CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34124 (10690)

Formula C₂₀H₁₂O

MW 268.31

InChIKey ANHMWNGBSJFXSA-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 47.27577

PM7_Total_Energy_ev -2913.05405

PM7_Electronic_Energy_ev -20958.16077

PM7_Dipole_Debye 0.65501

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -7.835

PM7_LUMO_Energy_ev -1.627

PM7_COSMO_Area_square_ang 273.37

PM7_COSMO_Volue_cubic_ang 311.84

PM7_Electron_Affinity_ev 1.627

PM7_Ionization_Energy_ev 7.835

PM7_Energy_Gap_ev 6.208

PM7_Global_Hardness_ev 3.104

PM7_Global_Softness_ev 0.32216494845360827

PM7_Chemical_Potential_ev -4.731

PM7_Electronigativity_ev 4.731

PM7_Back_Donation_Energy_ev -0.776

PM7_Electrophilicity_ev 3.6054060889175257

OPENEYE_Name benzo[a]pyren-10-ol

SMILES c1cc2ccc3cc4cccc(c4c5c3c2c(c1)cc5)O

Canonical_SMILES Oc1cccc2c1c1ccc3c4c1c(c2)ccc4ccc3

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

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

AuxInfo 1/0/N:1,2,3,4,5,10,6,8,7,9,11,12,13,14,15,16,20,17,19,18,21/rA:33nCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHH/rB:;d1;s1;d2;;;d6;d7;s2;;s3s6;d4s7;s5d11;s8s11;s9;d12s13;d15s16s17;s14d16;d10s19;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;.8722,-.5039,0;5.239,.0208,0;3.4625,3.0297,0;4.3653,-.49,0;2.6009,2.5193,0;.0015,1.0096,0;2.6168,-.4964,0;5.2324,1.0319,0;4.3419,2.5344,0;1.744,.0051,0;3.4878,.0101,0;2.6098,1.5194,0;4.3489,1.5292,0;3.4835,1.0215,0;1.743,1.0139,0;.87,1.5131,0;.867,2.5131,0;6.5262,2.8116,0;-.4332,-.2496,0;6.5388,1.2979,0;5.2017,3.5554,0;.8733,-1.0039,0;5.6735,-.2266,0;3.457,3.5297,0;4.3681,-.99,0;2.1654,2.7649,0;-.4316,1.2595,0;2.6181,-.9964,0;.4333,2.7618,0;

Duplicates ChEBI34124

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34124.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34124.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34124.sdf

Formula	C₂₀H₁₂O
MW	268.31
InChIKey	ANHMWNGBSJFXSA-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	47.27577
PM7_Total_Energy_ev	-2913.05405
PM7_Electronic_Energy_ev	-20958.16077
PM7_Dipole_Debye	0.65501
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-7.835
PM7_LUMO_Energy_ev	-1.627
PM7_COSMO_Area_square_ang	273.37
PM7_COSMO_Volue_cubic_ang	311.84
PM7_Electron_Affinity_ev	1.627
PM7_Ionization_Energy_ev	7.835
PM7_Energy_Gap_ev	6.208
PM7_Global_Hardness_ev	3.104
PM7_Global_Softness_ev	0.32216494845360827
PM7_Chemical_Potential_ev	-4.731
PM7_Electronigativity_ev	4.731
PM7_Back_Donation_Energy_ev	-0.776
PM7_Electrophilicity_ev	3.6054060889175257
OPENEYE_Name	benzo[a]pyren-10-ol
SMILES	c1cc2ccc3cc4cccc(c4c5c3c2c(c1)cc5)O
Canonical_SMILES	Oc1cccc2c1c1ccc3c4c1c(c2)ccc4ccc3
InChI	1/C20H12O/c21-17-6-2-5-14-11-15-8-7-12-3-1-4-13-9-10-16(19(14)17)20(15)18(12)13/h1-11,21H
InChI_3D	1S/C20H12O/c21-17-6-2-5-14-11-15-8-7-12-3-1-4-13-9-10-16(19(14)17)20(15)18(12)13/h1-11,21H
AuxInfo	1/0/N:1,2,3,4,5,10,6,8,7,9,11,12,13,14,15,16,20,17,19,18,21/rA:33nCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHH/rB:;d1;s1;d2;;;d6;d7;s2;;s3s6;d4s7;s5d11;s8s11;s9;d12s13;d15s16s17;s14d16;d10s19;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;.8722,-.5039,0;5.239,.0208,0;3.4625,3.0297,0;4.3653,-.49,0;2.6009,2.5193,0;.0015,1.0096,0;2.6168,-.4964,0;5.2324,1.0319,0;4.3419,2.5344,0;1.744,.0051,0;3.4878,.0101,0;2.6098,1.5194,0;4.3489,1.5292,0;3.4835,1.0215,0;1.743,1.0139,0;.87,1.5131,0;.867,2.5131,0;6.5262,2.8116,0;-.4332,-.2496,0;6.5388,1.2979,0;5.2017,3.5554,0;.8733,-1.0039,0;5.6735,-.2266,0;3.457,3.5297,0;4.3681,-.99,0;2.1654,2.7649,0;-.4316,1.2595,0;2.6181,-.9964,0;.4333,2.7618,0;
Duplicates	ChEBI34124
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34124.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34124.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34124.sdf