CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI20469 (7233)

Formula C₁₄H₁₀O

MW 194.23

InChIKey SIMYIUXARJLHEA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 15

Number_Rings 3

Number_Bonds 27

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 3.18

logP 3.6986

PSA 20.23

MR 63.477

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 17.83582

PM7_Total_Energy_ev -2149.23161

PM7_Electronic_Energy_ev -12975.78187

PM7_Dipole_Debye 0.96943

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.522

PM7_LUMO_Energy_ev -0.885

PM7_COSMO_Area_square_ang 216.94

PM7_COSMO_Volue_cubic_ang 232.2

PM7_Electron_Affinity_ev 0.885

PM7_Ionization_Energy_ev 8.522

PM7_Energy_Gap_ev 7.637

PM7_Global_Hardness_ev 3.8185

PM7_Global_Softness_ev 0.261882938326568

PM7_Chemical_Potential_ev -4.7035

PM7_Electronigativity_ev 4.7035

PM7_Back_Donation_Energy_ev -0.954625

PM7_Electrophilicity_ev 2.896806632185413

OPENEYE_Name phenanthren-4-ol

SMILES c1ccc2c(c1)ccc3c2c(ccc3)O

Canonical_SMILES Oc1cccc2c1c1ccccc1cc2

InChI 1/C14H10O/c15-13-7-3-5-11-9-8-10-4-1-2-6-12(10)14(11)13/h1-9,15H

InChI_3D 1S/C14H10O/c15-13-7-3-5-11-9-8-10-4-1-2-6-12(10)14(11)13/h1-9,15H

AuxInfo 1/0/N:1,2,3,4,6,5,9,7,8,10,11,12,14,13,15/rA:25nCCCCCCCCCCCCCCOHHHHHHHHHH/rB:d1;;s1;s2;d3;;d7;s3;d4s7;s6s8;d5s10;d11s12;d9s13;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;/rC:;.4981,-.8737,0;5.0414,-.0275,0;.5098,.866,0;1.5058,-.8814,0;4.5383,.8534,0;2.0203,1.7335,0;3.0288,1.7326,0;4.5328,-.9029,0;1.5098,.8605,0;3.5288,.8513,0;2.0078,-.0133,0;3.0202,-.024,0;3.5212,-.8973,0;3.0176,-1.7612,0;-.5,.0035,0;.2453,-1.3051,0;5.5414,-.0294,0;.2628,1.3007,0;1.754,-1.3155,0;4.7889,1.2861,0;1.7717,2.1673,0;3.2806,2.1646,0;4.781,-1.3369,0;3.2658,-2.1953,0;

Duplicates ChEBI20469

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020250-0000020499/ChEBI20469.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020250-0000020499/ChEBI20469.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020250-0000020499/ChEBI20469.sdf

Formula	C₁₄H₁₀O
MW	194.23
InChIKey	SIMYIUXARJLHEA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	15
Number_Rings	3
Number_Bonds	27
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	3.18
logP	3.6986
PSA	20.23
MR	63.477
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	17.83582
PM7_Total_Energy_ev	-2149.23161
PM7_Electronic_Energy_ev	-12975.78187
PM7_Dipole_Debye	0.96943
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.522
PM7_LUMO_Energy_ev	-0.885
PM7_COSMO_Area_square_ang	216.94
PM7_COSMO_Volue_cubic_ang	232.2
PM7_Electron_Affinity_ev	0.885
PM7_Ionization_Energy_ev	8.522
PM7_Energy_Gap_ev	7.637
PM7_Global_Hardness_ev	3.8185
PM7_Global_Softness_ev	0.261882938326568
PM7_Chemical_Potential_ev	-4.7035
PM7_Electronigativity_ev	4.7035
PM7_Back_Donation_Energy_ev	-0.954625
PM7_Electrophilicity_ev	2.896806632185413
OPENEYE_Name	phenanthren-4-ol
SMILES	c1ccc2c(c1)ccc3c2c(ccc3)O
Canonical_SMILES	Oc1cccc2c1c1ccccc1cc2
InChI	1/C14H10O/c15-13-7-3-5-11-9-8-10-4-1-2-6-12(10)14(11)13/h1-9,15H
InChI_3D	1S/C14H10O/c15-13-7-3-5-11-9-8-10-4-1-2-6-12(10)14(11)13/h1-9,15H
AuxInfo	1/0/N:1,2,3,4,6,5,9,7,8,10,11,12,14,13,15/rA:25nCCCCCCCCCCCCCCOHHHHHHHHHH/rB:d1;;s1;s2;d3;;d7;s3;d4s7;s6s8;d5s10;d11s12;d9s13;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;/rC:;.4981,-.8737,0;5.0414,-.0275,0;.5098,.866,0;1.5058,-.8814,0;4.5383,.8534,0;2.0203,1.7335,0;3.0288,1.7326,0;4.5328,-.9029,0;1.5098,.8605,0;3.5288,.8513,0;2.0078,-.0133,0;3.0202,-.024,0;3.5212,-.8973,0;3.0176,-1.7612,0;-.5,.0035,0;.2453,-1.3051,0;5.5414,-.0294,0;.2628,1.3007,0;1.754,-1.3155,0;4.7889,1.2861,0;1.7717,2.1673,0;3.2806,2.1646,0;4.781,-1.3369,0;3.2658,-2.1953,0;
Duplicates	ChEBI20469
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020250-0000020499/ChEBI20469.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020250-0000020499/ChEBI20469.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020250-0000020499/ChEBI20469.sdf