CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28851 (8447)

Formula C₁₄H₁₀

MW 178.23

InChIKey YNPNZTXNASCQKK-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 58.93552

PM7_Total_Energy_ev -1853.95755

PM7_Electronic_Energy_ev -11142.53177

PM7_Dipole_Debye 0.00442

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -8.608

PM7_LUMO_Energy_ev -0.842

PM7_COSMO_Area_square_ang 209.21

PM7_COSMO_Volue_cubic_ang 222.35

PM7_Electron_Affinity_ev 0.842

PM7_Ionization_Energy_ev 8.608

PM7_Energy_Gap_ev 7.766

PM7_Global_Hardness_ev 3.883

PM7_Global_Softness_ev 0.25753283543651817

PM7_Chemical_Potential_ev -4.725

PM7_Electronigativity_ev 4.725

PM7_Back_Donation_Energy_ev -0.97075

PM7_Electrophilicity_ev 2.8747907545712077

OPENEYE_Name phenanthrene

SMILES c1ccc2c(c1)ccc3c2cccc3

Canonical_SMILES c1ccc2c(c1)c1ccccc1cc2

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

InChI_3D 1S/C14H10/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)13/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;d2;s1;s2;s3;s4;;d9;d5s9;d6s10;d7s11;d8s12s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;/rC:;5.0414,-.0275,0;.4981,-.8737,0;4.5328,-.9029,0;.5098,.866,0;4.5383,.8534,0;1.5058,-.8814,0;3.5212,-.8973,0;2.0203,1.7335,0;3.0288,1.7326,0;1.5098,.8605,0;3.5288,.8513,0;2.0078,-.0133,0;3.0202,-.024,0;-.5,.0035,0;5.5414,-.0294,0;.2453,-1.3051,0;4.781,-1.3369,0;.2628,1.3007,0;4.7889,1.2861,0;1.754,-1.3155,0;3.2694,-1.3293,0;1.7717,2.1673,0;3.2806,2.1646,0;

Duplicates ChEBI28851

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28851.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28851.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28851.sdf

Formula	C₁₄H₁₀
MW	178.23
InChIKey	YNPNZTXNASCQKK-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	58.93552
PM7_Total_Energy_ev	-1853.95755
PM7_Electronic_Energy_ev	-11142.53177
PM7_Dipole_Debye	0.00442
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-8.608
PM7_LUMO_Energy_ev	-0.842
PM7_COSMO_Area_square_ang	209.21
PM7_COSMO_Volue_cubic_ang	222.35
PM7_Electron_Affinity_ev	0.842
PM7_Ionization_Energy_ev	8.608
PM7_Energy_Gap_ev	7.766
PM7_Global_Hardness_ev	3.883
PM7_Global_Softness_ev	0.25753283543651817
PM7_Chemical_Potential_ev	-4.725
PM7_Electronigativity_ev	4.725
PM7_Back_Donation_Energy_ev	-0.97075
PM7_Electrophilicity_ev	2.8747907545712077
OPENEYE_Name	phenanthrene
SMILES	c1ccc2c(c1)ccc3c2cccc3
Canonical_SMILES	c1ccc2c(c1)c1ccccc1cc2
InChI	1/C14H10/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)13/h1-10H
InChI_3D	1S/C14H10/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)13/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;d2;s1;s2;s3;s4;;d9;d5s9;d6s10;d7s11;d8s12s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;/rC:;5.0414,-.0275,0;.4981,-.8737,0;4.5328,-.9029,0;.5098,.866,0;4.5383,.8534,0;1.5058,-.8814,0;3.5212,-.8973,0;2.0203,1.7335,0;3.0288,1.7326,0;1.5098,.8605,0;3.5288,.8513,0;2.0078,-.0133,0;3.0202,-.024,0;-.5,.0035,0;5.5414,-.0294,0;.2453,-1.3051,0;4.781,-1.3369,0;.2628,1.3007,0;4.7889,1.2861,0;1.754,-1.3155,0;3.2694,-1.3293,0;1.7717,2.1673,0;3.2806,2.1646,0;
Duplicates	ChEBI28851
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28851.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28851.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28851.sdf