CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI37472 (12081)

Formula C₁₄H₁₂O₂

MW 212.25

InChIKey FZOALBNXOKAOEW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 16

Number_Rings 3

Number_Bonds 30

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 2

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.02

logP 2.2609

PSA 40.46

MR 64.0216

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -27.33251

PM7_Total_Energy_ev -2471.33465

PM7_Electronic_Energy_ev -15400.74153

PM7_Dipole_Debye 1.03537

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.642

PM7_LUMO_Energy_ev -1.098

PM7_COSMO_Area_square_ang 232.02

PM7_COSMO_Volue_cubic_ang 250.8

PM7_Electron_Affinity_ev 1.098

PM7_Ionization_Energy_ev 8.642

PM7_Energy_Gap_ev 7.544

PM7_Global_Hardness_ev 3.772

PM7_Global_Softness_ev 0.2651113467656416

PM7_Chemical_Potential_ev -4.87

PM7_Electronigativity_ev 4.87

PM7_Back_Donation_Energy_ev -0.943

PM7_Electrophilicity_ev 3.143809650053022

OPENEYE_Name (1~{S},2~{S})-1,2-dihydrophenanthrene-1,2-diol

SMILES c1ccc2c(c1)ccc3c2C=CC(C3O)O

Canonical_SMILES O[C@H]1C=Cc2c([C@@H]1O)ccc1c2cccc1

InChI 1/C14H12O2/c15-13-8-7-11-10-4-2-1-3-9(10)5-6-12(11)14(13)16/h1-8,13-16H

InChI_3D 1S/C14H12O2/c15-13-8-7-11-10-4-2-1-3-9(10)5-6-12(11)14(13)16/h1-8,13-16H/t13-,14-/m0/s1

AuxInfo 1/0/N:1,2,3,4,5,6,11,12,7,8,9,10,14,13,16,15/rA:28cCCCCCCCCCCCCCCOOHHHHHHHHHHHH/rB:d1;s1;s2;;d5;d3s5;d4s7;s8;s6d9;s9;d11;s10;s12s13;s13;s14;s1;s2;s3;s4;s5;s6;s11;s12;s13;s14;s15;s16;/rC:;.4981,-.8737,0;.5098,.866,0;1.5058,-.8814,0;2.0203,1.7335,0;3.0288,1.7326,0;1.5098,.8605,0;2.0078,-.0133,0;3.0202,-.024,0;3.5288,.8513,0;3.5212,-.8973,0;4.5328,-.9029,0;4.5383,.8534,0;5.0414,-.0275,0;4.3648,1.8382,0;6.3865,1.092,0;-.5,.0035,0;.2453,-1.3051,0;.2628,1.3007,0;1.754,-1.3155,0;1.7717,2.1673,0;3.2806,2.1646,0;3.2694,-1.3293,0;4.781,-1.3369,0;5.0086,1.0233,0;5.4233,-.3502,0;4.7479,2.1596,0;6.8557,.9191,0;

Duplicates ChEBI37472;ChEBI37473;ChEBI37475_s0;ChEBI37476;ChEBI37477

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37472.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37472.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37472.sdf

Formula	C₁₄H₁₂O₂
MW	212.25
InChIKey	FZOALBNXOKAOEW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	16
Number_Rings	3
Number_Bonds	30
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	2
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.02
logP	2.2609
PSA	40.46
MR	64.0216
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-27.33251
PM7_Total_Energy_ev	-2471.33465
PM7_Electronic_Energy_ev	-15400.74153
PM7_Dipole_Debye	1.03537
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.642
PM7_LUMO_Energy_ev	-1.098
PM7_COSMO_Area_square_ang	232.02
PM7_COSMO_Volue_cubic_ang	250.8
PM7_Electron_Affinity_ev	1.098
PM7_Ionization_Energy_ev	8.642
PM7_Energy_Gap_ev	7.544
PM7_Global_Hardness_ev	3.772
PM7_Global_Softness_ev	0.2651113467656416
PM7_Chemical_Potential_ev	-4.87
PM7_Electronigativity_ev	4.87
PM7_Back_Donation_Energy_ev	-0.943
PM7_Electrophilicity_ev	3.143809650053022
OPENEYE_Name	(1~{S},2~{S})-1,2-dihydrophenanthrene-1,2-diol
SMILES	c1ccc2c(c1)ccc3c2C=CC(C3O)O
Canonical_SMILES	O[C@H]1C=Cc2c([C@@H]1O)ccc1c2cccc1
InChI	1/C14H12O2/c15-13-8-7-11-10-4-2-1-3-9(10)5-6-12(11)14(13)16/h1-8,13-16H
InChI_3D	1S/C14H12O2/c15-13-8-7-11-10-4-2-1-3-9(10)5-6-12(11)14(13)16/h1-8,13-16H/t13-,14-/m0/s1
AuxInfo	1/0/N:1,2,3,4,5,6,11,12,7,8,9,10,14,13,16,15/rA:28cCCCCCCCCCCCCCCOOHHHHHHHHHHHH/rB:d1;s1;s2;;d5;d3s5;d4s7;s8;s6d9;s9;d11;s10;s12s13;s13;s14;s1;s2;s3;s4;s5;s6;s11;s12;s13;s14;s15;s16;/rC:;.4981,-.8737,0;.5098,.866,0;1.5058,-.8814,0;2.0203,1.7335,0;3.0288,1.7326,0;1.5098,.8605,0;2.0078,-.0133,0;3.0202,-.024,0;3.5288,.8513,0;3.5212,-.8973,0;4.5328,-.9029,0;4.5383,.8534,0;5.0414,-.0275,0;4.3648,1.8382,0;6.3865,1.092,0;-.5,.0035,0;.2453,-1.3051,0;.2628,1.3007,0;1.754,-1.3155,0;1.7717,2.1673,0;3.2806,2.1646,0;3.2694,-1.3293,0;4.781,-1.3369,0;5.0086,1.0233,0;5.4233,-.3502,0;4.7479,2.1596,0;6.8557,.9191,0;
Duplicates	ChEBI37472;ChEBI37473;ChEBI37475_s0;ChEBI37476;ChEBI37477
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37472.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37472.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37472.sdf