CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI37454 (12073)

Formula C₁₄H₈O₂

MW 208.22

InChIKey YYVYAPXYZVYDHN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 16

Number_Rings 3

Number_Bonds 26

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.72

logP 2.7326

PSA 34.14

MR 60.539

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -3.62838

PM7_Total_Energy_ev -2417.01661

PM7_Electronic_Energy_ev -14226.78087

PM7_Dipole_Debye 5.52604

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -9.626

PM7_LUMO_Energy_ev -1.654

PM7_COSMO_Area_square_ang 221.86

PM7_COSMO_Volue_cubic_ang 237.67

PM7_Electron_Affinity_ev 1.654

PM7_Ionization_Energy_ev 9.626

PM7_Energy_Gap_ev 7.972

PM7_Global_Hardness_ev 3.986

PM7_Global_Softness_ev 0.2508780732563974

PM7_Chemical_Potential_ev -5.64

PM7_Electronigativity_ev 5.64

PM7_Back_Donation_Energy_ev -0.9965

PM7_Electrophilicity_ev 3.990165579528349

OPENEYE_Name phenanthrene-9,10-dione

SMILES c1ccc2c(c1)-c3ccccc3C(=O)C2=O

Canonical_SMILES O=C1C(=O)c2ccccc2c2c1cccc2

InChI 1/C14H8O2/c15-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(13)16/h1-8H

InChI_3D 1S/C14H8O2/c15-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(13)16/h1-8H

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/rA:24nCCCCCCCCCCCCCCOOHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6s9;d7s9;d8s10;s11;s12s13;d13;d14;s1;s2;s3;s4;s5;s6;s7;s8;/rC:.4981,-.8737,0;4.5328,-.9029,0;;5.0414,-.0275,0;1.5058,-.8814,0;3.5212,-.8973,0;.5098,.866,0;4.5383,.8534,0;2.0078,-.0133,0;3.0202,-.024,0;1.5098,.8605,0;3.5288,.8513,0;2.0203,1.7335,0;3.0288,1.7326,0;1.5231,2.6011,0;3.5324,2.5965,0;.2453,-1.3051,0;4.781,-1.3369,0;-.5,.0035,0;5.5414,-.0294,0;1.754,-1.3155,0;3.2694,-1.3293,0;.2628,1.3007,0;4.7889,1.2861,0;

Duplicates ChEBI37454

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37454.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37454.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37454.sdf

Formula	C₁₄H₈O₂
MW	208.22
InChIKey	YYVYAPXYZVYDHN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	16
Number_Rings	3
Number_Bonds	26
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.72
logP	2.7326
PSA	34.14
MR	60.539
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-3.62838
PM7_Total_Energy_ev	-2417.01661
PM7_Electronic_Energy_ev	-14226.78087
PM7_Dipole_Debye	5.52604
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-9.626
PM7_LUMO_Energy_ev	-1.654
PM7_COSMO_Area_square_ang	221.86
PM7_COSMO_Volue_cubic_ang	237.67
PM7_Electron_Affinity_ev	1.654
PM7_Ionization_Energy_ev	9.626
PM7_Energy_Gap_ev	7.972
PM7_Global_Hardness_ev	3.986
PM7_Global_Softness_ev	0.2508780732563974
PM7_Chemical_Potential_ev	-5.64
PM7_Electronigativity_ev	5.64
PM7_Back_Donation_Energy_ev	-0.9965
PM7_Electrophilicity_ev	3.990165579528349
OPENEYE_Name	phenanthrene-9,10-dione
SMILES	c1ccc2c(c1)-c3ccccc3C(=O)C2=O
Canonical_SMILES	O=C1C(=O)c2ccccc2c2c1cccc2
InChI	1/C14H8O2/c15-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(13)16/h1-8H
InChI_3D	1S/C14H8O2/c15-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(13)16/h1-8H
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/rA:24nCCCCCCCCCCCCCCOOHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6s9;d7s9;d8s10;s11;s12s13;d13;d14;s1;s2;s3;s4;s5;s6;s7;s8;/rC:.4981,-.8737,0;4.5328,-.9029,0;;5.0414,-.0275,0;1.5058,-.8814,0;3.5212,-.8973,0;.5098,.866,0;4.5383,.8534,0;2.0078,-.0133,0;3.0202,-.024,0;1.5098,.8605,0;3.5288,.8513,0;2.0203,1.7335,0;3.0288,1.7326,0;1.5231,2.6011,0;3.5324,2.5965,0;.2453,-1.3051,0;4.781,-1.3369,0;-.5,.0035,0;5.5414,-.0294,0;1.754,-1.3155,0;3.2694,-1.3293,0;.2628,1.3007,0;4.7889,1.2861,0;
Duplicates	ChEBI37454
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37454.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37454.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37454.sdf