CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI10216 (4681)

Formula C₁₅H₂₄

MW 204.35

InChIKey IRAQOCYXUMOFCW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 15

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 4

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 4.98

logP 4.415

PSA 0

MR 66.883

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -26.97831

PM7_Total_Energy_ev -2167.26554

PM7_Electronic_Energy_ev -17073.80705

PM7_Dipole_Debye 0.32066

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.034

PM7_LUMO_Energy_ev 1.433

PM7_COSMO_Area_square_ang 241.45

PM7_COSMO_Volue_cubic_ang 290.64

PM7_Electron_Affinity_ev -1.433

PM7_Ionization_Energy_ev 9.034

PM7_Energy_Gap_ev 10.467

PM7_Global_Hardness_ev 5.2335

PM7_Global_Softness_ev 0.19107671730199674

PM7_Chemical_Potential_ev -3.8005

PM7_Electronigativity_ev 3.8005

PM7_Back_Donation_Energy_ev -1.308375

PM7_Electrophilicity_ev 1.37993696856788

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

SMILES C1=C(C2CC3(C1)C(C2(C)C)CCC3C)C

Canonical_SMILES CC1=CC[C@@]23C[C@@H]1C(C)(C)[C@@H]2CC[C@H]3C

InChI 1/C15H24/c1-10-7-8-15-9-12(10)14(3,4)13(15)6-5-11(15)2/h7,11-13H,5-6,8-9H2,1-4H3

InChI_3D 1S/C15H24/c1-10-7-8-15-9-12(10)14(3,4)13(15)6-5-11(15)2/h7,11-13H,5-6,8-9H2,1-4H3/t11-,12+,13+,15+/m1/s1

AuxInfo 1/0/N:12,13,14,15,5,4,1,3,6,2,9,7,8,11,10/E:(3,4)/rA:39cCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s4;;s2s6;s4;s5;s3s6s8s9;s7s8;s2;s9;s11;s11;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;-.4965,.8712,0;-.4994,-.8708,0;-3.0922,-1.2713,0;-2.5504,-2.1286,0;-.9017,-.0569,0;-1.5019,.8712,0;-2.4442,-.491,0;-1.5676,-1.8782,0;-1.5019,-.8662,0;-2.436,.5089,0;.0059,1.7358,0;-1.3152,-3.6099,0;-4.1739,.3031,0;-2.8587,2.2071,0;.5,-.0007,0;-.0295,-1.0416,0;-.5873,-1.363,0;-3.4846,-1.5811,0;-3.4414,-.9134,0;-2.377,-2.5976,0;-2.9987,-2.3501,0;-.5172,.2628,0;-.5385,-.4005,0;-1.5939,1.3627,0;-2.9138,-.3193,0;-1.068,-1.8582,0;-.4264,1.987,0;.4382,1.4846,0;.2571,2.1681,0;-.8205,-3.5378,0;-1.81,-3.682,0;-1.2431,-4.1047,0;-4.2327,.7996,0;-4.1151,-.1934,0;-4.6704,.2443,0;-3.3439,2.0863,0;-2.3735,2.3279,0;-2.9794,2.6923,0;

Duplicates ChEBI10216

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10216.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10216.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10216.sdf

Formula	C₁₅H₂₄
MW	204.35
InChIKey	IRAQOCYXUMOFCW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	15
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	4
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	4.98
logP	4.415
PSA	0
MR	66.883
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-26.97831
PM7_Total_Energy_ev	-2167.26554
PM7_Electronic_Energy_ev	-17073.80705
PM7_Dipole_Debye	0.32066
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.034
PM7_LUMO_Energy_ev	1.433
PM7_COSMO_Area_square_ang	241.45
PM7_COSMO_Volue_cubic_ang	290.64
PM7_Electron_Affinity_ev	-1.433
PM7_Ionization_Energy_ev	9.034
PM7_Energy_Gap_ev	10.467
PM7_Global_Hardness_ev	5.2335
PM7_Global_Softness_ev	0.19107671730199674
PM7_Chemical_Potential_ev	-3.8005
PM7_Electronigativity_ev	3.8005
PM7_Back_Donation_Energy_ev	-1.308375
PM7_Electrophilicity_ev	1.37993696856788
OPENEYE_Name	(1~{S},2~{R},5~{S},7~{S})-2,6,6,8-tetramethyltricyclo[5.3.1.0^{1,5}]undec-8-ene
SMILES	C1=C(C2CC3(C1)C(C2(C)C)CCC3C)C
Canonical_SMILES	CC1=CC[C@@]23C[C@@H]1C(C)(C)[C@@H]2CC[C@H]3C
InChI	1/C15H24/c1-10-7-8-15-9-12(10)14(3,4)13(15)6-5-11(15)2/h7,11-13H,5-6,8-9H2,1-4H3
InChI_3D	1S/C15H24/c1-10-7-8-15-9-12(10)14(3,4)13(15)6-5-11(15)2/h7,11-13H,5-6,8-9H2,1-4H3/t11-,12+,13+,15+/m1/s1
AuxInfo	1/0/N:12,13,14,15,5,4,1,3,6,2,9,7,8,11,10/E:(3,4)/rA:39cCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s4;;s2s6;s4;s5;s3s6s8s9;s7s8;s2;s9;s11;s11;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;-.4965,.8712,0;-.4994,-.8708,0;-3.0922,-1.2713,0;-2.5504,-2.1286,0;-.9017,-.0569,0;-1.5019,.8712,0;-2.4442,-.491,0;-1.5676,-1.8782,0;-1.5019,-.8662,0;-2.436,.5089,0;.0059,1.7358,0;-1.3152,-3.6099,0;-4.1739,.3031,0;-2.8587,2.2071,0;.5,-.0007,0;-.0295,-1.0416,0;-.5873,-1.363,0;-3.4846,-1.5811,0;-3.4414,-.9134,0;-2.377,-2.5976,0;-2.9987,-2.3501,0;-.5172,.2628,0;-.5385,-.4005,0;-1.5939,1.3627,0;-2.9138,-.3193,0;-1.068,-1.8582,0;-.4264,1.987,0;.4382,1.4846,0;.2571,2.1681,0;-.8205,-3.5378,0;-1.81,-3.682,0;-1.2431,-4.1047,0;-4.2327,.7996,0;-4.1151,-.1934,0;-4.6704,.2443,0;-3.3439,2.0863,0;-2.3735,2.3279,0;-2.9794,2.6923,0;
Duplicates	ChEBI10216
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10216.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10216.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10216.sdf