CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI37815 (12165)

Formula C₈H₁₂

MW 108.18

InChIKey ZPWOOKQUDFIEIX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 8

Number_Rings 1

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 2.88

logP 2.344

PSA 0

MR 36.618

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 49.52611

PM7_Total_Energy_ev -1143.05828

PM7_Electronic_Energy_ev -5875.78301

PM7_Dipole_Debye 1.63957

PM7_Point_Group C2

PM7_HOMO_Energy_ev -9.856

PM7_LUMO_Energy_ev 1.459

PM7_COSMO_Area_square_ang 156.47

PM7_COSMO_Volue_cubic_ang 158.45

PM7_Electron_Affinity_ev -1.459

PM7_Ionization_Energy_ev 9.856

PM7_Energy_Gap_ev 11.315

PM7_Global_Hardness_ev 5.6575

PM7_Global_Softness_ev 0.17675651789659744

PM7_Chemical_Potential_ev -4.1985

PM7_Electronigativity_ev 4.1985

PM7_Back_Donation_Energy_ev -1.414375

PM7_Electrophilicity_ev 1.5578791206363234

OPENEYE_Name cyclooctyne

SMILES C1#CCCCCCC1

Canonical_SMILES C1CCCC#CCC1

InChI 1/C8H12/c1-2-4-6-8-7-5-3-1/h1-6H2

InChI_3D 1S/C8H12/c1-2-4-6-8-7-5-3-1/h1-6H2

AuxInfo 1/0/N:7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)/rA:20nCCCCCCCCHHHHHHHHHHHH/rB:t1;s1;s2;s3;s4;s5;s6s7;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;.7158,.7106,0;-.005,-1.005,0;1.7208,.7106,0;.7057,-1.7156,0;2.4316,0,0;1.7107,-1.7156,0;2.4213,-.9999,0;-.2557,-1.4376,0;-.4875,-.874,0;1.5914,1.1936,0;2.1538,.9606,0;.8351,-2.1986,0;.2727,-1.9656,0;2.683,.4322,0;2.9137,-.1327,0;2.1443,-1.9646,0;1.5819,-2.1987,0;2.905,-.8732,0;2.6708,-1.4332,0;

Duplicates ChEBI37815

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37815.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37815.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37815.sdf

Formula	C₈H₁₂
MW	108.18
InChIKey	ZPWOOKQUDFIEIX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	8
Number_Rings	1
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	2.88
logP	2.344
PSA	0
MR	36.618
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	49.52611
PM7_Total_Energy_ev	-1143.05828
PM7_Electronic_Energy_ev	-5875.78301
PM7_Dipole_Debye	1.63957
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-9.856
PM7_LUMO_Energy_ev	1.459
PM7_COSMO_Area_square_ang	156.47
PM7_COSMO_Volue_cubic_ang	158.45
PM7_Electron_Affinity_ev	-1.459
PM7_Ionization_Energy_ev	9.856
PM7_Energy_Gap_ev	11.315
PM7_Global_Hardness_ev	5.6575
PM7_Global_Softness_ev	0.17675651789659744
PM7_Chemical_Potential_ev	-4.1985
PM7_Electronigativity_ev	4.1985
PM7_Back_Donation_Energy_ev	-1.414375
PM7_Electrophilicity_ev	1.5578791206363234
OPENEYE_Name	cyclooctyne
SMILES	C1#CCCCCCC1
Canonical_SMILES	C1CCCC#CCC1
InChI	1/C8H12/c1-2-4-6-8-7-5-3-1/h1-6H2
InChI_3D	1S/C8H12/c1-2-4-6-8-7-5-3-1/h1-6H2
AuxInfo	1/0/N:7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)/rA:20nCCCCCCCCHHHHHHHHHHHH/rB:t1;s1;s2;s3;s4;s5;s6s7;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;.7158,.7106,0;-.005,-1.005,0;1.7208,.7106,0;.7057,-1.7156,0;2.4316,0,0;1.7107,-1.7156,0;2.4213,-.9999,0;-.2557,-1.4376,0;-.4875,-.874,0;1.5914,1.1936,0;2.1538,.9606,0;.8351,-2.1986,0;.2727,-1.9656,0;2.683,.4322,0;2.9137,-.1327,0;2.1443,-1.9646,0;1.5819,-2.1987,0;2.905,-.8732,0;2.6708,-1.4332,0;
Duplicates	ChEBI37815
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37815.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37815.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37815.sdf