CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15464 (12481)

Formula C₁₃H₈O₄

MW 228.2

InChIKey RIUPLDUFZCXCHM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 17

Number_Rings 3

Number_Bonds 27

Rotat_Bonds 2

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

logP 2.3574

PSA 70.67

MR 64.036

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -107.94503

PM7_Total_Energy_ev -2885.46086

PM7_Electronic_Energy_ev -16660.03626

PM7_Dipole_Debye 4.58106

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.062

PM7_LUMO_Energy_ev -1.13

PM7_COSMO_Area_square_ang 231.74

PM7_COSMO_Volue_cubic_ang 245.75

PM7_Electron_Affinity_ev 1.13

PM7_Ionization_Energy_ev 9.062

PM7_Energy_Gap_ev 7.932

PM7_Global_Hardness_ev 3.966

PM7_Global_Softness_ev 0.2521432173474534

PM7_Chemical_Potential_ev -5.096

PM7_Electronigativity_ev 5.096

PM7_Back_Donation_Energy_ev -0.9915

PM7_Electrophilicity_ev 3.2739808371154817

OPENEYE_Name 3,8-dihydroxybenzo[c]chromen-6-one

SMILES c1cc(cc2c1c3ccc(cc3oc2=O)O)O

Canonical_SMILES Oc1ccc2c(c1)oc(=O)c1c2ccc(c1)O

InChI 1/C13H8O4/c14-7-1-3-9-10-4-2-8(15)6-12(10)17-13(16)11(9)5-7/h1-6,14-15H

InChI_3D 1S/C13H8O4/c14-7-1-3-9-10-4-2-8(15)6-12(10)17-13(16)11(9)5-7/h1-6,14-15H

AuxInfo 1/0/N:3,4,1,2,5,6,11,12,7,8,9,10,13,16,17,14,15/rA:25nCCCCCCCCCCCCCOOOOHHHHHHHH/rB:;d1;d2;;;s1;s2s7;s5d7;s6d8;s3d5;s4d6;s9;d13;s10s13;s11;s12;s1;s2;s3;s4;s5;s6;s16;s17;/rC:-1.5202,-.8698,0;-3.5356,-.8539,0;-.5086,-.8754,0;-4.5433,-.8462,0;-.5031,.8809,0;-4.5316,.8935,0;-2.0212,.0035,0;-3.0336,.0142,0;-1.5126,.8788,0;-3.5316,.888,0;;-5.0414,.0275,0;-2.0126,1.7601,0;-1.509,2.624,0;-3.0211,1.761,0;1,-.0037,0;-6.0414,.0345,0;-1.772,-1.3018,0;-3.2874,-1.288,0;-.2604,-1.3094,0;-4.7961,-1.2776,0;-.2525,1.3136,0;-4.7786,1.3282,0;1.2516,.4284,0;-6.2944,-.3968,0;

Duplicates DB15464

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15464.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15464.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15464.sdf

Formula	C₁₃H₈O₄
MW	228.2
InChIKey	RIUPLDUFZCXCHM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	17
Number_Rings	3
Number_Bonds	27
Rotat_Bonds	2
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
logP	2.3574
PSA	70.67
MR	64.036
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-107.94503
PM7_Total_Energy_ev	-2885.46086
PM7_Electronic_Energy_ev	-16660.03626
PM7_Dipole_Debye	4.58106
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.062
PM7_LUMO_Energy_ev	-1.13
PM7_COSMO_Area_square_ang	231.74
PM7_COSMO_Volue_cubic_ang	245.75
PM7_Electron_Affinity_ev	1.13
PM7_Ionization_Energy_ev	9.062
PM7_Energy_Gap_ev	7.932
PM7_Global_Hardness_ev	3.966
PM7_Global_Softness_ev	0.2521432173474534
PM7_Chemical_Potential_ev	-5.096
PM7_Electronigativity_ev	5.096
PM7_Back_Donation_Energy_ev	-0.9915
PM7_Electrophilicity_ev	3.2739808371154817
OPENEYE_Name	3,8-dihydroxybenzo[c]chromen-6-one
SMILES	c1cc(cc2c1c3ccc(cc3oc2=O)O)O
Canonical_SMILES	Oc1ccc2c(c1)oc(=O)c1c2ccc(c1)O
InChI	1/C13H8O4/c14-7-1-3-9-10-4-2-8(15)6-12(10)17-13(16)11(9)5-7/h1-6,14-15H
InChI_3D	1S/C13H8O4/c14-7-1-3-9-10-4-2-8(15)6-12(10)17-13(16)11(9)5-7/h1-6,14-15H
AuxInfo	1/0/N:3,4,1,2,5,6,11,12,7,8,9,10,13,16,17,14,15/rA:25nCCCCCCCCCCCCCOOOOHHHHHHHH/rB:;d1;d2;;;s1;s2s7;s5d7;s6d8;s3d5;s4d6;s9;d13;s10s13;s11;s12;s1;s2;s3;s4;s5;s6;s16;s17;/rC:-1.5202,-.8698,0;-3.5356,-.8539,0;-.5086,-.8754,0;-4.5433,-.8462,0;-.5031,.8809,0;-4.5316,.8935,0;-2.0212,.0035,0;-3.0336,.0142,0;-1.5126,.8788,0;-3.5316,.888,0;;-5.0414,.0275,0;-2.0126,1.7601,0;-1.509,2.624,0;-3.0211,1.761,0;1,-.0037,0;-6.0414,.0345,0;-1.772,-1.3018,0;-3.2874,-1.288,0;-.2604,-1.3094,0;-4.7961,-1.2776,0;-.2525,1.3136,0;-4.7786,1.3282,0;1.2516,.4284,0;-6.2944,-.3968,0;
Duplicates	DB15464
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15464.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15464.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15464.sdf