CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI40753 (12942)

Formula C₁₄H₁₀O

MW 194.23

InChIKey AUKRYONWZHRJRE-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 23.10459

PM7_Total_Energy_ev -2149.01156

PM7_Electronic_Energy_ev -12918.33326

PM7_Dipole_Debye 1.26766

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.939

PM7_LUMO_Energy_ev -1.316

PM7_COSMO_Area_square_ang 218.52

PM7_COSMO_Volue_cubic_ang 232.39

PM7_Electron_Affinity_ev 1.316

PM7_Ionization_Energy_ev 7.939

PM7_Energy_Gap_ev 6.623

PM7_Global_Hardness_ev 3.3115

PM7_Global_Softness_ev 0.3019779556092405

PM7_Chemical_Potential_ev -4.6275

PM7_Electronigativity_ev 4.6275

PM7_Back_Donation_Energy_ev -0.827875

PM7_Electrophilicity_ev 3.2332411671447985

OPENEYE_Name anthracen-9-ol

SMILES c1ccc2c(c1)cc3ccccc3c2O

Canonical_SMILES Oc1c2ccccc2cc2c1cccc2

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

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

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)/rA:25nCCCCCCCCCCCCCCOHHHHHHHHHH/rB:;d1;s2;s1;d2;s3;d4;;d5s9;s6d9;d7s10;s8s11;s12d13;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;/rC:;5.2158,.0003,0;0,1.0056,0;5.2154,1.0084,0;.8679,-.4978,0;4.3422,-.5013,0;.8679,1.5134,0;4.3415,1.5149,0;2.6038,-.4989,0;1.7371,0,0;3.4738,-.0003,0;1.7358,1.0056,0;3.4735,1.0078,0;2.6012,1.5123,0;2.5985,2.5123,0;-.4327,-.2506,0;5.6486,-.2501,0;-.4337,1.2543,0;5.6486,1.2581,0;.8677,-.9978,0;4.3417,-1.0013,0;.8679,2.0134,0;4.3406,2.0149,0;2.6033,-.9989,0;2.1649,2.7611,0;

Duplicates ChEBI40753

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000040750-0000040999/ChEBI40753.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000040750-0000040999/ChEBI40753.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000040750-0000040999/ChEBI40753.sdf

Formula	C₁₄H₁₀O
MW	194.23
InChIKey	AUKRYONWZHRJRE-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	23.10459
PM7_Total_Energy_ev	-2149.01156
PM7_Electronic_Energy_ev	-12918.33326
PM7_Dipole_Debye	1.26766
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.939
PM7_LUMO_Energy_ev	-1.316
PM7_COSMO_Area_square_ang	218.52
PM7_COSMO_Volue_cubic_ang	232.39
PM7_Electron_Affinity_ev	1.316
PM7_Ionization_Energy_ev	7.939
PM7_Energy_Gap_ev	6.623
PM7_Global_Hardness_ev	3.3115
PM7_Global_Softness_ev	0.3019779556092405
PM7_Chemical_Potential_ev	-4.6275
PM7_Electronigativity_ev	4.6275
PM7_Back_Donation_Energy_ev	-0.827875
PM7_Electrophilicity_ev	3.2332411671447985
OPENEYE_Name	anthracen-9-ol
SMILES	c1ccc2c(c1)cc3ccccc3c2O
Canonical_SMILES	Oc1c2ccccc2cc2c1cccc2
InChI	1/C14H10O/c15-14-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)14/h1-9,15H
InChI_3D	1S/C14H10O/c15-14-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)14/h1-9,15H
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)/rA:25nCCCCCCCCCCCCCCOHHHHHHHHHH/rB:;d1;s2;s1;d2;s3;d4;;d5s9;s6d9;d7s10;s8s11;s12d13;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;/rC:;5.2158,.0003,0;0,1.0056,0;5.2154,1.0084,0;.8679,-.4978,0;4.3422,-.5013,0;.8679,1.5134,0;4.3415,1.5149,0;2.6038,-.4989,0;1.7371,0,0;3.4738,-.0003,0;1.7358,1.0056,0;3.4735,1.0078,0;2.6012,1.5123,0;2.5985,2.5123,0;-.4327,-.2506,0;5.6486,-.2501,0;-.4337,1.2543,0;5.6486,1.2581,0;.8677,-.9978,0;4.3417,-1.0013,0;.8679,2.0134,0;4.3406,2.0149,0;2.6033,-.9989,0;2.1649,2.7611,0;
Duplicates	ChEBI40753
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000040750-0000040999/ChEBI40753.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000040750-0000040999/ChEBI40753.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000040750-0000040999/ChEBI40753.sdf