CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04915 (5264)

Formula C₁₅H₁₂O₃

MW 240.26

InChIKey ZZUBHVMHNVYXRR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 32

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.01

logP 3.0308

PSA 49.69

MR 70.236

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -65.05505

PM7_Total_Energy_ev -2889.58543

PM7_Electronic_Energy_ev -17692.99825

PM7_Dipole_Debye 2.17545

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.551

PM7_LUMO_Energy_ev -0.521

PM7_COSMO_Area_square_ang 261.12

PM7_COSMO_Volue_cubic_ang 278.36

PM7_Electron_Affinity_ev 0.521

PM7_Ionization_Energy_ev 8.551

PM7_Energy_Gap_ev 8.03

PM7_Global_Hardness_ev 4.015

PM7_Global_Softness_ev 0.24906600249066002

PM7_Chemical_Potential_ev -4.536

PM7_Electronigativity_ev 4.536

PM7_Back_Donation_Energy_ev -1.00375

PM7_Electrophilicity_ev 2.5623033623910336

OPENEYE_Name 3-(4-hydroxyphenyl)-2~{H}-chromen-7-ol

SMILES c1cc(ccc1C2=Cc3ccc(cc3OC2)O)O

Canonical_SMILES Oc1ccc(cc1)C1=Cc2c(OC1)cc(cc2)O

InChI 1/C15H12O3/c16-13-4-1-10(2-5-13)12-7-11-3-6-14(17)8-15(11)18-9-12/h1-8,16-17H,9H2

InChI_3D 1S/C15H12O3/c16-13-4-1-10(2-5-13)12-7-11-3-6-14(17)8-15(11)18-9-12/h1-8,16-17H,9H2

AuxInfo 1/0/N:1,2,3,4,5,6,13,7,15,8,9,14,11,12,10,17,18,16/E:(1,2)(4,5)/rA:30nCCCCCCCCCCCCCCCOOOHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3;s7d9;s4d5;s6d7;s9;s8d13;s14;s10s15;s11;s12;s1;s2;s3;s4;s5;s6;s7;s13;s15;s15;s17;s18;/rC:5.2067,-.0057,0;4.3352,-1.5059,0;.868,-.4978,0;6.0759,-.5106,0;5.2044,-2.0109,0;;.868,1.5138,0;4.3408,-.5059,0;1.736,-.0012,0;1.7374,1.0057,0;6.0791,-1.5158,0;0,1.0057,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6052,1.5109,0;6.9438,-2.0181,0;-.8675,1.5031,0;5.2073,.4943,0;3.9012,-1.7541,0;.8677,-.9978,0;6.5088,-.2605,0;5.2016,-2.5108,0;-.4327,-.2506,0;.8678,2.0138,0;2.6012,-1.0032,0;3.6497,1.4728,0;3.9696,.9156,0;7.3775,-1.7692,0;-1.2998,1.2518,0;

Duplicates DB04915

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04915.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04915.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04915.sdf

Formula	C₁₅H₁₂O₃
MW	240.26
InChIKey	ZZUBHVMHNVYXRR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	32
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.01
logP	3.0308
PSA	49.69
MR	70.236
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-65.05505
PM7_Total_Energy_ev	-2889.58543
PM7_Electronic_Energy_ev	-17692.99825
PM7_Dipole_Debye	2.17545
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.551
PM7_LUMO_Energy_ev	-0.521
PM7_COSMO_Area_square_ang	261.12
PM7_COSMO_Volue_cubic_ang	278.36
PM7_Electron_Affinity_ev	0.521
PM7_Ionization_Energy_ev	8.551
PM7_Energy_Gap_ev	8.03
PM7_Global_Hardness_ev	4.015
PM7_Global_Softness_ev	0.24906600249066002
PM7_Chemical_Potential_ev	-4.536
PM7_Electronigativity_ev	4.536
PM7_Back_Donation_Energy_ev	-1.00375
PM7_Electrophilicity_ev	2.5623033623910336
OPENEYE_Name	3-(4-hydroxyphenyl)-2~{H}-chromen-7-ol
SMILES	c1cc(ccc1C2=Cc3ccc(cc3OC2)O)O
Canonical_SMILES	Oc1ccc(cc1)C1=Cc2c(OC1)cc(cc2)O
InChI	1/C15H12O3/c16-13-4-1-10(2-5-13)12-7-11-3-6-14(17)8-15(11)18-9-12/h1-8,16-17H,9H2
InChI_3D	1S/C15H12O3/c16-13-4-1-10(2-5-13)12-7-11-3-6-14(17)8-15(11)18-9-12/h1-8,16-17H,9H2
AuxInfo	1/0/N:1,2,3,4,5,6,13,7,15,8,9,14,11,12,10,17,18,16/E:(1,2)(4,5)/rA:30nCCCCCCCCCCCCCCCOOOHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3;s7d9;s4d5;s6d7;s9;s8d13;s14;s10s15;s11;s12;s1;s2;s3;s4;s5;s6;s7;s13;s15;s15;s17;s18;/rC:5.2067,-.0057,0;4.3352,-1.5059,0;.868,-.4978,0;6.0759,-.5106,0;5.2044,-2.0109,0;;.868,1.5138,0;4.3408,-.5059,0;1.736,-.0012,0;1.7374,1.0057,0;6.0791,-1.5158,0;0,1.0057,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6052,1.5109,0;6.9438,-2.0181,0;-.8675,1.5031,0;5.2073,.4943,0;3.9012,-1.7541,0;.8677,-.9978,0;6.5088,-.2605,0;5.2016,-2.5108,0;-.4327,-.2506,0;.8678,2.0138,0;2.6012,-1.0032,0;3.6497,1.4728,0;3.9696,.9156,0;7.3775,-1.7692,0;-1.2998,1.2518,0;
Duplicates	DB04915
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04915.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04915.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04915.sdf