CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI33014_t0 (10460)

Formula C₈H₈

MW 104.15

InChIKey TXWRERCHRDBNLG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 16

Number_Heavy_Atoms 8

Number_Rings 5

Number_Bonds 20

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 0.85

logP 0.984

PSA 0

MR 30

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 134.90233

PM7_Total_Energy_ev -1085.56448

PM7_Electronic_Energy_ev -5556.97426

PM7_Dipole_Debye 0.00109

PM7_Point_Group Oh

PM7_HOMO_Energy_ev -10.553

PM7_LUMO_Energy_ev 2.897

PM7_COSMO_Area_square_ang 132.59

PM7_COSMO_Volue_cubic_ang 127.06

PM7_Electron_Affinity_ev -2.897

PM7_Ionization_Energy_ev 10.553

PM7_Energy_Gap_ev 13.45

PM7_Global_Hardness_ev 6.725

PM7_Global_Softness_ev 0.14869888475836432

PM7_Chemical_Potential_ev -3.828

PM7_Electronigativity_ev 3.828

PM7_Back_Donation_Energy_ev -1.68125

PM7_Electrophilicity_ev 1.0894857992565057

OPENEYE_Name cubane

SMILES C12C3C4C1C5C2C3C45

Canonical_SMILES [C@@H]12[C@@H]3[C@@H]4[C@H]2[C@@H]2[C@H]1[C@H]3[C@H]42

InChI 1/C8H8/c1-2-5-3(1)7-4(1)6(2)8(5)7/h1-8H

InChI_3D 1S/C8H8/c1-2-5-3(1)7-4(1)6(2)8(5)7/h1-8H/t1-,2+,3-,4+,5+,6-,7+,8-

AuxInfo 1/0/N:1,2,3,4,5,6,7,8/E:(1,2,3,4,5,6,7,8)/rA:16nCCCCCCCCHHHHHHHH/rB:s1;s1;s1;s2s3;s2s4;s3s4;s5s6s7;s1;s2;s3;s4;s5;s6;s7;s8;/rC:;0,1.0051,0;1.0051,0,0;.7057,.7209,0;1.0051,1.0051,0;.7057,1.726,0;1.7108,.7209,0;1.7057,1.726,0;-.3536,-.3536,0;-.463,1.194,0;1.1989,-.4609,0;.3559,.3636,0;.8105,1.4657,0;.5119,2.1869,0;2.1742,.5332,0;2.0584,2.0804,0;

Duplicates ChEBI33014_t0;ChEBI33014_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33014_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33014_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33014_t0.sdf

Formula	C₈H₈
MW	104.15
InChIKey	TXWRERCHRDBNLG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	16
Number_Heavy_Atoms	8
Number_Rings	5
Number_Bonds	20
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	0.85
logP	0.984
PSA	0
MR	30
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	134.90233
PM7_Total_Energy_ev	-1085.56448
PM7_Electronic_Energy_ev	-5556.97426
PM7_Dipole_Debye	0.00109
PM7_Point_Group	Oh
PM7_HOMO_Energy_ev	-10.553
PM7_LUMO_Energy_ev	2.897
PM7_COSMO_Area_square_ang	132.59
PM7_COSMO_Volue_cubic_ang	127.06
PM7_Electron_Affinity_ev	-2.897
PM7_Ionization_Energy_ev	10.553
PM7_Energy_Gap_ev	13.45
PM7_Global_Hardness_ev	6.725
PM7_Global_Softness_ev	0.14869888475836432
PM7_Chemical_Potential_ev	-3.828
PM7_Electronigativity_ev	3.828
PM7_Back_Donation_Energy_ev	-1.68125
PM7_Electrophilicity_ev	1.0894857992565057
OPENEYE_Name	cubane
SMILES	C12C3C4C1C5C2C3C45
Canonical_SMILES	[C@@H]12[C@@H]3[C@@H]4[C@H]2[C@@H]2[C@H]1[C@H]3[C@H]42
InChI	1/C8H8/c1-2-5-3(1)7-4(1)6(2)8(5)7/h1-8H
InChI_3D	1S/C8H8/c1-2-5-3(1)7-4(1)6(2)8(5)7/h1-8H/t1-,2+,3-,4+,5+,6-,7+,8-
AuxInfo	1/0/N:1,2,3,4,5,6,7,8/E:(1,2,3,4,5,6,7,8)/rA:16nCCCCCCCCHHHHHHHH/rB:s1;s1;s1;s2s3;s2s4;s3s4;s5s6s7;s1;s2;s3;s4;s5;s6;s7;s8;/rC:;0,1.0051,0;1.0051,0,0;.7057,.7209,0;1.0051,1.0051,0;.7057,1.726,0;1.7108,.7209,0;1.7057,1.726,0;-.3536,-.3536,0;-.463,1.194,0;1.1989,-.4609,0;.3559,.3636,0;.8105,1.4657,0;.5119,2.1869,0;2.1742,.5332,0;2.0584,2.0804,0;
Duplicates	ChEBI33014_t0;ChEBI33014_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33014_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33014_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33014_t0.sdf