CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38994 (12582)

Formula C₁₅H₁₀O₂

MW 222.24

InChIKey CCFAKBRKTKVJPO-WYUMXYHSNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 17

Number_Rings 3

Number_Bonds 29

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.07

logP 3.6912

PSA 37.3

MR 68.4133

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -19.4343

PM7_Total_Energy_ev -2567.43452

PM7_Electronic_Energy_ev -15735.67171

PM7_Dipole_Debye 2.15543

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.329

PM7_LUMO_Energy_ev -1.676

PM7_COSMO_Area_square_ang 240.05

PM7_COSMO_Volue_cubic_ang 257.7

PM7_Electron_Affinity_ev 1.676

PM7_Ionization_Energy_ev 8.329

PM7_Energy_Gap_ev 6.653

PM7_Global_Hardness_ev 3.3265

PM7_Global_Softness_ev 0.3006162633398467

PM7_Chemical_Potential_ev -5.0025

PM7_Electronigativity_ev 5.0025

PM7_Back_Donation_Energy_ev -0.831625

PM7_Electrophilicity_ev 3.761461934465655

OPENEYE_Name anthracene-1-carboxylic acid

SMILES c1ccc2cc3c(cccc3C(=O)O)cc2c1

Canonical_SMILES OC(=O)c1cccc2c1cc1ccccc1c2

InChI 1/C15H10O2/c16-15(17)13-7-3-6-12-8-10-4-1-2-5-11(10)9-14(12)13/h1-9H,(H,16,17)/f/h16H

InChI_3D 1S/C15H10O2/c16-15(17)13-7-3-6-12-8-10-4-1-2-5-11(10)9-14(12)13/h1-9H,(H,16,17)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,14,13,15,16,17/E:(16,17)/F:1,2,3,4,5,6,7,8,9,10,11,12,14,13,15,17,16/rA:27nCCCCCCCCCCCCCCCOOHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;;;d4s8;d5s9s10;s6d8;d9s12;d7s13;s14;d15;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;/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;5.2049,3.0164,0;3.4729,3.0134,0;-.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;3.472,3.5134,0;

Duplicates ChEBI38994

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38994.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38994.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38994.sdf

Formula	C₁₅H₁₀O₂
MW	222.24
InChIKey	CCFAKBRKTKVJPO-WYUMXYHSNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	17
Number_Rings	3
Number_Bonds	29
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.07
logP	3.6912
PSA	37.3
MR	68.4133
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-19.4343
PM7_Total_Energy_ev	-2567.43452
PM7_Electronic_Energy_ev	-15735.67171
PM7_Dipole_Debye	2.15543
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.329
PM7_LUMO_Energy_ev	-1.676
PM7_COSMO_Area_square_ang	240.05
PM7_COSMO_Volue_cubic_ang	257.7
PM7_Electron_Affinity_ev	1.676
PM7_Ionization_Energy_ev	8.329
PM7_Energy_Gap_ev	6.653
PM7_Global_Hardness_ev	3.3265
PM7_Global_Softness_ev	0.3006162633398467
PM7_Chemical_Potential_ev	-5.0025
PM7_Electronigativity_ev	5.0025
PM7_Back_Donation_Energy_ev	-0.831625
PM7_Electrophilicity_ev	3.761461934465655
OPENEYE_Name	anthracene-1-carboxylic acid
SMILES	c1ccc2cc3c(cccc3C(=O)O)cc2c1
Canonical_SMILES	OC(=O)c1cccc2c1cc1ccccc1c2
InChI	1/C15H10O2/c16-15(17)13-7-3-6-12-8-10-4-1-2-5-11(10)9-14(12)13/h1-9H,(H,16,17)/f/h16H
InChI_3D	1S/C15H10O2/c16-15(17)13-7-3-6-12-8-10-4-1-2-5-11(10)9-14(12)13/h1-9H,(H,16,17)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,14,13,15,16,17/E:(16,17)/F:1,2,3,4,5,6,7,8,9,10,11,12,14,13,15,17,16/rA:27nCCCCCCCCCCCCCCCOOHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;;;d4s8;d5s9s10;s6d8;d9s12;d7s13;s14;d15;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;/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;5.2049,3.0164,0;3.4729,3.0134,0;-.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;3.472,3.5134,0;
Duplicates	ChEBI38994
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38994.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38994.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38994.sdf