CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI27066 (7553)

Formula C₁₄H₁₂O₂

MW 212.25

InChIKey MFXNBQWUTDDOKE-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 2.09

logP 2.434

PSA 40.46

MR 62.0196

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -40.00195

PM7_Total_Energy_ev -2471.86706

PM7_Electronic_Energy_ev -15664.1771

PM7_Dipole_Debye 3.33919

PM7_Point_Group C2

PM7_HOMO_Energy_ev -9.303

PM7_LUMO_Energy_ev -0.805

PM7_COSMO_Area_square_ang 229.94

PM7_COSMO_Volue_cubic_ang 252.37

PM7_Electron_Affinity_ev 0.805

PM7_Ionization_Energy_ev 9.303

PM7_Energy_Gap_ev 8.498

PM7_Global_Hardness_ev 4.249

PM7_Global_Softness_ev 0.2353494939985879

PM7_Chemical_Potential_ev -5.054

PM7_Electronigativity_ev 5.054

PM7_Back_Donation_Energy_ev -1.06225

PM7_Electrophilicity_ev 3.0057561779242175

OPENEYE_Name (9~{R},10~{R})-9,10-dihydrophenanthrene-9,10-diol

SMILES c1ccc2c(c1)-c3ccccc3C(C2O)O

Canonical_SMILES O[C@H]1[C@H](O)c2ccccc2c2c1cccc2

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

InChI_3D 1S/C14H12O2/c15-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(13)16/h1-8,13-16H/t13-,14-/m1/s1

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:28cCCCCCCCCCCCCCCOOHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6s9;d7s9;d8s10;s11;s12s13;s13;s14;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;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;1.082,2.0793,0;2.7303,3.4569,0;.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;2.1083,2.2257,0;3.4995,1.9011,0;.9971,2.572,0;3.1143,3.7772,0;

Duplicates ChEBI27066;ChEBI28951;ChEBI37469_s0;ChEBI37471

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027000-0000027249/ChEBI27066.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027000-0000027249/ChEBI27066.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027000-0000027249/ChEBI27066.sdf

Formula	C₁₄H₁₂O₂
MW	212.25
InChIKey	MFXNBQWUTDDOKE-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	2.09
logP	2.434
PSA	40.46
MR	62.0196
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-40.00195
PM7_Total_Energy_ev	-2471.86706
PM7_Electronic_Energy_ev	-15664.1771
PM7_Dipole_Debye	3.33919
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-9.303
PM7_LUMO_Energy_ev	-0.805
PM7_COSMO_Area_square_ang	229.94
PM7_COSMO_Volue_cubic_ang	252.37
PM7_Electron_Affinity_ev	0.805
PM7_Ionization_Energy_ev	9.303
PM7_Energy_Gap_ev	8.498
PM7_Global_Hardness_ev	4.249
PM7_Global_Softness_ev	0.2353494939985879
PM7_Chemical_Potential_ev	-5.054
PM7_Electronigativity_ev	5.054
PM7_Back_Donation_Energy_ev	-1.06225
PM7_Electrophilicity_ev	3.0057561779242175
OPENEYE_Name	(9~{R},10~{R})-9,10-dihydrophenanthrene-9,10-diol
SMILES	c1ccc2c(c1)-c3ccccc3C(C2O)O
Canonical_SMILES	O[C@H]1[C@H](O)c2ccccc2c2c1cccc2
InChI	1/C14H12O2/c15-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(13)16/h1-8,13-16H
InChI_3D	1S/C14H12O2/c15-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(13)16/h1-8,13-16H/t13-,14-/m1/s1
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:28cCCCCCCCCCCCCCCOOHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6s9;d7s9;d8s10;s11;s12s13;s13;s14;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;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;1.082,2.0793,0;2.7303,3.4569,0;.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;2.1083,2.2257,0;3.4995,1.9011,0;.9971,2.572,0;3.1143,3.7772,0;
Duplicates	ChEBI27066;ChEBI28951;ChEBI37469_s0;ChEBI37471
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027000-0000027249/ChEBI27066.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027000-0000027249/ChEBI27066.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027000-0000027249/ChEBI27066.sdf