CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38223 (12285)

Formula C₁₄H₂₀

MW 188.31

InChIKey ZICQBHNGXDOVJF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 14

Number_Rings 5

Number_Bonds 38

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 4.15

logP 3.3246

PSA 0

MR 58.842

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -31.08145

PM7_Total_Energy_ev -1991.10533

PM7_Electronic_Energy_ev -15321.17261

PM7_Dipole_Debye 0.00022

PM7_Point_Group D3d

PM7_HOMO_Energy_ev -9.906

PM7_LUMO_Energy_ev 3.736

PM7_COSMO_Area_square_ang 202.43

PM7_COSMO_Volue_cubic_ang 238.71

PM7_Electron_Affinity_ev -3.736

PM7_Ionization_Energy_ev 9.906

PM7_Energy_Gap_ev 13.642

PM7_Global_Hardness_ev 6.821

PM7_Global_Softness_ev 0.14660606949127694

PM7_Chemical_Potential_ev -3.085

PM7_Electronigativity_ev 3.085

PM7_Back_Donation_Energy_ev -1.70525

PM7_Electrophilicity_ev 0.6976414748570591

OPENEYE_Name pentacyclo[7.3.1.1^{4,12}.0^{2,7}.0^{6,11}]tetradecane

SMILES C1C2CC3C4C1C5CC(C4)CC3C5C2

Canonical_SMILES C1[C@@H]2C[C@@H]3[C@@H]4[C@H]1[C@@H]1[C@H](C2)[C@H]3C[C@@H](C1)C4

InChI 1/C14H20/c1-7-2-12-10-4-8-5-11(9(1)10)13(3-7)14(12)6-8/h7-14H,1-6H2

InChI_3D 1S/C14H20/c1-7-2-12-10-4-8-5-11(9(1)10)13(3-7)14(12)6-8/h7-14H,1-6H2/t7-,8-,9+,10+,11-,12-,13+,14+

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,12,13,10,11,14/E:(1,2,3,4,5,6)(7,8)(9,10,11,12,13,14)/rA:34nCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s2s3;s4s5s6;s1;s2;s3;s4s9s10;s5s9s11;s6s10s11;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s10;s11;s12;s13;s14;/rC:;-.2702,.6589,0;.7256,1.9858,0;-3.1154,.389,0;-2.0585,1.8092,0;-2.2732,2.3431,0;.7178,.9039,0;-3.1154,1.5285,0;-.9944,.3945,0;-1.21,1.0004,0;-.2626,2.39,0;-2.0572,.0972,0;-.9978,1.5208,0;-1.2158,2.0568,0;.4201,-.2712,0;-.2289,-.4445,0;-.0006,.2378,0;-.5826,.2685,0;.8547,2.4688,0;1.2211,1.9189,0;-3.2046,-.103,0;-3.6134,.4338,0;-2.3442,2.2195,0;-1.7704,2.2179,0;-2.6793,2.6348,0;-2.0586,2.7947,0;1.1893,.7375,0;-3.5757,1.7237,0;-1.0206,-.1048,0;-1.6754,1.1831,0;-.2496,2.8898,0;-2.0563,-.4028,0;-.528,1.3496,0;-1.2338,2.5565,0;

Duplicates ChEBI38223

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38223.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38223.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38223.sdf

Formula	C₁₄H₂₀
MW	188.31
InChIKey	ZICQBHNGXDOVJF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	14
Number_Rings	5
Number_Bonds	38
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	4.15
logP	3.3246
PSA	0
MR	58.842
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-31.08145
PM7_Total_Energy_ev	-1991.10533
PM7_Electronic_Energy_ev	-15321.17261
PM7_Dipole_Debye	0.00022
PM7_Point_Group	D3d
PM7_HOMO_Energy_ev	-9.906
PM7_LUMO_Energy_ev	3.736
PM7_COSMO_Area_square_ang	202.43
PM7_COSMO_Volue_cubic_ang	238.71
PM7_Electron_Affinity_ev	-3.736
PM7_Ionization_Energy_ev	9.906
PM7_Energy_Gap_ev	13.642
PM7_Global_Hardness_ev	6.821
PM7_Global_Softness_ev	0.14660606949127694
PM7_Chemical_Potential_ev	-3.085
PM7_Electronigativity_ev	3.085
PM7_Back_Donation_Energy_ev	-1.70525
PM7_Electrophilicity_ev	0.6976414748570591
OPENEYE_Name	pentacyclo[7.3.1.1^{4,12}.0^{2,7}.0^{6,11}]tetradecane
SMILES	C1C2CC3C4C1C5CC(C4)CC3C5C2
Canonical_SMILES	C1[C@@H]2C[C@@H]3[C@@H]4[C@H]1[C@@H]1[C@H](C2)[C@H]3C[C@@H](C1)C4
InChI	1/C14H20/c1-7-2-12-10-4-8-5-11(9(1)10)13(3-7)14(12)6-8/h7-14H,1-6H2
InChI_3D	1S/C14H20/c1-7-2-12-10-4-8-5-11(9(1)10)13(3-7)14(12)6-8/h7-14H,1-6H2/t7-,8-,9+,10+,11-,12-,13+,14+
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,12,13,10,11,14/E:(1,2,3,4,5,6)(7,8)(9,10,11,12,13,14)/rA:34nCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s2s3;s4s5s6;s1;s2;s3;s4s9s10;s5s9s11;s6s10s11;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s10;s11;s12;s13;s14;/rC:;-.2702,.6589,0;.7256,1.9858,0;-3.1154,.389,0;-2.0585,1.8092,0;-2.2732,2.3431,0;.7178,.9039,0;-3.1154,1.5285,0;-.9944,.3945,0;-1.21,1.0004,0;-.2626,2.39,0;-2.0572,.0972,0;-.9978,1.5208,0;-1.2158,2.0568,0;.4201,-.2712,0;-.2289,-.4445,0;-.0006,.2378,0;-.5826,.2685,0;.8547,2.4688,0;1.2211,1.9189,0;-3.2046,-.103,0;-3.6134,.4338,0;-2.3442,2.2195,0;-1.7704,2.2179,0;-2.6793,2.6348,0;-2.0586,2.7947,0;1.1893,.7375,0;-3.5757,1.7237,0;-1.0206,-.1048,0;-1.6754,1.1831,0;-.2496,2.8898,0;-2.0563,-.4028,0;-.528,1.3496,0;-1.2338,2.5565,0;
Duplicates	ChEBI38223
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38223.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38223.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38223.sdf