CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI37452 (12072)

Formula C₁₄H₁₀O₂

MW 210.23

InChIKey HNMUTKMLCMUDSB-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 -21.11894

PM7_Total_Energy_ev -2444.4199

PM7_Electronic_Energy_ev -14685.07198

PM7_Dipole_Debye 2.45409

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.556

PM7_LUMO_Energy_ev -1.068

PM7_COSMO_Area_square_ang 227.11

PM7_COSMO_Volue_cubic_ang 244.79

PM7_Electron_Affinity_ev 1.068

PM7_Ionization_Energy_ev 8.556

PM7_Energy_Gap_ev 7.488

PM7_Global_Hardness_ev 3.744

PM7_Global_Softness_ev 0.2670940170940171

PM7_Chemical_Potential_ev -4.812

PM7_Electronigativity_ev 4.812

PM7_Back_Donation_Energy_ev -0.936

PM7_Electrophilicity_ev 3.0923269230769233

OPENEYE_Name phenanthrene-1,2-diol

SMILES c1ccc2c(c1)ccc3c2ccc(c3O)O

Canonical_SMILES Oc1ccc2c(c1O)ccc1c2cccc1

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

InChI_3D 1S/C14H10O2/c15-13-8-7-11-10-4-2-1-3-9(10)5-6-12(11)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/rA:26nCCCCCCCCCCCCCCOOHHHHHHHHHH/rB:d1;s1;s2;;d5;;d7;d3s5;d4s9;s7s10;s6d11;s8;s12d13;s13;s14;s1;s2;s3;s4;s5;s6;s7;s8;s15;s16;/rC:;.4981,-.8737,0;.5098,.866,0;1.5058,-.8814,0;2.0203,1.7335,0;3.0288,1.7326,0;3.5212,-.8973,0;4.5328,-.9029,0;1.5098,.8605,0;2.0078,-.0133,0;3.0202,-.024,0;3.5288,.8513,0;5.0414,-.0275,0;4.5383,.8534,0;6.0414,-.0312,0;5.0394,1.7188,0;-.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;6.293,.4009,0;4.79,2.1521,0;

Duplicates ChEBI37452

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37452.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37452.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37452.sdf

Formula	C₁₄H₁₀O₂
MW	210.23
InChIKey	HNMUTKMLCMUDSB-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	-21.11894
PM7_Total_Energy_ev	-2444.4199
PM7_Electronic_Energy_ev	-14685.07198
PM7_Dipole_Debye	2.45409
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.556
PM7_LUMO_Energy_ev	-1.068
PM7_COSMO_Area_square_ang	227.11
PM7_COSMO_Volue_cubic_ang	244.79
PM7_Electron_Affinity_ev	1.068
PM7_Ionization_Energy_ev	8.556
PM7_Energy_Gap_ev	7.488
PM7_Global_Hardness_ev	3.744
PM7_Global_Softness_ev	0.2670940170940171
PM7_Chemical_Potential_ev	-4.812
PM7_Electronigativity_ev	4.812
PM7_Back_Donation_Energy_ev	-0.936
PM7_Electrophilicity_ev	3.0923269230769233
OPENEYE_Name	phenanthrene-1,2-diol
SMILES	c1ccc2c(c1)ccc3c2ccc(c3O)O
Canonical_SMILES	Oc1ccc2c(c1O)ccc1c2cccc1
InChI	1/C14H10O2/c15-13-8-7-11-10-4-2-1-3-9(10)5-6-12(11)14(13)16/h1-8,15-16H
InChI_3D	1S/C14H10O2/c15-13-8-7-11-10-4-2-1-3-9(10)5-6-12(11)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/rA:26nCCCCCCCCCCCCCCOOHHHHHHHHHH/rB:d1;s1;s2;;d5;;d7;d3s5;d4s9;s7s10;s6d11;s8;s12d13;s13;s14;s1;s2;s3;s4;s5;s6;s7;s8;s15;s16;/rC:;.4981,-.8737,0;.5098,.866,0;1.5058,-.8814,0;2.0203,1.7335,0;3.0288,1.7326,0;3.5212,-.8973,0;4.5328,-.9029,0;1.5098,.8605,0;2.0078,-.0133,0;3.0202,-.024,0;3.5288,.8513,0;5.0414,-.0275,0;4.5383,.8534,0;6.0414,-.0312,0;5.0394,1.7188,0;-.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;6.293,.4009,0;4.79,2.1521,0;
Duplicates	ChEBI37452
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37452.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37452.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37452.sdf