CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38995 (12583)

Formula C₁₅H₁₀O₂

MW 222.24

InChIKey RZRJYURCNBXIST-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 -21.43707

PM7_Total_Energy_ev -2567.53718

PM7_Electronic_Energy_ev -15417.70699

PM7_Dipole_Debye 2.45894

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.401

PM7_LUMO_Energy_ev -1.711

PM7_COSMO_Area_square_ang 242.79

PM7_COSMO_Volue_cubic_ang 259.24

PM7_Electron_Affinity_ev 1.711

PM7_Ionization_Energy_ev 8.401

PM7_Energy_Gap_ev 6.69

PM7_Global_Hardness_ev 3.345

PM7_Global_Softness_ev 0.29895366218236175

PM7_Chemical_Potential_ev -5.056

PM7_Electronigativity_ev 5.056

PM7_Back_Donation_Energy_ev -0.83625

PM7_Electrophilicity_ev 3.821096562032885

OPENEYE_Name anthracene-2-carboxylic acid

SMILES c1ccc2cc3cc(ccc3cc2c1)C(=O)O

Canonical_SMILES OC(=O)c1ccc2c(c1)cc1c(c2)cccc1

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

InChI_3D 1S/C15H10O2/c16-15(17)13-6-5-12-7-10-3-1-2-4-11(10)8-14(12)9-13/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;;d5;;;;d3s7;d4s8s10;s5d7;d8s9s12;s6d9;s14;d15;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;/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;6.9474,1.0073,0;6.0824,2.5078,0;-.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;6.5156,2.7576,0;

Duplicates ChEBI38995

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38995.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38995.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38995.sdf

Formula	C₁₅H₁₀O₂
MW	222.24
InChIKey	RZRJYURCNBXIST-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	-21.43707
PM7_Total_Energy_ev	-2567.53718
PM7_Electronic_Energy_ev	-15417.70699
PM7_Dipole_Debye	2.45894
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.401
PM7_LUMO_Energy_ev	-1.711
PM7_COSMO_Area_square_ang	242.79
PM7_COSMO_Volue_cubic_ang	259.24
PM7_Electron_Affinity_ev	1.711
PM7_Ionization_Energy_ev	8.401
PM7_Energy_Gap_ev	6.69
PM7_Global_Hardness_ev	3.345
PM7_Global_Softness_ev	0.29895366218236175
PM7_Chemical_Potential_ev	-5.056
PM7_Electronigativity_ev	5.056
PM7_Back_Donation_Energy_ev	-0.83625
PM7_Electrophilicity_ev	3.821096562032885
OPENEYE_Name	anthracene-2-carboxylic acid
SMILES	c1ccc2cc3cc(ccc3cc2c1)C(=O)O
Canonical_SMILES	OC(=O)c1ccc2c(c1)cc1c(c2)cccc1
InChI	1/C15H10O2/c16-15(17)13-6-5-12-7-10-3-1-2-4-11(10)8-14(12)9-13/h1-9H,(H,16,17)/f/h16H
InChI_3D	1S/C15H10O2/c16-15(17)13-6-5-12-7-10-3-1-2-4-11(10)8-14(12)9-13/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;;d5;;;;d3s7;d4s8s10;s5d7;d8s9s12;s6d9;s14;d15;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;/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;6.9474,1.0073,0;6.0824,2.5078,0;-.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;6.5156,2.7576,0;
Duplicates	ChEBI38995
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38995.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38995.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38995.sdf