CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI20814 (7278)

Formula C₁₄H₁₀O₂

MW 210.23

InChIKey ODUSUXJNDWKJKH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 16

Number_Rings 3

Number_Bonds 28

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.51

logP 3.4042

PSA 40.46

MR 65.5

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -21.90833

PM7_Total_Energy_ev -2444.44556

PM7_Electronic_Energy_ev -14899.51774

PM7_Dipole_Debye 0.54107

PM7_Point_Group C2

PM7_HOMO_Energy_ev -8.407

PM7_LUMO_Energy_ev -0.953

PM7_COSMO_Area_square_ang 225.03

PM7_COSMO_Volue_cubic_ang 242.38

PM7_Electron_Affinity_ev 0.953

PM7_Ionization_Energy_ev 8.407

PM7_Energy_Gap_ev 7.454

PM7_Global_Hardness_ev 3.727

PM7_Global_Softness_ev 0.26831231553528306

PM7_Chemical_Potential_ev -4.68

PM7_Electronigativity_ev 4.68

PM7_Back_Donation_Energy_ev -0.93175

PM7_Electrophilicity_ev 2.938341829889992

OPENEYE_Name phenanthrene-9,10-diol

SMILES c1ccc2c(c1)c3ccccc3c(c2O)O

Canonical_SMILES Oc1c(O)c2ccccc2c2c1cccc2

InChI 1/C14H10O2/c15-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(13)16/h1-8,15-16H

InChI_3D 1S/C14H10O2/c15-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(13)16/h1-8,15-16H

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:26nCCCCCCCCCCCCCCOOHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6s9;d7s9;d8s10;s11;s12d13;s13;s14;s1;s2;s3;s4;s5;s6;s7;s8;s15;s16;/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;1.0231,2.6027,0;3.2843,3.0306,0;

Duplicates ChEBI20814

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020750-0000020999/ChEBI20814.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020750-0000020999/ChEBI20814.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020750-0000020999/ChEBI20814.sdf

Formula	C₁₄H₁₀O₂
MW	210.23
InChIKey	ODUSUXJNDWKJKH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	16
Number_Rings	3
Number_Bonds	28
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.51
logP	3.4042
PSA	40.46
MR	65.5
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-21.90833
PM7_Total_Energy_ev	-2444.44556
PM7_Electronic_Energy_ev	-14899.51774
PM7_Dipole_Debye	0.54107
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-8.407
PM7_LUMO_Energy_ev	-0.953
PM7_COSMO_Area_square_ang	225.03
PM7_COSMO_Volue_cubic_ang	242.38
PM7_Electron_Affinity_ev	0.953
PM7_Ionization_Energy_ev	8.407
PM7_Energy_Gap_ev	7.454
PM7_Global_Hardness_ev	3.727
PM7_Global_Softness_ev	0.26831231553528306
PM7_Chemical_Potential_ev	-4.68
PM7_Electronigativity_ev	4.68
PM7_Back_Donation_Energy_ev	-0.93175
PM7_Electrophilicity_ev	2.938341829889992
OPENEYE_Name	phenanthrene-9,10-diol
SMILES	c1ccc2c(c1)c3ccccc3c(c2O)O
Canonical_SMILES	Oc1c(O)c2ccccc2c2c1cccc2
InChI	1/C14H10O2/c15-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(13)16/h1-8,15-16H
InChI_3D	1S/C14H10O2/c15-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(13)16/h1-8,15-16H
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:26nCCCCCCCCCCCCCCOOHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6s9;d7s9;d8s10;s11;s12d13;s13;s14;s1;s2;s3;s4;s5;s6;s7;s8;s15;s16;/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;1.0231,2.6027,0;3.2843,3.0306,0;
Duplicates	ChEBI20814
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020750-0000020999/ChEBI20814.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020750-0000020999/ChEBI20814.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020750-0000020999/ChEBI20814.sdf