CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI36530 (11871)

Formula C₁₅H₂₆

MW 206.37

InChIKey JJTQQGNEXQKQRF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 15

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 5

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 6.07

logP 4.4949

PSA 0

MR 67.357

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -43.20564

PM7_Total_Energy_ev -2194.61677

PM7_Electronic_Energy_ev -17824.14561

PM7_Dipole_Debye 0.11975

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.255

PM7_LUMO_Energy_ev 3.587

PM7_COSMO_Area_square_ang 242.95

PM7_COSMO_Volue_cubic_ang 296.39

PM7_Electron_Affinity_ev -3.587

PM7_Ionization_Energy_ev 10.255

PM7_Energy_Gap_ev 13.842

PM7_Global_Hardness_ev 6.921

PM7_Global_Softness_ev 0.14448779078167895

PM7_Chemical_Potential_ev -3.334

PM7_Electronigativity_ev 3.334

PM7_Back_Donation_Energy_ev -1.73025

PM7_Electrophilicity_ev 0.8030310648750181

OPENEYE_Name (1~{S},2~{R},5~{S},7~{S},8~{R})-2,6,6,8-tetramethyltricyclo[5.3.1.0^{1,5}]undecane

SMILES C1CC(C23C1C(C(C2)C(CC3)C)(C)C)C

Canonical_SMILES C[C@@H]1CC[C@@]23C[C@@H]1C(C)(C)[C@@H]2CC[C@H]3C

InChI 1/C15H26/c1-10-7-8-15-9-12(10)14(3,4)13(15)6-5-11(15)2/h10-13H,5-9H2,1-4H3

InChI_3D 1S/C15H26/c1-10-7-8-15-9-12(10)14(3,4)13(15)6-5-11(15)2/h10-13H,5-9H2,1-4H3/t10-,11-,12+,13+,15+/m1/s1

AuxInfo 1/0/N:12,13,14,15,2,1,3,4,5,8,9,7,6,11,10/E:(3,4)/rA:41cCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;;s1;s5;s3s7;s2;s4s5s6s9;s6s7;s8;s9;s11;s11;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:-3.0922,-1.2713,0;-2.5504,-2.1286,0;;-.4994,-.8708,0;-.9017,-.0569,0;-2.4442,-.491,0;-1.5019,.8712,0;-.4965,.8712,0;-1.5676,-1.8782,0;-1.5019,-.8662,0;-2.436,.5089,0;1.1502,1.4636,0;-1.3152,-3.6099,0;-4.1739,.3031,0;-2.8587,2.2071,0;-3.4846,-1.5811,0;-3.4414,-.9134,0;-2.377,-2.5976,0;-2.9987,-2.3501,0;.3839,.3203,0;.383,-.3214,0;-.0295,-1.0416,0;-.5873,-1.363,0;-.5172,.2628,0;-.5385,-.4005,0;-2.9138,-.3193,0;-1.5939,1.3627,0;-.5824,1.3638,0;-1.068,-1.8582,0;1.3194,.9931,0;.9809,1.9341,0;1.6207,1.6328,0;-.8205,-3.5378,0;-1.81,-3.682,0;-1.2431,-4.1047,0;-4.1151,-.1934,0;-4.2327,.7996,0;-4.6704,.2443,0;-2.3735,2.3279,0;-3.3439,2.0863,0;-2.9794,2.6923,0;

Duplicates ChEBI36530

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36530.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36530.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36530.sdf

Formula	C₁₅H₂₆
MW	206.37
InChIKey	JJTQQGNEXQKQRF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	15
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	5
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	6.07
logP	4.4949
PSA	0
MR	67.357
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-43.20564
PM7_Total_Energy_ev	-2194.61677
PM7_Electronic_Energy_ev	-17824.14561
PM7_Dipole_Debye	0.11975
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.255
PM7_LUMO_Energy_ev	3.587
PM7_COSMO_Area_square_ang	242.95
PM7_COSMO_Volue_cubic_ang	296.39
PM7_Electron_Affinity_ev	-3.587
PM7_Ionization_Energy_ev	10.255
PM7_Energy_Gap_ev	13.842
PM7_Global_Hardness_ev	6.921
PM7_Global_Softness_ev	0.14448779078167895
PM7_Chemical_Potential_ev	-3.334
PM7_Electronigativity_ev	3.334
PM7_Back_Donation_Energy_ev	-1.73025
PM7_Electrophilicity_ev	0.8030310648750181
OPENEYE_Name	(1~{S},2~{R},5~{S},7~{S},8~{R})-2,6,6,8-tetramethyltricyclo[5.3.1.0^{1,5}]undecane
SMILES	C1CC(C23C1C(C(C2)C(CC3)C)(C)C)C
Canonical_SMILES	C[C@@H]1CC[C@@]23C[C@@H]1C(C)(C)[C@@H]2CC[C@H]3C
InChI	1/C15H26/c1-10-7-8-15-9-12(10)14(3,4)13(15)6-5-11(15)2/h10-13H,5-9H2,1-4H3
InChI_3D	1S/C15H26/c1-10-7-8-15-9-12(10)14(3,4)13(15)6-5-11(15)2/h10-13H,5-9H2,1-4H3/t10-,11-,12+,13+,15+/m1/s1
AuxInfo	1/0/N:12,13,14,15,2,1,3,4,5,8,9,7,6,11,10/E:(3,4)/rA:41cCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;;s1;s5;s3s7;s2;s4s5s6s9;s6s7;s8;s9;s11;s11;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:-3.0922,-1.2713,0;-2.5504,-2.1286,0;;-.4994,-.8708,0;-.9017,-.0569,0;-2.4442,-.491,0;-1.5019,.8712,0;-.4965,.8712,0;-1.5676,-1.8782,0;-1.5019,-.8662,0;-2.436,.5089,0;1.1502,1.4636,0;-1.3152,-3.6099,0;-4.1739,.3031,0;-2.8587,2.2071,0;-3.4846,-1.5811,0;-3.4414,-.9134,0;-2.377,-2.5976,0;-2.9987,-2.3501,0;.3839,.3203,0;.383,-.3214,0;-.0295,-1.0416,0;-.5873,-1.363,0;-.5172,.2628,0;-.5385,-.4005,0;-2.9138,-.3193,0;-1.5939,1.3627,0;-.5824,1.3638,0;-1.068,-1.8582,0;1.3194,.9931,0;.9809,1.9341,0;1.6207,1.6328,0;-.8205,-3.5378,0;-1.81,-3.682,0;-1.2431,-4.1047,0;-4.1151,-.1934,0;-4.2327,.7996,0;-4.6704,.2443,0;-2.3735,2.3279,0;-3.3439,2.0863,0;-2.9794,2.6923,0;
Duplicates	ChEBI36530
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36530.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36530.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36530.sdf