CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI33085 (10491)

Formula C₁₆H₁₀

MW 202.25

InChIKey SQFPKRNUGBRTAR-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 95.35323

PM7_Total_Energy_ev -2098.53295

PM7_Electronic_Energy_ev -13477.08496

PM7_Dipole_Debye 0.67527

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.733

PM7_LUMO_Energy_ev -1.346

PM7_COSMO_Area_square_ang 226.05

PM7_COSMO_Volue_cubic_ang 241.04

PM7_Electron_Affinity_ev 1.346

PM7_Ionization_Energy_ev 8.733

PM7_Energy_Gap_ev 7.387

PM7_Global_Hardness_ev 3.6935

PM7_Global_Softness_ev 0.27074590496818735

PM7_Chemical_Potential_ev -5.0395

PM7_Electronigativity_ev 5.0395

PM7_Back_Donation_Energy_ev -0.923375

PM7_Electrophilicity_ev 3.4380073439826724

OPENEYE_Name acephenanthrylene

SMILES c1ccc2c(c1)cc3c4c2cccc4C=C3

Canonical_SMILES c1ccc2c(c1)cc1c3c2cccc3C=C1

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

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

AuxInfo 1/0/N:1,2,3,4,7,5,6,15,16,8,13,9,14,10,11,12/rA:26nCCCCCCCCCCCCCCCCHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;;d4s8;d5s9;s6s10;d11;d7s12;d8s12;s13;s14d15;s1;s2;s3;s4;s5;s6;s7;s8;s15;s16;/rC:;0,1.0273,0;3.5704,3.0733,0;.8866,-.5084,0;.8866,1.5462,0;2.6713,2.5714,0;4.4538,2.5485,0;2.66,-.5097,0;1.7746,0,0;1.7733,1.0273,0;2.6635,1.5469,0;3.5469,1.022,0;4.4381,1.5218,0;3.5546,-.0001,0;5.3118,1.0353,0;5.3194,.0131,0;-.4326,-.2506,0;-.4338,1.276,0;3.5771,3.5733,0;.8864,-1.0084,0;.8866,2.0462,0;2.2411,2.8262,0;4.8902,2.7925,0;2.6589,-1.0097,0;5.7419,1.2903,0;5.6756,-.3378,0;

Duplicates ChEBI33085

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33085.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33085.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33085.sdf

Formula	C₁₆H₁₀
MW	202.25
InChIKey	SQFPKRNUGBRTAR-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	95.35323
PM7_Total_Energy_ev	-2098.53295
PM7_Electronic_Energy_ev	-13477.08496
PM7_Dipole_Debye	0.67527
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.733
PM7_LUMO_Energy_ev	-1.346
PM7_COSMO_Area_square_ang	226.05
PM7_COSMO_Volue_cubic_ang	241.04
PM7_Electron_Affinity_ev	1.346
PM7_Ionization_Energy_ev	8.733
PM7_Energy_Gap_ev	7.387
PM7_Global_Hardness_ev	3.6935
PM7_Global_Softness_ev	0.27074590496818735
PM7_Chemical_Potential_ev	-5.0395
PM7_Electronigativity_ev	5.0395
PM7_Back_Donation_Energy_ev	-0.923375
PM7_Electrophilicity_ev	3.4380073439826724
OPENEYE_Name	acephenanthrylene
SMILES	c1ccc2c(c1)cc3c4c2cccc4C=C3
Canonical_SMILES	c1ccc2c(c1)cc1c3c2cccc3C=C1
InChI	1/C16H10/c1-2-6-14-12(4-1)10-13-9-8-11-5-3-7-15(14)16(11)13/h1-10H
InChI_3D	1S/C16H10/c1-2-6-14-12(4-1)10-13-9-8-11-5-3-7-15(14)16(11)13/h1-10H
AuxInfo	1/0/N:1,2,3,4,7,5,6,15,16,8,13,9,14,10,11,12/rA:26nCCCCCCCCCCCCCCCCHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;;d4s8;d5s9;s6s10;d11;d7s12;d8s12;s13;s14d15;s1;s2;s3;s4;s5;s6;s7;s8;s15;s16;/rC:;0,1.0273,0;3.5704,3.0733,0;.8866,-.5084,0;.8866,1.5462,0;2.6713,2.5714,0;4.4538,2.5485,0;2.66,-.5097,0;1.7746,0,0;1.7733,1.0273,0;2.6635,1.5469,0;3.5469,1.022,0;4.4381,1.5218,0;3.5546,-.0001,0;5.3118,1.0353,0;5.3194,.0131,0;-.4326,-.2506,0;-.4338,1.276,0;3.5771,3.5733,0;.8864,-1.0084,0;.8866,2.0462,0;2.2411,2.8262,0;4.8902,2.7925,0;2.6589,-1.0097,0;5.7419,1.2903,0;5.6756,-.3378,0;
Duplicates	ChEBI33085
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33085.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33085.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33085.sdf