CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI29865 (8816)

Formula C₂₀H₁₂

MW 252.31

InChIKey FMMWHPNWAFZXNH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 20

Number_Rings 5

Number_Bonds 36

Rotat_Bonds 0

Unbranched_Chain 0

Chiral_Centers 0

ONatoms 0

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 0

Lipinski_Violations 1

XLogP3 0

XLogP 6.59

logP 5.7372

PSA 0

MR 87.652

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 88.37471

PM7_Total_Energy_ev -2617.78061

PM7_Electronic_Energy_ev -18830.70374

PM7_Dipole_Debye 0.03584

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -7.841

PM7_LUMO_Energy_ev -1.605

PM7_COSMO_Area_square_ang 265.97

PM7_COSMO_Volue_cubic_ang 300.89

PM7_Electron_Affinity_ev 1.605

PM7_Ionization_Energy_ev 7.841

PM7_Energy_Gap_ev 6.236

PM7_Global_Hardness_ev 3.118

PM7_Global_Softness_ev 0.3207184092366902

PM7_Chemical_Potential_ev -4.723

PM7_Electronigativity_ev 4.723

PM7_Back_Donation_Energy_ev -0.7795

PM7_Electrophilicity_ev 3.5770893200769724

OPENEYE_Name benzo[a]pyrene

SMILES c1ccc2c(c1)cc3ccc4cccc5c4c3c2cc5

Canonical_SMILES c1ccc2c(c1)c1ccc3c4c1c(c2)ccc4ccc3

InChI 1/C20H12/c1-2-7-17-15(4-1)12-16-9-8-13-5-3-6-14-10-11-18(17)20(16)19(13)14/h1-12H

InChI_3D 1S/C20H12/c1-2-7-17-15(4-1)12-16-9-8-13-5-3-6-14-10-11-18(17)20(16)19(13)14/h1-12H

AuxInfo 1/0/N:1,2,3,4,6,7,5,8,10,9,11,12,13,14,15,16,17,18,19,20/rA:32nCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;;;d8;d9;;s6s8;d7s9;d4s12;s10d12;d5s15;s11s17;d13s14;s16d18s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;/rC:;.0015,1.0096,0;6.0957,2.5573,0;.8722,-.5039,0;.87,1.5131,0;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;2.6168,-.4964,0;5.2324,1.0319,0;4.3419,2.5344,0;1.744,.0051,0;3.4878,.0101,0;1.743,1.0139,0;2.6098,1.5194,0;4.3489,1.5292,0;3.4835,1.0215,0;-.4332,-.2496,0;-.4316,1.2595,0;6.5262,2.8116,0;.8733,-1.0039,0;.8685,2.0131,0;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;2.6181,-.9964,0;

Duplicates ChEBI29865

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029750-0000029999/ChEBI29865.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029750-0000029999/ChEBI29865.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029750-0000029999/ChEBI29865.sdf

Formula	C₂₀H₁₂
MW	252.31
InChIKey	FMMWHPNWAFZXNH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	20
Number_Rings	5
Number_Bonds	36
Rotat_Bonds	0
Unbranched_Chain	0
Chiral_Centers	0
ONatoms	0
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	0
Lipinski_Violations	1
XLogP3	0
XLogP	6.59
logP	5.7372
PSA	0
MR	87.652
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	88.37471
PM7_Total_Energy_ev	-2617.78061
PM7_Electronic_Energy_ev	-18830.70374
PM7_Dipole_Debye	0.03584
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-7.841
PM7_LUMO_Energy_ev	-1.605
PM7_COSMO_Area_square_ang	265.97
PM7_COSMO_Volue_cubic_ang	300.89
PM7_Electron_Affinity_ev	1.605
PM7_Ionization_Energy_ev	7.841
PM7_Energy_Gap_ev	6.236
PM7_Global_Hardness_ev	3.118
PM7_Global_Softness_ev	0.3207184092366902
PM7_Chemical_Potential_ev	-4.723
PM7_Electronigativity_ev	4.723
PM7_Back_Donation_Energy_ev	-0.7795
PM7_Electrophilicity_ev	3.5770893200769724
OPENEYE_Name	benzo[a]pyrene
SMILES	c1ccc2c(c1)cc3ccc4cccc5c4c3c2cc5
Canonical_SMILES	c1ccc2c(c1)c1ccc3c4c1c(c2)ccc4ccc3
InChI	1/C20H12/c1-2-7-17-15(4-1)12-16-9-8-13-5-3-6-14-10-11-18(17)20(16)19(13)14/h1-12H
InChI_3D	1S/C20H12/c1-2-7-17-15(4-1)12-16-9-8-13-5-3-6-14-10-11-18(17)20(16)19(13)14/h1-12H
AuxInfo	1/0/N:1,2,3,4,6,7,5,8,10,9,11,12,13,14,15,16,17,18,19,20/rA:32nCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;;;d8;d9;;s6s8;d7s9;d4s12;s10d12;d5s15;s11s17;d13s14;s16d18s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;/rC:;.0015,1.0096,0;6.0957,2.5573,0;.8722,-.5039,0;.87,1.5131,0;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;2.6168,-.4964,0;5.2324,1.0319,0;4.3419,2.5344,0;1.744,.0051,0;3.4878,.0101,0;1.743,1.0139,0;2.6098,1.5194,0;4.3489,1.5292,0;3.4835,1.0215,0;-.4332,-.2496,0;-.4316,1.2595,0;6.5262,2.8116,0;.8733,-1.0039,0;.8685,2.0131,0;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;2.6181,-.9964,0;
Duplicates	ChEBI29865
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029750-0000029999/ChEBI29865.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029750-0000029999/ChEBI29865.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029750-0000029999/ChEBI29865.sdf