CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI37090 (12007)

Formula C₁₄H₁₀O

MW 194.23

InChIKey MUVQKFGNPGZBII-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 21.01203

PM7_Total_Energy_ev -2149.10739

PM7_Electronic_Energy_ev -12810.51494

PM7_Dipole_Debye 0.7952

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.003

PM7_LUMO_Energy_ev -1.309

PM7_COSMO_Area_square_ang 220.03

PM7_COSMO_Volue_cubic_ang 233.29

PM7_Electron_Affinity_ev 1.309

PM7_Ionization_Energy_ev 8.003

PM7_Energy_Gap_ev 6.694

PM7_Global_Hardness_ev 3.347

PM7_Global_Softness_ev 0.2987750224081267

PM7_Chemical_Potential_ev -4.656

PM7_Electronigativity_ev 4.656

PM7_Back_Donation_Energy_ev -0.83675

PM7_Electrophilicity_ev 3.23847266208545

OPENEYE_Name anthracen-1-ol

SMILES c1ccc2cc3c(cccc3O)cc2c1

Canonical_SMILES Oc1cccc2c1cc1ccccc1c2

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

InChI_3D 1S/C14H10O/c15-14-7-3-6-12-8-10-4-1-2-5-11(10)9-13(12)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;d3;s3;;;d4s8;d5s9s10;s6d8;d9s12;d7s13;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;/rC:;0,1.0056,0;5.2158,.0003,0;.8679,-.4978,0;.8679,1.5134,0;4.3422,-.5013,0;5.2154,1.0084,0;2.6038,-.4989,0;2.6012,1.5123,0;1.7371,0,0;1.7358,1.0056,0;3.4738,-.0003,0;3.4735,1.0078,0;4.3415,1.5149,0;4.3398,2.5149,0;-.4327,-.2506,0;-.4337,1.2543,0;5.6486,-.2501,0;.8677,-.9978,0;.8679,2.0134,0;4.3417,-1.0013,0;5.6486,1.2581,0;2.6033,-.9989,0;2.5999,2.0123,0;3.9063,2.7641,0;

Duplicates ChEBI37090

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037000-0000037249/ChEBI37090.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037000-0000037249/ChEBI37090.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037000-0000037249/ChEBI37090.sdf

Formula	C₁₄H₁₀O
MW	194.23
InChIKey	MUVQKFGNPGZBII-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	21.01203
PM7_Total_Energy_ev	-2149.10739
PM7_Electronic_Energy_ev	-12810.51494
PM7_Dipole_Debye	0.7952
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.003
PM7_LUMO_Energy_ev	-1.309
PM7_COSMO_Area_square_ang	220.03
PM7_COSMO_Volue_cubic_ang	233.29
PM7_Electron_Affinity_ev	1.309
PM7_Ionization_Energy_ev	8.003
PM7_Energy_Gap_ev	6.694
PM7_Global_Hardness_ev	3.347
PM7_Global_Softness_ev	0.2987750224081267
PM7_Chemical_Potential_ev	-4.656
PM7_Electronigativity_ev	4.656
PM7_Back_Donation_Energy_ev	-0.83675
PM7_Electrophilicity_ev	3.23847266208545
OPENEYE_Name	anthracen-1-ol
SMILES	c1ccc2cc3c(cccc3O)cc2c1
Canonical_SMILES	Oc1cccc2c1cc1ccccc1c2
InChI	1/C14H10O/c15-14-7-3-6-12-8-10-4-1-2-5-11(10)9-13(12)14/h1-9,15H
InChI_3D	1S/C14H10O/c15-14-7-3-6-12-8-10-4-1-2-5-11(10)9-13(12)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;d3;s3;;;d4s8;d5s9s10;s6d8;d9s12;d7s13;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;/rC:;0,1.0056,0;5.2158,.0003,0;.8679,-.4978,0;.8679,1.5134,0;4.3422,-.5013,0;5.2154,1.0084,0;2.6038,-.4989,0;2.6012,1.5123,0;1.7371,0,0;1.7358,1.0056,0;3.4738,-.0003,0;3.4735,1.0078,0;4.3415,1.5149,0;4.3398,2.5149,0;-.4327,-.2506,0;-.4337,1.2543,0;5.6486,-.2501,0;.8677,-.9978,0;.8679,2.0134,0;4.3417,-1.0013,0;5.6486,1.2581,0;2.6033,-.9989,0;2.5999,2.0123,0;3.9063,2.7641,0;
Duplicates	ChEBI37090
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037000-0000037249/ChEBI37090.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037000-0000037249/ChEBI37090.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037000-0000037249/ChEBI37090.sdf