CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34493 (11002)

Formula C₂₀H₁₂O

MW 268.31

InChIKey OWEZWMDNHHTXJU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 21

Number_Rings 5

Number_Bonds 37

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 4.58

logP 5.4428

PSA 20.23

MR 89.675

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 43.7675

PM7_Total_Energy_ev -2913.21304

PM7_Electronic_Energy_ev -20709.8183

PM7_Dipole_Debye 1.27418

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -7.948

PM7_LUMO_Energy_ev -1.707

PM7_COSMO_Area_square_ang 275.52

PM7_COSMO_Volue_cubic_ang 313.08

PM7_Electron_Affinity_ev 1.707

PM7_Ionization_Energy_ev 7.948

PM7_Energy_Gap_ev 6.241

PM7_Global_Hardness_ev 3.1205

PM7_Global_Softness_ev 0.3204614645088928

PM7_Chemical_Potential_ev -4.8275

PM7_Electronigativity_ev 4.8275

PM7_Back_Donation_Energy_ev -0.780125

PM7_Electrophilicity_ev 3.7341381589488862

OPENEYE_Name benzo[a]pyren-8-ol

SMILES c1cc2ccc3cc4cc(ccc4c5c3c2c(c1)cc5)O

Canonical_SMILES Oc1ccc2c(c1)cc1c3c2ccc2c3c(cc1)ccc2

InChI 1/C20H12O/c21-16-7-9-17-15(11-16)10-14-5-4-12-2-1-3-13-6-8-18(17)20(14)19(12)13/h1-11,21H

InChI_3D 1S/C20H12O/c21-16-7-9-17-15(11-16)10-14-5-4-12-2-1-3-13-6-8-18(17)20(14)19(12)13/h1-11,21H

AuxInfo 1/0/N:1,2,3,4,6,5,9,7,8,10,11,12,13,14,17,20,16,15,18,19,21/rA:33nCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHH/rB:d1;s1;;;d4;d5;;d8;;;s2s4;d3s5;s6d10;s7;s8s15;s10s11d16;d12s13;s14d15s18;s9d11;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;/rC:6.0957,2.5573,0;6.1038,1.5444,0;5.209,3.0555,0;5.239,.0208,0;3.4625,3.0297,0;4.3653,-.49,0;2.6009,2.5193,0;.87,1.5131,0;.0015,1.0096,0;2.6168,-.4964,0;.8722,-.5039,0;5.2324,1.0319,0;4.3419,2.5344,0;3.4878,.0101,0;2.6098,1.5194,0;1.743,1.0139,0;1.744,.0051,0;4.3489,1.5292,0;3.4835,1.0215,0;;-.8665,-.4992,0;6.5262,2.8116,0;6.5388,1.2979,0;5.2017,3.5554,0;5.6735,-.2266,0;3.457,3.5297,0;4.3681,-.99,0;2.1654,2.7649,0;.8685,2.0131,0;-.4316,1.2595,0;2.6181,-.9964,0;.8733,-1.0039,0;-.8669,-.9992,0;

Duplicates ChEBI34493

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34493.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34493.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34493.sdf

Formula	C₂₀H₁₂O
MW	268.31
InChIKey	OWEZWMDNHHTXJU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	21
Number_Rings	5
Number_Bonds	37
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	4.58
logP	5.4428
PSA	20.23
MR	89.675
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	43.7675
PM7_Total_Energy_ev	-2913.21304
PM7_Electronic_Energy_ev	-20709.8183
PM7_Dipole_Debye	1.27418
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-7.948
PM7_LUMO_Energy_ev	-1.707
PM7_COSMO_Area_square_ang	275.52
PM7_COSMO_Volue_cubic_ang	313.08
PM7_Electron_Affinity_ev	1.707
PM7_Ionization_Energy_ev	7.948
PM7_Energy_Gap_ev	6.241
PM7_Global_Hardness_ev	3.1205
PM7_Global_Softness_ev	0.3204614645088928
PM7_Chemical_Potential_ev	-4.8275
PM7_Electronigativity_ev	4.8275
PM7_Back_Donation_Energy_ev	-0.780125
PM7_Electrophilicity_ev	3.7341381589488862
OPENEYE_Name	benzo[a]pyren-8-ol
SMILES	c1cc2ccc3cc4cc(ccc4c5c3c2c(c1)cc5)O
Canonical_SMILES	Oc1ccc2c(c1)cc1c3c2ccc2c3c(cc1)ccc2
InChI	1/C20H12O/c21-16-7-9-17-15(11-16)10-14-5-4-12-2-1-3-13-6-8-18(17)20(14)19(12)13/h1-11,21H
InChI_3D	1S/C20H12O/c21-16-7-9-17-15(11-16)10-14-5-4-12-2-1-3-13-6-8-18(17)20(14)19(12)13/h1-11,21H
AuxInfo	1/0/N:1,2,3,4,6,5,9,7,8,10,11,12,13,14,17,20,16,15,18,19,21/rA:33nCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHH/rB:d1;s1;;;d4;d5;;d8;;;s2s4;d3s5;s6d10;s7;s8s15;s10s11d16;d12s13;s14d15s18;s9d11;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;/rC:6.0957,2.5573,0;6.1038,1.5444,0;5.209,3.0555,0;5.239,.0208,0;3.4625,3.0297,0;4.3653,-.49,0;2.6009,2.5193,0;.87,1.5131,0;.0015,1.0096,0;2.6168,-.4964,0;.8722,-.5039,0;5.2324,1.0319,0;4.3419,2.5344,0;3.4878,.0101,0;2.6098,1.5194,0;1.743,1.0139,0;1.744,.0051,0;4.3489,1.5292,0;3.4835,1.0215,0;;-.8665,-.4992,0;6.5262,2.8116,0;6.5388,1.2979,0;5.2017,3.5554,0;5.6735,-.2266,0;3.457,3.5297,0;4.3681,-.99,0;2.1654,2.7649,0;.8685,2.0131,0;-.4316,1.2595,0;2.6181,-.9964,0;.8733,-1.0039,0;-.8669,-.9992,0;
Duplicates	ChEBI34493
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34493.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34493.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34493.sdf