Energy_ev	-2566.83253
PM7_Electronic_Energy_ev	-15662.61143
PM7_Dipole_Debye	3.02317
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.249
PM7_LUMO_Energy_ev	-0.819
PM7_COSMO_Area_square_ang	244.21
PM7_COSMO_Volue_cubic_ang	259.66
PM7_Electron_Affinity_ev	0.819
PM7_Ionization_Energy_ev	9.249
PM7_Energy_Gap_ev	8.43
PM7_Global_Hardness_ev	4.215
PM7_Global_Softness_ev	0.2372479240806643
PM7_Chemical_Potential_ev	-5.034
PM7_Electronigativity_ev	5.034
PM7_Back_Donation_Energy_ev	-1.05375
PM7_Electrophilicity_ev	3.006068327402135
OPENEYE_Name	3-phenylchromen-4-one
SMILES	c1ccc(cc1)c2coc3ccccc3c2=O
Canonical_SMILES	O=c1c(coc2c1cccc2)c1ccccc1
InChI	1/C15H10O2/c16-15-12-8-4-5-9-14(12)17-10-13(15)11-6-2-1-3-7-11/h1-10H
InChI_3D	1S/C15H10O2/c16-15-12-8-4-5-9-14(12)17-10-13(15)11-6-2-1-3-7-11/h1-10H
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,13,10,11,14,12,15,16,17/E:(2,3)(6,7)/rA:27nCCCCCCCCCCCCCCCOOHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;d9s11;;s10d13;s11s14;d15;s12s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;/rC:6.0791,-1.5158,0;5.2132,-2.016,0;6.0847,-.5158,0;;0,1.0057,0;4.344,-1.5111,0;5.2155,-.0108,0;.868,-.4978,0;.868,1.5138,0;4.3408,-.5059,0;1.736,-.0012,0;1.7374,1.0057,0;3.4774,1.0034,0;3.4761,-.0036,0;2.6026,-.5032,0;2.5998,-1.5032,0;2.6052,1.5109,0;6.5115,-1.7669,0;5.2126,-2.516,0;6.5188,-.2675,0;-.4327,-.2506,0;-.4338,1.2544,0;3.9111,-1.7612,0;5.2184,.4892,0;.8677,-.9978,0;.8678,2.0138,0;3.911,1.2524,0;
Duplicates	DB12007
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12007.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12007.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12007.sdf