CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI33086 (10492)

Formula C₁₆H₁₀

MW 202.25

InChIKey JDPAVWAQGBGGHD-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 16

Number_Rings 4

Number_Bonds 29

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 5.47

logP 4.4768

PSA 0

MR 70.382

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 102.06301

PM7_Total_Energy_ev -2098.24317

PM7_Electronic_Energy_ev -13466.43632

PM7_Dipole_Debye 0.82676

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.238

PM7_LUMO_Energy_ev -1.765

PM7_COSMO_Area_square_ang 226.04

PM7_COSMO_Volue_cubic_ang 244.2

PM7_Electron_Affinity_ev 1.765

PM7_Ionization_Energy_ev 8.238

PM7_Energy_Gap_ev 6.473

PM7_Global_Hardness_ev 3.2365

PM7_Global_Softness_ev 0.3089757454039858

PM7_Chemical_Potential_ev -5.0015

PM7_Electronigativity_ev 5.0015

PM7_Back_Donation_Energy_ev -0.809125

PM7_Electrophilicity_ev 3.864514483238066

OPENEYE_Name aceanthrylene

SMILES c1ccc2c(c1)cc3cccc4c3c2C=C4

Canonical_SMILES c1ccc2c(c1)cc1c3c2C=Cc3ccc1

InChI 1/C16H10/c1-2-7-14-12(4-1)10-13-6-3-5-11-8-9-15(14)16(11)13/h1-10H

InChI_3D 1S/C16H10/c1-2-7-14-12(4-1)10-13-6-3-5-11-8-9-15(14)16(11)13/h1-10H

AuxInfo 1/0/N:1,2,3,4,7,6,5,15,16,8,13,9,10,11,14,12/rA:26nCCCCCCCCCCCCCCCCHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;;d4s8;s6d8;d5s9;s10;d7s12;s11d12;s13;s14d15;s1;s2;s3;s4;s5;s6;s7;s8;s15;s16;/rC:;0,1.007,0;5.223,.0004,0;.8691,-.4983,0;.8691,1.5157,0;4.3482,-.5018,0;5.2226,1.0098,0;2.6073,-.4996,0;1.7395,0,0;3.4786,-.0002,0;1.7382,1.007,0;3.4778,1.0036,0;4.3519,1.5015,0;2.6048,1.5144,0;4.3605,2.5122,0;2.6058,2.5232,0;-.4326,-.2507,0;-.4338,1.2557,0;5.6558,-.25,0;.8689,-.9983,0;.8691,2.0157,0;4.3477,-1.0018,0;5.6544,1.2619,0;2.6068,-.9996,0;4.7167,2.8631,0;2.2535,2.878,0;

Duplicates ChEBI33086

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33086.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33086.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33086.sdf

Formula	C₁₆H₁₀
MW	202.25
InChIKey	JDPAVWAQGBGGHD-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	16
Number_Rings	4
Number_Bonds	29
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	5.47
logP	4.4768
PSA	0
MR	70.382
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	102.06301
PM7_Total_Energy_ev	-2098.24317
PM7_Electronic_Energy_ev	-13466.43632
PM7_Dipole_Debye	0.82676
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.238
PM7_LUMO_Energy_ev	-1.765
PM7_COSMO_Area_square_ang	226.04
PM7_COSMO_Volue_cubic_ang	244.2
PM7_Electron_Affinity_ev	1.765
PM7_Ionization_Energy_ev	8.238
PM7_Energy_Gap_ev	6.473
PM7_Global_Hardness_ev	3.2365
PM7_Global_Softness_ev	0.3089757454039858
PM7_Chemical_Potential_ev	-5.0015
PM7_Electronigativity_ev	5.0015
PM7_Back_Donation_Energy_ev	-0.809125
PM7_Electrophilicity_ev	3.864514483238066
OPENEYE_Name	aceanthrylene
SMILES	c1ccc2c(c1)cc3cccc4c3c2C=C4
Canonical_SMILES	c1ccc2c(c1)cc1c3c2C=Cc3ccc1
InChI	1/C16H10/c1-2-7-14-12(4-1)10-13-6-3-5-11-8-9-15(14)16(11)13/h1-10H
InChI_3D	1S/C16H10/c1-2-7-14-12(4-1)10-13-6-3-5-11-8-9-15(14)16(11)13/h1-10H
AuxInfo	1/0/N:1,2,3,4,7,6,5,15,16,8,13,9,10,11,14,12/rA:26nCCCCCCCCCCCCCCCCHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;;d4s8;s6d8;d5s9;s10;d7s12;s11d12;s13;s14d15;s1;s2;s3;s4;s5;s6;s7;s8;s15;s16;/rC:;0,1.007,0;5.223,.0004,0;.8691,-.4983,0;.8691,1.5157,0;4.3482,-.5018,0;5.2226,1.0098,0;2.6073,-.4996,0;1.7395,0,0;3.4786,-.0002,0;1.7382,1.007,0;3.4778,1.0036,0;4.3519,1.5015,0;2.6048,1.5144,0;4.3605,2.5122,0;2.6058,2.5232,0;-.4326,-.2507,0;-.4338,1.2557,0;5.6558,-.25,0;.8689,-.9983,0;.8691,2.0157,0;4.3477,-1.0018,0;5.6544,1.2619,0;2.6068,-.9996,0;4.7167,2.8631,0;2.2535,2.878,0;
Duplicates	ChEBI33086
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33086.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33086.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33086.sdf