CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI33077 (10484)

Formula C₁₂H₁₀

MW 154.21

InChIKey DDTGNKBZWQHIEH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 23

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 0

XLogP3 0

XLogP 4.29

logP 3.0912

PSA 0

MR 52.726

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 89.41534

PM7_Total_Energy_ev -1606.46757

PM7_Electronic_Energy_ev -9053.98181

PM7_Dipole_Debye 0.13803

PM7_Point_Group C2

PM7_HOMO_Energy_ev -8.064

PM7_LUMO_Energy_ev -0.569

PM7_COSMO_Area_square_ang 194.13

PM7_COSMO_Volue_cubic_ang 202.38

PM7_Electron_Affinity_ev 0.569

PM7_Ionization_Energy_ev 8.064

PM7_Energy_Gap_ev 7.495

PM7_Global_Hardness_ev 3.7475

PM7_Global_Softness_ev 0.266844563042028

PM7_Chemical_Potential_ev -4.3165

PM7_Electronigativity_ev 4.3165

PM7_Back_Donation_Energy_ev -0.936875

PM7_Electrophilicity_ev 2.485946931287525

OPENEYE_Name heptalene

SMILES C1=CC=C2C=CC=CC=C2C=C1

Canonical_SMILES C1=CC=C2C(=CC=CC=C2)C=C1

InChI 1/C12H10/c1-3-7-11-9-5-2-6-10-12(11)8-4-1/h1-10H

InChI_3D 1S/C12H10/c1-3-7-11-9-5-2-6-10-12(11)8-4-1/h1-10H

AuxInfo 1/0/N:1,2,3,5,6,4,9,7,8,10,12,11/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)/rA:22nCCCCCCCCCCCCHHHHHHHHHH/rB:;d1;d2;s1;s2;d5;d6;s3;s4;s7d10;s8d9s11;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;/rC:;4.3968,.0094,0;.4305,-.9029,0;3.9611,.9143,0;.4329,.9045,0;3.9656,-.9005,0;1.411,1.1275,0;2.9842,-1.1282,0;1.4062,-1.122,0;2.9805,1.1308,0;2.1945,.4995,0;2.1945,-.5016,0;-.5,.0004,0;4.8968,.0109,0;.1187,-1.2938,0;4.2715,1.3063,0;.1207,1.2951,0;4.2793,-1.2899,0;1.5229,1.6148,0;2.8744,-1.616,0;1.5167,-1.6096,0;2.8667,1.6177,0;

Duplicates ChEBI33077

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33077.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33077.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33077.sdf

Formula	C₁₂H₁₀
MW	154.21
InChIKey	DDTGNKBZWQHIEH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	23
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	0
XLogP3	0
XLogP	4.29
logP	3.0912
PSA	0
MR	52.726
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	89.41534
PM7_Total_Energy_ev	-1606.46757
PM7_Electronic_Energy_ev	-9053.98181
PM7_Dipole_Debye	0.13803
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-8.064
PM7_LUMO_Energy_ev	-0.569
PM7_COSMO_Area_square_ang	194.13
PM7_COSMO_Volue_cubic_ang	202.38
PM7_Electron_Affinity_ev	0.569
PM7_Ionization_Energy_ev	8.064
PM7_Energy_Gap_ev	7.495
PM7_Global_Hardness_ev	3.7475
PM7_Global_Softness_ev	0.266844563042028
PM7_Chemical_Potential_ev	-4.3165
PM7_Electronigativity_ev	4.3165
PM7_Back_Donation_Energy_ev	-0.936875
PM7_Electrophilicity_ev	2.485946931287525
OPENEYE_Name	heptalene
SMILES	C1=CC=C2C=CC=CC=C2C=C1
Canonical_SMILES	C1=CC=C2C(=CC=CC=C2)C=C1
InChI	1/C12H10/c1-3-7-11-9-5-2-6-10-12(11)8-4-1/h1-10H
InChI_3D	1S/C12H10/c1-3-7-11-9-5-2-6-10-12(11)8-4-1/h1-10H
AuxInfo	1/0/N:1,2,3,5,6,4,9,7,8,10,12,11/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)/rA:22nCCCCCCCCCCCCHHHHHHHHHH/rB:;d1;d2;s1;s2;d5;d6;s3;s4;s7d10;s8d9s11;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;/rC:;4.3968,.0094,0;.4305,-.9029,0;3.9611,.9143,0;.4329,.9045,0;3.9656,-.9005,0;1.411,1.1275,0;2.9842,-1.1282,0;1.4062,-1.122,0;2.9805,1.1308,0;2.1945,.4995,0;2.1945,-.5016,0;-.5,.0004,0;4.8968,.0109,0;.1187,-1.2938,0;4.2715,1.3063,0;.1207,1.2951,0;4.2793,-1.2899,0;1.5229,1.6148,0;2.8744,-1.616,0;1.5167,-1.6096,0;2.8667,1.6177,0;
Duplicates	ChEBI33077
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33077.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33077.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33077.sdf