CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34567 (11072)

Formula C₂₀H₁₂

MW 252.31

InChIKey TXVHTIQJNYSSKO-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 83.43184

PM7_Total_Energy_ev -2617.97853

PM7_Electronic_Energy_ev -19017.95886

PM7_Dipole_Debye 0.01541

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -8.21

PM7_LUMO_Energy_ev -1.228

PM7_COSMO_Area_square_ang 263.92

PM7_COSMO_Volue_cubic_ang 298.13

PM7_Electron_Affinity_ev 1.228

PM7_Ionization_Energy_ev 8.21

PM7_Energy_Gap_ev 6.982

PM7_Global_Hardness_ev 3.491

PM7_Global_Softness_ev 0.2864508736751647

PM7_Chemical_Potential_ev -4.719

PM7_Electronigativity_ev 4.719

PM7_Back_Donation_Energy_ev -0.87275

PM7_Electrophilicity_ev 3.1894816671440847

OPENEYE_Name benzo[e]pyrene

SMILES c1ccc2c(c1)c3cccc4c3c5c2cccc5cc4

Canonical_SMILES c1ccc2c(c1)c1cccc3c1c1c2cccc1cc3

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

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

AuxInfo 1/0/N:1,2,3,4,7,8,5,6,9,10,11,12,13,14,15,16,17,18,19,20/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/rA:32nCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;d4;s3;s4;;d11;s7s11;s8s12;d5;d6s15;d9s15;d10s16;d13s17;d14s18s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;/rC:;-.0014,-1.0146,0;3.4742,2.0228,0;3.5048,-3.02,0;.873,.5061,0;.8752,-1.521,0;4.3536,1.5274,0;4.3801,-2.5093,0;2.6126,1.5124,0;2.6305,-2.5162,0;5.2545,.0275,0;5.2638,-.9937,0;4.3605,.5222,0;4.3923,-1.5076,0;1.7503,.0044,0;1.7512,-1.0095,0;2.6215,.5124,0;2.6231,-1.5024,0;3.4952,.0146,0;3.5039,-1.0045,0;-.4331,.2499,0;-.4346,-1.2642,0;3.4688,2.5228,0;3.5062,-3.52,0;.8715,1.0061,0;.8764,-2.021,0;4.7844,1.7812,0;4.8122,-2.7609,0;2.1771,1.758,0;2.1985,-2.768,0;5.6841,.2834,0;5.6991,-1.2397,0;

Duplicates ChEBI34567

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34567.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34567.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34567.sdf

Formula	C₂₀H₁₂
MW	252.31
InChIKey	TXVHTIQJNYSSKO-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	83.43184
PM7_Total_Energy_ev	-2617.97853
PM7_Electronic_Energy_ev	-19017.95886
PM7_Dipole_Debye	0.01541
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-8.21
PM7_LUMO_Energy_ev	-1.228
PM7_COSMO_Area_square_ang	263.92
PM7_COSMO_Volue_cubic_ang	298.13
PM7_Electron_Affinity_ev	1.228
PM7_Ionization_Energy_ev	8.21
PM7_Energy_Gap_ev	6.982
PM7_Global_Hardness_ev	3.491
PM7_Global_Softness_ev	0.2864508736751647
PM7_Chemical_Potential_ev	-4.719
PM7_Electronigativity_ev	4.719
PM7_Back_Donation_Energy_ev	-0.87275
PM7_Electrophilicity_ev	3.1894816671440847
OPENEYE_Name	benzo[e]pyrene
SMILES	c1ccc2c(c1)c3cccc4c3c5c2cccc5cc4
Canonical_SMILES	c1ccc2c(c1)c1cccc3c1c1c2cccc1cc3
InChI	1/C20H12/c1-2-8-16-15(7-1)17-9-3-5-13-11-12-14-6-4-10-18(16)20(14)19(13)17/h1-12H
InChI_3D	1S/C20H12/c1-2-8-16-15(7-1)17-9-3-5-13-11-12-14-6-4-10-18(16)20(14)19(13)17/h1-12H
AuxInfo	1/0/N:1,2,3,4,7,8,5,6,9,10,11,12,13,14,15,16,17,18,19,20/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/rA:32nCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;d4;s3;s4;;d11;s7s11;s8s12;d5;d6s15;d9s15;d10s16;d13s17;d14s18s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;/rC:;-.0014,-1.0146,0;3.4742,2.0228,0;3.5048,-3.02,0;.873,.5061,0;.8752,-1.521,0;4.3536,1.5274,0;4.3801,-2.5093,0;2.6126,1.5124,0;2.6305,-2.5162,0;5.2545,.0275,0;5.2638,-.9937,0;4.3605,.5222,0;4.3923,-1.5076,0;1.7503,.0044,0;1.7512,-1.0095,0;2.6215,.5124,0;2.6231,-1.5024,0;3.4952,.0146,0;3.5039,-1.0045,0;-.4331,.2499,0;-.4346,-1.2642,0;3.4688,2.5228,0;3.5062,-3.52,0;.8715,1.0061,0;.8764,-2.021,0;4.7844,1.7812,0;4.8122,-2.7609,0;2.1771,1.758,0;2.1985,-2.768,0;5.6841,.2834,0;5.6991,-1.2397,0;
Duplicates	ChEBI34567
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34567.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34567.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34567.sdf