CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186137 (2527965)

Formula C₁₅H₂₄

MW 204.35

InChIKey WXGMXZIDGRJJPK-UHFFFAOYNA-N

Entry_Date 2023-09-01

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 5.32

logP 4.415

PSA 0

MR 66.883

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -5.5636

PM7_Total_Energy_ev -2166.34303

PM7_Electronic_Energy_ev -16798.35715

PM7_Dipole_Debye 0.50742

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.605

PM7_LUMO_Energy_ev 1.295

PM7_COSMO_Area_square_ang 248.85

PM7_COSMO_Volue_cubic_ang 297.12

PM7_Electron_Affinity_ev -1.295

PM7_Ionization_Energy_ev 9.605

PM7_Energy_Gap_ev 10.9

PM7_Global_Hardness_ev 5.45

PM7_Global_Softness_ev 0.1834862385321101

PM7_Chemical_Potential_ev -4.155

PM7_Electronigativity_ev 4.155

PM7_Back_Donation_Energy_ev -1.3625

PM7_Electrophilicity_ev 1.583855504587156

OPENEYE_Name (1~{a}~{S},4~{a}~{S},7~{a}~{R},7~{b}~{R})-3,3,7~{b}-trimethyl-5-methylene-1,1~{a},2,4,4~{a},6,7,7~{a}-octahydrocyclopropa[e]azulene

SMILES C1(=C)CCC2C1CC(CC3C2(C3)C)(C)C

Canonical_SMILES C=C1CC[C@@H]2[C@@H]1CC(C)(C)C[C@@H]1[C@@]2(C)C1

InChI 1/C15H24/c1-10-5-6-13-12(10)9-14(2,3)7-11-8-15(11,13)4/h11-13H,1,5-9H2,2-4H3

InChI_3D 1S/C15H24/c1-10-5-6-13-12(10)9-14(2,3)7-11-8-15(11,13)4/h11-13H,1,5-9H2,2-4H3/t11-,12+,13+,15+/m0/s1

AuxInfo 1/0/N:2,14,15,13,3,4,7,6,5,1,10,8,9,12,11/E:(2,3)/rA:39cCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s3;;;;s1s5;s4s8;s6s7;s6s9s10;s5s7;s11;s12;s12;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;-.5878,.809,0;-.309,-.9511,0;.5,-1.5388,0;1.5509,.8346,0;3.1187,-1.7894,0;3.2379,.2014,0;1,0,0;1.309,-.9511,0;3.1037,-.7895,0;2.2453,-1.3024,0;2.5469,.9242,0;1.5096,-2.8903,0;2.0061,2.5886,0;4.0492,1.8218,0;-1.085,.7568,0;-.3844,1.2658,0;-.559,-1.3841,0;-.7658,-.7477,0;.8346,-1.9104,0;.1654,-1.9104,0;1.0828,1.0103,0;1.618,1.33,0;3.6123,-1.8689,0;2.9547,-2.2618,0;3.5134,.6187,0;3.7061,.0257,0;1.4955,-.0671,0;.8335,-.7965,0;2.6864,-.5141,0;1.0559,-2.6801,0;1.9633,-3.1005,0;1.2994,-3.344,0;1.5306,2.4341,0;2.4816,2.7431,0;1.8516,3.0641,0;4.3056,1.3926,0;3.7927,2.251,0;4.4784,2.0782,0;

Duplicates CHEMBL5186137

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186137.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186137.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186137.sdf

Formula	C₁₅H₂₄
MW	204.35
InChIKey	WXGMXZIDGRJJPK-UHFFFAOYNA-N
Entry_Date	2023-09-01
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	5.32
logP	4.415
PSA	0
MR	66.883
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-5.5636
PM7_Total_Energy_ev	-2166.34303
PM7_Electronic_Energy_ev	-16798.35715
PM7_Dipole_Debye	0.50742
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.605
PM7_LUMO_Energy_ev	1.295
PM7_COSMO_Area_square_ang	248.85
PM7_COSMO_Volue_cubic_ang	297.12
PM7_Electron_Affinity_ev	-1.295
PM7_Ionization_Energy_ev	9.605
PM7_Energy_Gap_ev	10.9
PM7_Global_Hardness_ev	5.45
PM7_Global_Softness_ev	0.1834862385321101
PM7_Chemical_Potential_ev	-4.155
PM7_Electronigativity_ev	4.155
PM7_Back_Donation_Energy_ev	-1.3625
PM7_Electrophilicity_ev	1.583855504587156
OPENEYE_Name	(1~{a}~{S},4~{a}~{S},7~{a}~{R},7~{b}~{R})-3,3,7~{b}-trimethyl-5-methylene-1,1~{a},2,4,4~{a},6,7,7~{a}-octahydrocyclopropa[e]azulene
SMILES	C1(=C)CCC2C1CC(CC3C2(C3)C)(C)C
Canonical_SMILES	C=C1CC[C@@H]2[C@@H]1CC(C)(C)C[C@@H]1[C@@]2(C)C1
InChI	1/C15H24/c1-10-5-6-13-12(10)9-14(2,3)7-11-8-15(11,13)4/h11-13H,1,5-9H2,2-4H3
InChI_3D	1S/C15H24/c1-10-5-6-13-12(10)9-14(2,3)7-11-8-15(11,13)4/h11-13H,1,5-9H2,2-4H3/t11-,12+,13+,15+/m0/s1
AuxInfo	1/0/N:2,14,15,13,3,4,7,6,5,1,10,8,9,12,11/E:(2,3)/rA:39cCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s3;;;;s1s5;s4s8;s6s7;s6s9s10;s5s7;s11;s12;s12;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;-.5878,.809,0;-.309,-.9511,0;.5,-1.5388,0;1.5509,.8346,0;3.1187,-1.7894,0;3.2379,.2014,0;1,0,0;1.309,-.9511,0;3.1037,-.7895,0;2.2453,-1.3024,0;2.5469,.9242,0;1.5096,-2.8903,0;2.0061,2.5886,0;4.0492,1.8218,0;-1.085,.7568,0;-.3844,1.2658,0;-.559,-1.3841,0;-.7658,-.7477,0;.8346,-1.9104,0;.1654,-1.9104,0;1.0828,1.0103,0;1.618,1.33,0;3.6123,-1.8689,0;2.9547,-2.2618,0;3.5134,.6187,0;3.7061,.0257,0;1.4955,-.0671,0;.8335,-.7965,0;2.6864,-.5141,0;1.0559,-2.6801,0;1.9633,-3.1005,0;1.2994,-3.344,0;1.5306,2.4341,0;2.4816,2.7431,0;1.8516,3.0641,0;4.3056,1.3926,0;3.7927,2.251,0;4.4784,2.0782,0;
Duplicates	CHEMBL5186137
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186137.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186137.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186137.sdf