CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193072 (106512)

Formula C₁₅H₂₄

MW 204.35

InChIKey RTONMYLSQISFQA-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 1

XLogP3 0

XLogP 5.63

logP 4.5591

PSA 0

MR 66.623

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -19.31633

PM7_Total_Energy_ev -2166.9141

PM7_Electronic_Energy_ev -17385.73643

PM7_Dipole_Debye 1.12149

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.484

PM7_LUMO_Energy_ev 1.327

PM7_COSMO_Area_square_ang 231.66

PM7_COSMO_Volue_cubic_ang 285.56

PM7_Electron_Affinity_ev -1.327

PM7_Ionization_Energy_ev 9.484

PM7_Energy_Gap_ev 10.811

PM7_Global_Hardness_ev 5.4055

PM7_Global_Softness_ev 0.18499676255665526

PM7_Chemical_Potential_ev -4.0785

PM7_Electronigativity_ev 4.0785

PM7_Back_Donation_Energy_ev -1.351375

PM7_Electrophilicity_ev 1.5386330820460643

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

SMILES C1(=C)CCC2(CC1C3(C2(CCC3)C)C)C

Canonical_SMILES C=C1CC[C@]2(C[C@@H]1[C@@]1(C)CCC[C@@]21C)C

InChI 1/C15H24/c1-11-6-9-13(2)10-12(11)14(3)7-5-8-15(13,14)4/h12H,1,5-10H2,2-4H3

InChI_3D 1S/C15H24/c1-11-6-9-13(2)10-12(11)14(3)7-5-8-15(13,14)4/h12H,1,5-10H2,2-4H3/t12-,13-,14+,15-/m0/s1

AuxInfo 1/0/N:2,13,14,15,5,3,6,7,4,8,1,9,10,11,12/rA:39cCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s3;;s5;s5;;s1s8;s4s8;s6s9;s7s10s11;s10;s11;s12;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:-.4985,-.8692,0;.0008,-1.7357,0;;-.4956,.8696,0;-3.98,.0225,0;-3.3989,-.7949,0;-3.3821,.8278,0;-.9001,-.0569,0;-1.4992,-.8646,0;-1.4992,.8696,0;-2.4419,-.4949,0;-2.4315,.508,0;-1.8211,2.5897,0;-2.5031,-2.2438,0;-2.4542,1.5077,0;.5008,-1.7361,0;-.2496,-2.1685,0;.3839,.3203,0;.383,-.3214,0;-.5815,1.3622,0;-.0251,1.0389,0;-4.355,-.3082,0;-4.3481,.3609,0;-3.2003,-1.2538,0;-3.8345,-1.0404,0;-3.8125,1.0823,0;-3.174,1.2824,0;-.5156,.2627,0;-.5369,-.4005,0;-1.5932,-1.3557,0;-2.3126,2.4978,0;-1.3296,2.6817,0;-1.9131,3.0812,0;-2.0034,-2.2613,0;-3.0028,-2.2263,0;-2.5206,-2.7435,0;-2.9541,1.4964,0;-1.9544,1.5191,0;-2.4656,2.0076,0;

Duplicates ChEBI193072;ChEBI193086

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193072.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193072.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193072.sdf

Formula	C₁₅H₂₄
MW	204.35
InChIKey	RTONMYLSQISFQA-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	1
XLogP3	0
XLogP	5.63
logP	4.5591
PSA	0
MR	66.623
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-19.31633
PM7_Total_Energy_ev	-2166.9141
PM7_Electronic_Energy_ev	-17385.73643
PM7_Dipole_Debye	1.12149
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.484
PM7_LUMO_Energy_ev	1.327
PM7_COSMO_Area_square_ang	231.66
PM7_COSMO_Volue_cubic_ang	285.56
PM7_Electron_Affinity_ev	-1.327
PM7_Ionization_Energy_ev	9.484
PM7_Energy_Gap_ev	10.811
PM7_Global_Hardness_ev	5.4055
PM7_Global_Softness_ev	0.18499676255665526
PM7_Chemical_Potential_ev	-4.0785
PM7_Electronigativity_ev	4.0785
PM7_Back_Donation_Energy_ev	-1.351375
PM7_Electrophilicity_ev	1.5386330820460643
OPENEYE_Name	(1~{S},2~{S},6~{R},7~{S})-1,2,6-trimethyl-8-methylene-tricyclo[5.3.1.0^{2,6}]undecane
SMILES	C1(=C)CCC2(CC1C3(C2(CCC3)C)C)C
Canonical_SMILES	C=C1CC[C@]2(C[C@@H]1[C@@]1(C)CCC[C@@]21C)C
InChI	1/C15H24/c1-11-6-9-13(2)10-12(11)14(3)7-5-8-15(13,14)4/h12H,1,5-10H2,2-4H3
InChI_3D	1S/C15H24/c1-11-6-9-13(2)10-12(11)14(3)7-5-8-15(13,14)4/h12H,1,5-10H2,2-4H3/t12-,13-,14+,15-/m0/s1
AuxInfo	1/0/N:2,13,14,15,5,3,6,7,4,8,1,9,10,11,12/rA:39cCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s3;;s5;s5;;s1s8;s4s8;s6s9;s7s10s11;s10;s11;s12;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:-.4985,-.8692,0;.0008,-1.7357,0;;-.4956,.8696,0;-3.98,.0225,0;-3.3989,-.7949,0;-3.3821,.8278,0;-.9001,-.0569,0;-1.4992,-.8646,0;-1.4992,.8696,0;-2.4419,-.4949,0;-2.4315,.508,0;-1.8211,2.5897,0;-2.5031,-2.2438,0;-2.4542,1.5077,0;.5008,-1.7361,0;-.2496,-2.1685,0;.3839,.3203,0;.383,-.3214,0;-.5815,1.3622,0;-.0251,1.0389,0;-4.355,-.3082,0;-4.3481,.3609,0;-3.2003,-1.2538,0;-3.8345,-1.0404,0;-3.8125,1.0823,0;-3.174,1.2824,0;-.5156,.2627,0;-.5369,-.4005,0;-1.5932,-1.3557,0;-2.3126,2.4978,0;-1.3296,2.6817,0;-1.9131,3.0812,0;-2.0034,-2.2613,0;-3.0028,-2.2263,0;-2.5206,-2.7435,0;-2.9541,1.4964,0;-1.9544,1.5191,0;-2.4656,2.0076,0;
Duplicates	ChEBI193072;ChEBI193086
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193072.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193072.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193072.sdf