CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI35297 (11502)

Formula C₁₄H₁₀

MW 178.23

InChIKey MWPLVEDNUUSJAV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 14

Number_Rings 3

Number_Bonds 26

Rotat_Bonds 0

Unbranched_Chain 0

Chiral_Centers 0

ONatoms 0

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 0

Lipinski_Violations 0

XLogP3 0

XLogP 4.85

logP 3.993

PSA 0

MR 61.454

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 65.44977

PM7_Total_Energy_ev -1853.686

PM7_Electronic_Energy_ev -11053.84772

PM7_Dipole_Debye 0.00047

PM7_Point_Group D2h

PM7_HOMO_Energy_ev -8.099

PM7_LUMO_Energy_ev -1.354

PM7_COSMO_Area_square_ang 211.12

PM7_COSMO_Volue_cubic_ang 222.48

PM7_Electron_Affinity_ev 1.354

PM7_Ionization_Energy_ev 8.099

PM7_Energy_Gap_ev 6.745

PM7_Global_Hardness_ev 3.3725

PM7_Global_Softness_ev 0.2965159377316531

PM7_Chemical_Potential_ev -4.7265

PM7_Electronigativity_ev 4.7265

PM7_Back_Donation_Energy_ev -0.843125

PM7_Electrophilicity_ev 3.3120537064492215

OPENEYE_Name anthracene

SMILES c1ccc2cc3ccccc3cc2c1

Canonical_SMILES c1ccc2c(c1)cc1c(c2)cccc1

InChI 1/C14H10/c1-2-6-12-10-14-8-4-3-7-13(14)9-11(12)5-1/h1-10H

InChI_3D 1S/C14H10/c1-2-6-12-10-14-8-4-3-7-13(14)9-11(12)5-1/h1-10H

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12,13,14)/rA:24nCCCCCCCCCCCCCCHHHHHHHHHH/rB:d1;;s3;s1;s2;d3;d4;;;d5s9;d6s10s11;s7d9;s8d10s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;/rC:;0,1.0056,0;5.2158,.0003,0;5.2154,1.0084,0;.8679,-.4978,0;.8679,1.5134,0;4.3422,-.5013,0;4.3415,1.5149,0;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;-.4327,-.2506,0;-.4337,1.2543,0;5.6486,-.2501,0;5.6486,1.2581,0;.8677,-.9978,0;.8679,2.0134,0;4.3417,-1.0013,0;4.3406,2.0149,0;2.6033,-.9989,0;2.5999,2.0123,0;

Duplicates ChEBI35297;ChEBI35298

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035250-0000035499/ChEBI35297.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035250-0000035499/ChEBI35297.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035250-0000035499/ChEBI35297.sdf

Formula	C₁₄H₁₀
MW	178.23
InChIKey	MWPLVEDNUUSJAV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	14
Number_Rings	3
Number_Bonds	26
Rotat_Bonds	0
Unbranched_Chain	0
Chiral_Centers	0
ONatoms	0
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	0
Lipinski_Violations	0
XLogP3	0
XLogP	4.85
logP	3.993
PSA	0
MR	61.454
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	65.44977
PM7_Total_Energy_ev	-1853.686
PM7_Electronic_Energy_ev	-11053.84772
PM7_Dipole_Debye	0.00047
PM7_Point_Group	D2h
PM7_HOMO_Energy_ev	-8.099
PM7_LUMO_Energy_ev	-1.354
PM7_COSMO_Area_square_ang	211.12
PM7_COSMO_Volue_cubic_ang	222.48
PM7_Electron_Affinity_ev	1.354
PM7_Ionization_Energy_ev	8.099
PM7_Energy_Gap_ev	6.745
PM7_Global_Hardness_ev	3.3725
PM7_Global_Softness_ev	0.2965159377316531
PM7_Chemical_Potential_ev	-4.7265
PM7_Electronigativity_ev	4.7265
PM7_Back_Donation_Energy_ev	-0.843125
PM7_Electrophilicity_ev	3.3120537064492215
OPENEYE_Name	anthracene
SMILES	c1ccc2cc3ccccc3cc2c1
Canonical_SMILES	c1ccc2c(c1)cc1c(c2)cccc1
InChI	1/C14H10/c1-2-6-12-10-14-8-4-3-7-13(14)9-11(12)5-1/h1-10H
InChI_3D	1S/C14H10/c1-2-6-12-10-14-8-4-3-7-13(14)9-11(12)5-1/h1-10H
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12,13,14)/rA:24nCCCCCCCCCCCCCCHHHHHHHHHH/rB:d1;;s3;s1;s2;d3;d4;;;d5s9;d6s10s11;s7d9;s8d10s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;/rC:;0,1.0056,0;5.2158,.0003,0;5.2154,1.0084,0;.8679,-.4978,0;.8679,1.5134,0;4.3422,-.5013,0;4.3415,1.5149,0;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;-.4327,-.2506,0;-.4337,1.2543,0;5.6486,-.2501,0;5.6486,1.2581,0;.8677,-.9978,0;.8679,2.0134,0;4.3417,-1.0013,0;4.3406,2.0149,0;2.6033,-.9989,0;2.5999,2.0123,0;
Duplicates	ChEBI35297;ChEBI35298
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035250-0000035499/ChEBI35297.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035250-0000035499/ChEBI35297.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035250-0000035499/ChEBI35297.sdf