CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07453 (6900)

Formula C₁₉H₁₂O₂

MW 272.3

InChIKey VFMMPHCGEFXGIP-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 12.31464

PM7_Total_Energy_ev -3085.03381

PM7_Electronic_Energy_ev -21181.07979

PM7_Dipole_Debye 4.72571

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.818

PM7_LUMO_Energy_ev -1.076

PM7_COSMO_Area_square_ang 290.19

PM7_COSMO_Volue_cubic_ang 320.02

PM7_Electron_Affinity_ev 1.076

PM7_Ionization_Energy_ev 8.818

PM7_Energy_Gap_ev 7.742

PM7_Global_Hardness_ev 3.871

PM7_Global_Softness_ev 0.25833118057349524

PM7_Chemical_Potential_ev -4.947

PM7_Electronigativity_ev 4.947

PM7_Back_Donation_Energy_ev -0.96775

PM7_Electrophilicity_ev 3.1610448204598294

OPENEYE_Name 2-phenylbenzo[h]chromen-4-one

SMILES c1ccc(cc1)c2cc(=O)c3ccc4ccccc4c3o2

Canonical_SMILES O=c1cc(oc2c1ccc1c2cccc1)c1ccccc1

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

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

AuxInfo 1/0/N:1,4,5,2,3,6,9,10,7,8,11,17,12,14,13,15,19,18,16,20,21/E:(2,3)(7,8)/rA:33nCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;;s4;d5;d8;d6s8;d7s12;d9s10;s11;s13d15;;s14d17;s15s17;d19;s16s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s17;/rC:-6.0655,-3.4434,0;;-.5086,-.8754,0;-6.5624,-2.5755,0;-5.0655,-3.4528,0;-.5031,.8809,0;-1.5202,-.8698,0;-2.0126,1.7601,0;-6.0541,-1.7083,0;-4.5573,-2.5856,0;-3.0211,1.761,0;-1.5126,.8788,0;-2.0212,.0035,0;-5.049,-1.7089,0;-3.5316,.888,0;-3.0336,.0142,0;-5.0414,.0275,0;-4.5433,-.8462,0;-4.5316,.8935,0;-5.0255,1.763,0;-3.5356,-.8539,0;-6.3184,-3.8747,0;.5,-.0019,0;-.2604,-1.3094,0;-7.0624,-2.573,0;-4.819,-3.8878,0;-.2525,1.3136,0;-1.772,-1.3018,0;-1.7608,2.1921,0;-6.3025,-1.2744,0;-4.0573,-2.5904,0;-3.2697,2.1948,0;-5.5414,.031,0;

Duplicates DB07453

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07453.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07453.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07453.sdf

Formula	C₁₉H₁₂O₂
MW	272.3
InChIKey	VFMMPHCGEFXGIP-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	12.31464
PM7_Total_Energy_ev	-3085.03381
PM7_Electronic_Energy_ev	-21181.07979
PM7_Dipole_Debye	4.72571
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.818
PM7_LUMO_Energy_ev	-1.076
PM7_COSMO_Area_square_ang	290.19
PM7_COSMO_Volue_cubic_ang	320.02
PM7_Electron_Affinity_ev	1.076
PM7_Ionization_Energy_ev	8.818
PM7_Energy_Gap_ev	7.742
PM7_Global_Hardness_ev	3.871
PM7_Global_Softness_ev	0.25833118057349524
PM7_Chemical_Potential_ev	-4.947
PM7_Electronigativity_ev	4.947
PM7_Back_Donation_Energy_ev	-0.96775
PM7_Electrophilicity_ev	3.1610448204598294
OPENEYE_Name	2-phenylbenzo[h]chromen-4-one
SMILES	c1ccc(cc1)c2cc(=O)c3ccc4ccccc4c3o2
Canonical_SMILES	O=c1cc(oc2c1ccc1c2cccc1)c1ccccc1
InChI	1/C19H12O2/c20-17-12-18(14-7-2-1-3-8-14)21-19-15-9-5-4-6-13(15)10-11-16(17)19/h1-12H
InChI_3D	1S/C19H12O2/c20-17-12-18(14-7-2-1-3-8-14)21-19-15-9-5-4-6-13(15)10-11-16(17)19/h1-12H
AuxInfo	1/0/N:1,4,5,2,3,6,9,10,7,8,11,17,12,14,13,15,19,18,16,20,21/E:(2,3)(7,8)/rA:33nCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;;s4;d5;d8;d6s8;d7s12;d9s10;s11;s13d15;;s14d17;s15s17;d19;s16s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s17;/rC:-6.0655,-3.4434,0;;-.5086,-.8754,0;-6.5624,-2.5755,0;-5.0655,-3.4528,0;-.5031,.8809,0;-1.5202,-.8698,0;-2.0126,1.7601,0;-6.0541,-1.7083,0;-4.5573,-2.5856,0;-3.0211,1.761,0;-1.5126,.8788,0;-2.0212,.0035,0;-5.049,-1.7089,0;-3.5316,.888,0;-3.0336,.0142,0;-5.0414,.0275,0;-4.5433,-.8462,0;-4.5316,.8935,0;-5.0255,1.763,0;-3.5356,-.8539,0;-6.3184,-3.8747,0;.5,-.0019,0;-.2604,-1.3094,0;-7.0624,-2.573,0;-4.819,-3.8878,0;-.2525,1.3136,0;-1.772,-1.3018,0;-1.7608,2.1921,0;-6.3025,-1.2744,0;-4.0573,-2.5904,0;-3.2697,2.1948,0;-5.5414,.031,0;
Duplicates	DB07453
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07453.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07453.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07453.sdf