CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34420 (10939)

Formula C₂₀H₁₂O

MW 268.31

InChIKey URKORCVBWWKYKY-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 43.89323

PM7_Total_Energy_ev -2913.20159

PM7_Electronic_Energy_ev -20903.81054

PM7_Dipole_Debye 0.19599

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -7.807

PM7_LUMO_Energy_ev -1.606

PM7_COSMO_Area_square_ang 274.75

PM7_COSMO_Volue_cubic_ang 310.32

PM7_Electron_Affinity_ev 1.606

PM7_Ionization_Energy_ev 7.807

PM7_Energy_Gap_ev 6.201

PM7_Global_Hardness_ev 3.1005

PM7_Global_Softness_ev 0.32252862441541685

PM7_Chemical_Potential_ev -4.7065

PM7_Electronigativity_ev 4.7065

PM7_Back_Donation_Energy_ev -0.775125

PM7_Electrophilicity_ev 3.572188719561361

OPENEYE_Name benzo[a]pyren-4-ol

SMILES c1ccc2c(c1)cc3cc(c4cccc5c4c3c2cc5)O

Canonical_SMILES Oc1cc2cc3ccccc3c3c2c2c1cccc2cc3

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

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

AuxInfo 1/0/N:1,2,3,4,6,5,7,8,9,10,11,12,13,17,14,15,16,20,18,19,21/rA:33nCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;;d8;;;s6s8;d4s10;d5s13;s9s14;d7;d10s11;d12s16;d15s17s18;d11s16;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;/rC:;.0015,1.0096,0;6.0957,2.5573,0;.8722,-.5039,0;.87,1.5131,0;5.209,3.0555,0;6.1038,1.5444,0;3.4625,3.0297,0;2.6009,2.5193,0;2.6168,-.4964,0;4.3653,-.49,0;4.3419,2.5344,0;1.744,.0051,0;1.743,1.0139,0;2.6098,1.5194,0;5.2324,1.0319,0;3.4878,.0101,0;4.3489,1.5292,0;3.4835,1.0215,0;5.239,.0208,0;6.108,-.474,0;-.4332,-.2496,0;-.4316,1.2595,0;6.5262,2.8116,0;.8733,-1.0039,0;.8685,2.0131,0;5.2017,3.5554,0;6.5388,1.2979,0;3.457,3.5297,0;2.1654,2.7649,0;2.6181,-.9964,0;4.3681,-.99,0;6.5395,-.2214,0;

Duplicates ChEBI34420

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34420.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34420.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34420.sdf

Formula	C₂₀H₁₂O
MW	268.31
InChIKey	URKORCVBWWKYKY-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	43.89323
PM7_Total_Energy_ev	-2913.20159
PM7_Electronic_Energy_ev	-20903.81054
PM7_Dipole_Debye	0.19599
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-7.807
PM7_LUMO_Energy_ev	-1.606
PM7_COSMO_Area_square_ang	274.75
PM7_COSMO_Volue_cubic_ang	310.32
PM7_Electron_Affinity_ev	1.606
PM7_Ionization_Energy_ev	7.807
PM7_Energy_Gap_ev	6.201
PM7_Global_Hardness_ev	3.1005
PM7_Global_Softness_ev	0.32252862441541685
PM7_Chemical_Potential_ev	-4.7065
PM7_Electronigativity_ev	4.7065
PM7_Back_Donation_Energy_ev	-0.775125
PM7_Electrophilicity_ev	3.572188719561361
OPENEYE_Name	benzo[a]pyren-4-ol
SMILES	c1ccc2c(c1)cc3cc(c4cccc5c4c3c2cc5)O
Canonical_SMILES	Oc1cc2cc3ccccc3c3c2c2c1cccc2cc3
InChI	1/C20H12O/c21-18-11-14-10-13-4-1-2-6-15(13)16-9-8-12-5-3-7-17(18)19(12)20(14)16/h1-11,21H
InChI_3D	1S/C20H12O/c21-18-11-14-10-13-4-1-2-6-15(13)16-9-8-12-5-3-7-17(18)19(12)20(14)16/h1-11,21H
AuxInfo	1/0/N:1,2,3,4,6,5,7,8,9,10,11,12,13,17,14,15,16,20,18,19,21/rA:33nCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;;d8;;;s6s8;d4s10;d5s13;s9s14;d7;d10s11;d12s16;d15s17s18;d11s16;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;/rC:;.0015,1.0096,0;6.0957,2.5573,0;.8722,-.5039,0;.87,1.5131,0;5.209,3.0555,0;6.1038,1.5444,0;3.4625,3.0297,0;2.6009,2.5193,0;2.6168,-.4964,0;4.3653,-.49,0;4.3419,2.5344,0;1.744,.0051,0;1.743,1.0139,0;2.6098,1.5194,0;5.2324,1.0319,0;3.4878,.0101,0;4.3489,1.5292,0;3.4835,1.0215,0;5.239,.0208,0;6.108,-.474,0;-.4332,-.2496,0;-.4316,1.2595,0;6.5262,2.8116,0;.8733,-1.0039,0;.8685,2.0131,0;5.2017,3.5554,0;6.5388,1.2979,0;3.457,3.5297,0;2.1654,2.7649,0;2.6181,-.9964,0;4.3681,-.99,0;6.5395,-.2214,0;
Duplicates	ChEBI34420
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34420.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34420.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34420.sdf