CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI37504 (12096)

Formula C₁₄H₁₀O₃

MW 226.23

InChIKey TZIQWQARHPGHIG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 17

Number_Rings 3

Number_Bonds 29

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.63

logP 3.1098

PSA 60.69

MR 67.523

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -57.32133

PM7_Total_Energy_ev -2739.48859

PM7_Electronic_Energy_ev -16633.52508

PM7_Dipole_Debye 3.00677

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.935

PM7_LUMO_Energy_ev -1.461

PM7_COSMO_Area_square_ang 236.35

PM7_COSMO_Volue_cubic_ang 253.62

PM7_Electron_Affinity_ev 1.461

PM7_Ionization_Energy_ev 7.935

PM7_Energy_Gap_ev 6.474

PM7_Global_Hardness_ev 3.237

PM7_Global_Softness_ev 0.3089280197713933

PM7_Chemical_Potential_ev -4.698

PM7_Electronigativity_ev 4.698

PM7_Back_Donation_Energy_ev -0.80925

PM7_Electrophilicity_ev 3.4092066728452273

OPENEYE_Name anthracene-1,2,10-triol

SMILES c1ccc2c(c1)cc3c(c2O)ccc(c3O)O

Canonical_SMILES Oc1c2ccccc2cc2c1ccc(c2O)O

InChI 1/C14H10O3/c15-12-6-5-10-11(14(12)17)7-8-3-1-2-4-9(8)13(10)16/h1-7,15-17H

InChI_3D 1S/C14H10O3/c15-12-6-5-10-11(14(12)17)7-8-3-1-2-4-9(8)13(10)16/h1-7,15-17H

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17/rA:27nCCCCCCCCCCCCCCOOOHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3s7;d4s8;s5;d7s10;s6;s9d10;s11d12;s12;s13;s14;s1;s2;s3;s4;s5;s6;s7;s15;s16;s17;/rC:0,1.0056,0;;.8679,1.5134,0;.8679,-.4978,0;4.3422,-.5013,0;5.2158,.0003,0;2.6012,1.5123,0;1.7358,1.0056,0;1.7371,0,0;3.4738,-.0003,0;3.4735,1.0078,0;5.2154,1.0084,0;2.6038,-.4989,0;4.3415,1.5149,0;6.0817,1.5078,0;2.6028,-1.4989,0;4.3398,2.5149,0;-.4337,1.2543,0;-.4327,-.2506,0;.8679,2.0134,0;.8677,-.9978,0;4.3417,-1.0013,0;5.6486,-.2501,0;2.5999,2.0123,0;6.0821,2.0078,0;3.0356,-1.7493,0;3.9063,2.7641,0;

Duplicates ChEBI37504

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037500-0000037749/ChEBI37504.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037500-0000037749/ChEBI37504.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037500-0000037749/ChEBI37504.sdf

Formula	C₁₄H₁₀O₃
MW	226.23
InChIKey	TZIQWQARHPGHIG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	17
Number_Rings	3
Number_Bonds	29
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.63
logP	3.1098
PSA	60.69
MR	67.523
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-57.32133
PM7_Total_Energy_ev	-2739.48859
PM7_Electronic_Energy_ev	-16633.52508
PM7_Dipole_Debye	3.00677
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.935
PM7_LUMO_Energy_ev	-1.461
PM7_COSMO_Area_square_ang	236.35
PM7_COSMO_Volue_cubic_ang	253.62
PM7_Electron_Affinity_ev	1.461
PM7_Ionization_Energy_ev	7.935
PM7_Energy_Gap_ev	6.474
PM7_Global_Hardness_ev	3.237
PM7_Global_Softness_ev	0.3089280197713933
PM7_Chemical_Potential_ev	-4.698
PM7_Electronigativity_ev	4.698
PM7_Back_Donation_Energy_ev	-0.80925
PM7_Electrophilicity_ev	3.4092066728452273
OPENEYE_Name	anthracene-1,2,10-triol
SMILES	c1ccc2c(c1)cc3c(c2O)ccc(c3O)O
Canonical_SMILES	Oc1c2ccccc2cc2c1ccc(c2O)O
InChI	1/C14H10O3/c15-12-6-5-10-11(14(12)17)7-8-3-1-2-4-9(8)13(10)16/h1-7,15-17H
InChI_3D	1S/C14H10O3/c15-12-6-5-10-11(14(12)17)7-8-3-1-2-4-9(8)13(10)16/h1-7,15-17H
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17/rA:27nCCCCCCCCCCCCCCOOOHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3s7;d4s8;s5;d7s10;s6;s9d10;s11d12;s12;s13;s14;s1;s2;s3;s4;s5;s6;s7;s15;s16;s17;/rC:0,1.0056,0;;.8679,1.5134,0;.8679,-.4978,0;4.3422,-.5013,0;5.2158,.0003,0;2.6012,1.5123,0;1.7358,1.0056,0;1.7371,0,0;3.4738,-.0003,0;3.4735,1.0078,0;5.2154,1.0084,0;2.6038,-.4989,0;4.3415,1.5149,0;6.0817,1.5078,0;2.6028,-1.4989,0;4.3398,2.5149,0;-.4337,1.2543,0;-.4327,-.2506,0;.8679,2.0134,0;.8677,-.9978,0;4.3417,-1.0013,0;5.6486,-.2501,0;2.5999,2.0123,0;6.0821,2.0078,0;3.0356,-1.7493,0;3.9063,2.7641,0;
Duplicates	ChEBI37504
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037500-0000037749/ChEBI37504.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037500-0000037749/ChEBI37504.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037500-0000037749/ChEBI37504.sdf