CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI37091 (12008)

Formula C₁₄H₁₀O

MW 194.23

InChIKey BQBWUVWMUXGILF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 15

Number_Rings 3

Number_Bonds 27

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 3.18

logP 3.6986

PSA 20.23

MR 63.477

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 20.62115

PM7_Total_Energy_ev -2149.12846

PM7_Electronic_Energy_ev -12683.17203

PM7_Dipole_Debye 0.83949

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.134

PM7_LUMO_Energy_ev -1.426

PM7_COSMO_Area_square_ang 220.73

PM7_COSMO_Volue_cubic_ang 233.35

PM7_Electron_Affinity_ev 1.426

PM7_Ionization_Energy_ev 8.134

PM7_Energy_Gap_ev 6.708

PM7_Global_Hardness_ev 3.354

PM7_Global_Softness_ev 0.2981514609421586

PM7_Chemical_Potential_ev -4.78

PM7_Electronigativity_ev 4.78

PM7_Back_Donation_Energy_ev -0.8385

PM7_Electrophilicity_ev 3.4061419200954086

OPENEYE_Name anthracen-2-ol

SMILES c1ccc2cc3cc(ccc3cc2c1)O

Canonical_SMILES Oc1ccc2c(c1)cc1c(c2)cccc1

InChI 1/C14H10O/c15-14-6-5-12-7-10-3-1-2-4-11(10)8-13(12)9-14/h1-9,15H

InChI_3D 1S/C14H10O/c15-14-6-5-12-7-10-3-1-2-4-11(10)8-13(12)9-14/h1-9,15H

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15/rA:25nCCCCCCCCCCCCCCOHHHHHHHHHH/rB:d1;s1;s2;;d5;;;;d3s7;d4s8s10;s5d7;d8s9s12;s6d9;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;/rC:;0,1.0056,0;.8679,-.4978,0;.8679,1.5134,0;4.3422,-.5013,0;5.2158,.0003,0;2.6038,-.4989,0;2.6012,1.5123,0;4.3415,1.5149,0;1.7371,0,0;1.7358,1.0056,0;3.4738,-.0003,0;3.4735,1.0078,0;5.2154,1.0084,0;6.0817,1.5078,0;-.4327,-.2506,0;-.4337,1.2543,0;.8677,-.9978,0;.8679,2.0134,0;4.3417,-1.0013,0;5.6486,-.2501,0;2.6033,-.9989,0;2.5999,2.0123,0;4.3406,2.0149,0;6.0821,2.0078,0;

Duplicates ChEBI37091

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037000-0000037249/ChEBI37091.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037000-0000037249/ChEBI37091.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037000-0000037249/ChEBI37091.sdf

Formula	C₁₄H₁₀O
MW	194.23
InChIKey	BQBWUVWMUXGILF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	15
Number_Rings	3
Number_Bonds	27
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	3.18
logP	3.6986
PSA	20.23
MR	63.477
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	20.62115
PM7_Total_Energy_ev	-2149.12846
PM7_Electronic_Energy_ev	-12683.17203
PM7_Dipole_Debye	0.83949
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.134
PM7_LUMO_Energy_ev	-1.426
PM7_COSMO_Area_square_ang	220.73
PM7_COSMO_Volue_cubic_ang	233.35
PM7_Electron_Affinity_ev	1.426
PM7_Ionization_Energy_ev	8.134
PM7_Energy_Gap_ev	6.708
PM7_Global_Hardness_ev	3.354
PM7_Global_Softness_ev	0.2981514609421586
PM7_Chemical_Potential_ev	-4.78
PM7_Electronigativity_ev	4.78
PM7_Back_Donation_Energy_ev	-0.8385
PM7_Electrophilicity_ev	3.4061419200954086
OPENEYE_Name	anthracen-2-ol
SMILES	c1ccc2cc3cc(ccc3cc2c1)O
Canonical_SMILES	Oc1ccc2c(c1)cc1c(c2)cccc1
InChI	1/C14H10O/c15-14-6-5-12-7-10-3-1-2-4-11(10)8-13(12)9-14/h1-9,15H
InChI_3D	1S/C14H10O/c15-14-6-5-12-7-10-3-1-2-4-11(10)8-13(12)9-14/h1-9,15H
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15/rA:25nCCCCCCCCCCCCCCOHHHHHHHHHH/rB:d1;s1;s2;;d5;;;;d3s7;d4s8s10;s5d7;d8s9s12;s6d9;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;/rC:;0,1.0056,0;.8679,-.4978,0;.8679,1.5134,0;4.3422,-.5013,0;5.2158,.0003,0;2.6038,-.4989,0;2.6012,1.5123,0;4.3415,1.5149,0;1.7371,0,0;1.7358,1.0056,0;3.4738,-.0003,0;3.4735,1.0078,0;5.2154,1.0084,0;6.0817,1.5078,0;-.4327,-.2506,0;-.4337,1.2543,0;.8677,-.9978,0;.8679,2.0134,0;4.3417,-1.0013,0;5.6486,-.2501,0;2.6033,-.9989,0;2.5999,2.0123,0;4.3406,2.0149,0;6.0821,2.0078,0;
Duplicates	ChEBI37091
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037000-0000037249/ChEBI37091.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037000-0000037249/ChEBI37091.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037000-0000037249/ChEBI37091.sdf