CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06732 (6062)

Formula C₁₉H₁₂O₂

MW 272.3

InChIKey OUGIDAPQYNCXRA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 21

Number_Rings 4

Number_Bonds 36

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 4.2

logP 4.6132

PSA 30.21

MR 85.426

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 14.27107

PM7_Total_Energy_ev -3084.95754

PM7_Electronic_Energy_ev -21037.0045

PM7_Dipole_Debye 3.91691

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.927

PM7_LUMO_Energy_ev -1.2

PM7_COSMO_Area_square_ang 289.68

PM7_COSMO_Volue_cubic_ang 316.66

PM7_Electron_Affinity_ev 1.2

PM7_Ionization_Energy_ev 8.927

PM7_Energy_Gap_ev 7.727

PM7_Global_Hardness_ev 3.8635

PM7_Global_Softness_ev 0.2588326646822829

PM7_Chemical_Potential_ev -5.0635

PM7_Electronigativity_ev 5.0635

PM7_Back_Donation_Energy_ev -0.965875

PM7_Electrophilicity_ev 3.3181095185712435

OPENEYE_Name 3-phenylbenzo[f]chromen-1-one

SMILES c1ccc(cc1)c2cc(=O)c3c4ccccc4ccc3o2

Canonical_SMILES O=c1cc(oc2c1c1ccccc1cc2)c1ccccc1

InChI 1/C19H12O2/c20-16-12-18(14-7-2-1-3-8-14)21-17-11-10-13-6-4-5-9-15(13)19(16)17/h1-12H

InChI_3D 1S/C19H12O2/c20-16-12-18(14-7-2-1-3-8-14)21-17-11-10-13-6-4-5-9-15(13)19(16)17/h1-12H

AuxInfo 1/0/N:1,4,5,2,3,6,9,10,7,8,11,17,12,14,13,19,16,18,15,20,21/E:(2,3)(7,8)/rA:33nCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;;s4;d5;d8;d6s8;d7s12;d9s10;s13;s11d15;;s14d17;s15s17;d19;s16s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s17;/rC:-8.0517,.0484,0;;-.5086,-.8754,0;-7.5482,.9125,0;-7.5603,-.8225,0;-.5031,.8809,0;-1.5202,-.8698,0;-2.0126,1.7601,0;-6.543,.9055,0;-6.5551,-.8295,0;-3.0211,1.761,0;-1.5126,.8788,0;-2.0212,.0035,0;-6.0414,.0345,0;-3.0336,.0142,0;-3.5316,.888,0;-4.5433,-.8462,0;-5.0414,.0275,0;-3.5356,-.8539,0;-3.0392,-1.722,0;-4.5316,.8935,0;-8.5517,.0519,0;.5,-.0019,0;-.2604,-1.3094,0;-7.7958,1.3468,0;-7.8139,-1.2534,0;-.2525,1.3136,0;-1.772,-1.3018,0;-1.7608,2.1921,0;-6.2913,1.3375,0;-6.3094,-1.265,0;-3.2697,2.1948,0;-4.7961,-1.2776,0;

Duplicates DB06732

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06732.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06732.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06732.sdf

Formula	C₁₉H₁₂O₂
MW	272.3
InChIKey	OUGIDAPQYNCXRA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	21
Number_Rings	4
Number_Bonds	36
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	4.2
logP	4.6132
PSA	30.21
MR	85.426
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	14.27107
PM7_Total_Energy_ev	-3084.95754
PM7_Electronic_Energy_ev	-21037.0045
PM7_Dipole_Debye	3.91691
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.927
PM7_LUMO_Energy_ev	-1.2
PM7_COSMO_Area_square_ang	289.68
PM7_COSMO_Volue_cubic_ang	316.66
PM7_Electron_Affinity_ev	1.2
PM7_Ionization_Energy_ev	8.927
PM7_Energy_Gap_ev	7.727
PM7_Global_Hardness_ev	3.8635
PM7_Global_Softness_ev	0.2588326646822829
PM7_Chemical_Potential_ev	-5.0635
PM7_Electronigativity_ev	5.0635
PM7_Back_Donation_Energy_ev	-0.965875
PM7_Electrophilicity_ev	3.3181095185712435
OPENEYE_Name	3-phenylbenzo[f]chromen-1-one
SMILES	c1ccc(cc1)c2cc(=O)c3c4ccccc4ccc3o2
Canonical_SMILES	O=c1cc(oc2c1c1ccccc1cc2)c1ccccc1
InChI	1/C19H12O2/c20-16-12-18(14-7-2-1-3-8-14)21-17-11-10-13-6-4-5-9-15(13)19(16)17/h1-12H
InChI_3D	1S/C19H12O2/c20-16-12-18(14-7-2-1-3-8-14)21-17-11-10-13-6-4-5-9-15(13)19(16)17/h1-12H
AuxInfo	1/0/N:1,4,5,2,3,6,9,10,7,8,11,17,12,14,13,19,16,18,15,20,21/E:(2,3)(7,8)/rA:33nCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;;s4;d5;d8;d6s8;d7s12;d9s10;s13;s11d15;;s14d17;s15s17;d19;s16s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s17;/rC:-8.0517,.0484,0;;-.5086,-.8754,0;-7.5482,.9125,0;-7.5603,-.8225,0;-.5031,.8809,0;-1.5202,-.8698,0;-2.0126,1.7601,0;-6.543,.9055,0;-6.5551,-.8295,0;-3.0211,1.761,0;-1.5126,.8788,0;-2.0212,.0035,0;-6.0414,.0345,0;-3.0336,.0142,0;-3.5316,.888,0;-4.5433,-.8462,0;-5.0414,.0275,0;-3.5356,-.8539,0;-3.0392,-1.722,0;-4.5316,.8935,0;-8.5517,.0519,0;.5,-.0019,0;-.2604,-1.3094,0;-7.7958,1.3468,0;-7.8139,-1.2534,0;-.2525,1.3136,0;-1.772,-1.3018,0;-1.7608,2.1921,0;-6.2913,1.3375,0;-6.3094,-1.265,0;-3.2697,2.1948,0;-4.7961,-1.2776,0;
Duplicates	DB06732
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06732.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06732.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06732.sdf