CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI27528 (7656)

Formula C₁₄H₁₀O

MW 194.23

InChIKey GTBXZWADMKOZQJ-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 14.87673

PM7_Total_Energy_ev -2149.3631

PM7_Electronic_Energy_ev -12881.11477

PM7_Dipole_Debye 1.22878

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.424

PM7_LUMO_Energy_ev -0.797

PM7_COSMO_Area_square_ang 218.08

PM7_COSMO_Volue_cubic_ang 233.64

PM7_Electron_Affinity_ev 0.797

PM7_Ionization_Energy_ev 8.424

PM7_Energy_Gap_ev 7.627

PM7_Global_Hardness_ev 3.8135

PM7_Global_Softness_ev 0.2622263012980202

PM7_Chemical_Potential_ev -4.6105

PM7_Electronigativity_ev 4.6105

PM7_Back_Donation_Energy_ev -0.953375

PM7_Electrophilicity_ev 2.787034253310607

OPENEYE_Name phenanthren-1-ol

SMILES c1ccc2c(c1)ccc3c2cccc3O

Canonical_SMILES Oc1cccc2c1ccc1c2cccc1

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

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

AuxInfo 1/0/N:1,2,3,4,5,6,9,7,8,10,11,12,13,14,15/rA:25nCCCCCCCCCCCCCCOHHHHHHHHHH/rB:d1;;s1;s2;d3;;d7;s3;d4s7;d5s10;s6s11;s8d12;d9s13;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;/rC:;.4981,-.8737,0;4.5328,-.9029,0;.5098,.866,0;1.5058,-.8814,0;3.5212,-.8973,0;2.0203,1.7335,0;3.0288,1.7326,0;5.0414,-.0275,0;1.5098,.8605,0;2.0078,-.0133,0;3.0202,-.024,0;3.5288,.8513,0;4.5383,.8534,0;5.0394,1.7188,0;-.5,.0035,0;.2453,-1.3051,0;4.781,-1.3369,0;.2628,1.3007,0;1.754,-1.3155,0;3.2694,-1.3293,0;1.7717,2.1673,0;3.2806,2.1646,0;5.5414,-.0294,0;4.79,2.1521,0;

Duplicates ChEBI27528

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27528.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27528.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27528.sdf

Formula	C₁₄H₁₀O
MW	194.23
InChIKey	GTBXZWADMKOZQJ-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	14.87673
PM7_Total_Energy_ev	-2149.3631
PM7_Electronic_Energy_ev	-12881.11477
PM7_Dipole_Debye	1.22878
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.424
PM7_LUMO_Energy_ev	-0.797
PM7_COSMO_Area_square_ang	218.08
PM7_COSMO_Volue_cubic_ang	233.64
PM7_Electron_Affinity_ev	0.797
PM7_Ionization_Energy_ev	8.424
PM7_Energy_Gap_ev	7.627
PM7_Global_Hardness_ev	3.8135
PM7_Global_Softness_ev	0.2622263012980202
PM7_Chemical_Potential_ev	-4.6105
PM7_Electronigativity_ev	4.6105
PM7_Back_Donation_Energy_ev	-0.953375
PM7_Electrophilicity_ev	2.787034253310607
OPENEYE_Name	phenanthren-1-ol
SMILES	c1ccc2c(c1)ccc3c2cccc3O
Canonical_SMILES	Oc1cccc2c1ccc1c2cccc1
InChI	1/C14H10O/c15-14-7-3-6-12-11-5-2-1-4-10(11)8-9-13(12)14/h1-9,15H
InChI_3D	1S/C14H10O/c15-14-7-3-6-12-11-5-2-1-4-10(11)8-9-13(12)14/h1-9,15H
AuxInfo	1/0/N:1,2,3,4,5,6,9,7,8,10,11,12,13,14,15/rA:25nCCCCCCCCCCCCCCOHHHHHHHHHH/rB:d1;;s1;s2;d3;;d7;s3;d4s7;d5s10;s6s11;s8d12;d9s13;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;/rC:;.4981,-.8737,0;4.5328,-.9029,0;.5098,.866,0;1.5058,-.8814,0;3.5212,-.8973,0;2.0203,1.7335,0;3.0288,1.7326,0;5.0414,-.0275,0;1.5098,.8605,0;2.0078,-.0133,0;3.0202,-.024,0;3.5288,.8513,0;4.5383,.8534,0;5.0394,1.7188,0;-.5,.0035,0;.2453,-1.3051,0;4.781,-1.3369,0;.2628,1.3007,0;1.754,-1.3155,0;3.2694,-1.3293,0;1.7717,2.1673,0;3.2806,2.1646,0;5.5414,-.0294,0;4.79,2.1521,0;
Duplicates	ChEBI27528
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27528.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27528.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27528.sdf