CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15581 (12523)

Formula C₁₅H₁₀O₄

MW 254.24

InChIKey RTIXKCRFFJGDFG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 31

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.71

logP 2.8712

PSA 70.67

MR 71.966

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -104.35726

PM7_Total_Energy_ev -3158.01963

PM7_Electronic_Energy_ev -19539.49436

PM7_Dipole_Debye 3.66077

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.571

PM7_LUMO_Energy_ev -1.074

PM7_COSMO_Area_square_ang 263.03

PM7_COSMO_Volue_cubic_ang 280.39

PM7_Electron_Affinity_ev 1.074

PM7_Ionization_Energy_ev 9.571

PM7_Energy_Gap_ev 8.497

PM7_Global_Hardness_ev 4.2485

PM7_Global_Softness_ev 0.23537719195010004

PM7_Chemical_Potential_ev -5.3225

PM7_Electronigativity_ev 5.3225

PM7_Back_Donation_Energy_ev -1.062125

PM7_Electrophilicity_ev 3.3340009709309166

OPENEYE_Name 5,7-dihydroxy-2-phenyl-chromen-4-one

SMILES c1ccc(cc1)c2cc(=O)c3c(o2)cc(cc3O)O

Canonical_SMILES Oc1cc(O)c2c(c1)oc(cc2=O)c1ccccc1

InChI 1/C15H10O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-8,16-17H

InChI_3D 1S/C15H10O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-8,16-17H

AuxInfo 1/0/N:1,2,3,4,5,7,6,13,8,11,12,15,14,10,9,18,19,16,17/E:(2,3)(4,5)/rA:29nCCCCCCCCCCCCCCCOOOOHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;;d6s9;s6d7;s7d9;;s8d13;s9s13;d15;s10s14;s11;s12;s1;s2;s3;s4;s5;s6;s7;s13;s18;s19;/rC:6.088,2.5025,0;6.0886,1.5025,0;5.2246,3.0071,0;5.2169,1.0019,0;4.3529,2.5065,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;0,1.0057,0;.868,-.4978,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;2.5998,-1.5032,0;2.6052,1.5109,0;-.8675,1.5031,0;.8675,-1.4978,0;6.5216,2.7515,0;6.5213,1.2521,0;5.2265,3.507,0;5.2172,.5019,0;3.9212,2.7588,0;.8678,2.0138,0;-.4327,-.2506,0;3.9084,-.2548,0;-1.2998,1.2518,0;1.3004,-1.748,0;

Duplicates DB15581

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15581.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15581.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15581.sdf

Formula	C₁₅H₁₀O₄
MW	254.24
InChIKey	RTIXKCRFFJGDFG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	31
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.71
logP	2.8712
PSA	70.67
MR	71.966
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-104.35726
PM7_Total_Energy_ev	-3158.01963
PM7_Electronic_Energy_ev	-19539.49436
PM7_Dipole_Debye	3.66077
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.571
PM7_LUMO_Energy_ev	-1.074
PM7_COSMO_Area_square_ang	263.03
PM7_COSMO_Volue_cubic_ang	280.39
PM7_Electron_Affinity_ev	1.074
PM7_Ionization_Energy_ev	9.571
PM7_Energy_Gap_ev	8.497
PM7_Global_Hardness_ev	4.2485
PM7_Global_Softness_ev	0.23537719195010004
PM7_Chemical_Potential_ev	-5.3225
PM7_Electronigativity_ev	5.3225
PM7_Back_Donation_Energy_ev	-1.062125
PM7_Electrophilicity_ev	3.3340009709309166
OPENEYE_Name	5,7-dihydroxy-2-phenyl-chromen-4-one
SMILES	c1ccc(cc1)c2cc(=O)c3c(o2)cc(cc3O)O
Canonical_SMILES	Oc1cc(O)c2c(c1)oc(cc2=O)c1ccccc1
InChI	1/C15H10O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-8,16-17H
InChI_3D	1S/C15H10O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-8,16-17H
AuxInfo	1/0/N:1,2,3,4,5,7,6,13,8,11,12,15,14,10,9,18,19,16,17/E:(2,3)(4,5)/rA:29nCCCCCCCCCCCCCCCOOOOHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;;d6s9;s6d7;s7d9;;s8d13;s9s13;d15;s10s14;s11;s12;s1;s2;s3;s4;s5;s6;s7;s13;s18;s19;/rC:6.088,2.5025,0;6.0886,1.5025,0;5.2246,3.0071,0;5.2169,1.0019,0;4.3529,2.5065,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;0,1.0057,0;.868,-.4978,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;2.5998,-1.5032,0;2.6052,1.5109,0;-.8675,1.5031,0;.8675,-1.4978,0;6.5216,2.7515,0;6.5213,1.2521,0;5.2265,3.507,0;5.2172,.5019,0;3.9212,2.7588,0;.8678,2.0138,0;-.4327,-.2506,0;3.9084,-.2548,0;-1.2998,1.2518,0;1.3004,-1.748,0;
Duplicates	DB15581
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15581.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15581.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15581.sdf