CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI35784 (11647)

Formula C₁₅H₂₆

MW 206.37

InChIKey MKGHZTWCWRGKCY-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 -27.57715

PM7_Total_Energy_ev -2193.93346

PM7_Electronic_Energy_ev -17638.08266

PM7_Dipole_Debye 0.25892

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.749

PM7_LUMO_Energy_ev 2.76

PM7_COSMO_Area_square_ang 245.67

PM7_COSMO_Volue_cubic_ang 297.94

PM7_Electron_Affinity_ev -2.76

PM7_Ionization_Energy_ev 9.749

PM7_Energy_Gap_ev 12.509

PM7_Global_Hardness_ev 6.2545

PM7_Global_Softness_ev 0.1598848828843233

PM7_Chemical_Potential_ev -3.4945

PM7_Electronigativity_ev 3.4945

PM7_Back_Donation_Energy_ev -1.563625

PM7_Electrophilicity_ev 0.9762195419298105

OPENEYE_Name (1~{a}~{R},3~{a}~{R},7~{R},7~{a}~{S},7~{b}~{S})-1,1,7,7~{a}-tetramethyl-2,3,3~{a},4,5,6,7,7~{b}-octahydro-1~{a}~{H}-cyclopropa[a]naphthalene

SMILES C1CC2CCC3C(C2(C(C1)C)C)C3(C)C

Canonical_SMILES C[C@@H]1CCC[C@H]2[C@@]1(C)[C@H]1[C@H](C1(C)C)CC2

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

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

AuxInfo 1/0/N:12,14,15,13,1,5,2,3,4,9,6,7,8,11,10/E:(2,3)/rA:41cCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;s1;s2s3;s4;s7;s5;s6s8s9;s7s8;s9;s10;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:;.8635,-.5043,0;2.6012,-.5162,0;3.4769,-.0205,0;.0051,1.0055,0;1.7368,-.0104,0;3.4782,.9874,0;2.6129,1.4979,0;.8736,1.5066,0;1.7426,.9967,0;3.4876,1.992,0;-.2479,2.85,0;1.7497,2.7467,0;2.9045,3.642,0;5.2138,2.2797,0;-.1734,-.469,0;-.492,.0893,0;1.182,-.8898,0;.5397,-.8853,0;2.9197,-.9017,0;2.2772,-.8971,0;3.9696,.0645,0;3.645,-.4914,0;-.4876,.9204,0;-.165,1.4757,0;1.3056,.2428,0;3.9782,.9847,0;2.6103,.9979,0;1.1968,1.8881,0;-.6317,2.5296,0;.136,3.1704,0;-.5683,3.2339,0;1.2497,2.7487,0;2.2497,2.7447,0;1.7517,3.2467,0;2.4331,3.4754,0;3.376,3.8086,0;2.7379,4.1134,0;5.1316,2.7729,0;5.296,1.7865,0;5.707,2.3619,0;

Duplicates ChEBI35784

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35784.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35784.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35784.sdf

Formula	C₁₅H₂₆
MW	206.37
InChIKey	MKGHZTWCWRGKCY-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	-27.57715
PM7_Total_Energy_ev	-2193.93346
PM7_Electronic_Energy_ev	-17638.08266
PM7_Dipole_Debye	0.25892
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.749
PM7_LUMO_Energy_ev	2.76
PM7_COSMO_Area_square_ang	245.67
PM7_COSMO_Volue_cubic_ang	297.94
PM7_Electron_Affinity_ev	-2.76
PM7_Ionization_Energy_ev	9.749
PM7_Energy_Gap_ev	12.509
PM7_Global_Hardness_ev	6.2545
PM7_Global_Softness_ev	0.1598848828843233
PM7_Chemical_Potential_ev	-3.4945
PM7_Electronigativity_ev	3.4945
PM7_Back_Donation_Energy_ev	-1.563625
PM7_Electrophilicity_ev	0.9762195419298105
OPENEYE_Name	(1~{a}~{R},3~{a}~{R},7~{R},7~{a}~{S},7~{b}~{S})-1,1,7,7~{a}-tetramethyl-2,3,3~{a},4,5,6,7,7~{b}-octahydro-1~{a}~{H}-cyclopropa[a]naphthalene
SMILES	C1CC2CCC3C(C2(C(C1)C)C)C3(C)C
Canonical_SMILES	C[C@@H]1CCC[C@H]2[C@@]1(C)[C@H]1[C@H](C1(C)C)CC2
InChI	1/C15H26/c1-10-6-5-7-11-8-9-12-13(14(12,2)3)15(10,11)4/h10-13H,5-9H2,1-4H3
InChI_3D	1S/C15H26/c1-10-6-5-7-11-8-9-12-13(14(12,2)3)15(10,11)4/h10-13H,5-9H2,1-4H3/t10-,11-,12-,13+,15+/m1/s1
AuxInfo	1/0/N:12,14,15,13,1,5,2,3,4,9,6,7,8,11,10/E:(2,3)/rA:41cCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;s1;s2s3;s4;s7;s5;s6s8s9;s7s8;s9;s10;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:;.8635,-.5043,0;2.6012,-.5162,0;3.4769,-.0205,0;.0051,1.0055,0;1.7368,-.0104,0;3.4782,.9874,0;2.6129,1.4979,0;.8736,1.5066,0;1.7426,.9967,0;3.4876,1.992,0;-.2479,2.85,0;1.7497,2.7467,0;2.9045,3.642,0;5.2138,2.2797,0;-.1734,-.469,0;-.492,.0893,0;1.182,-.8898,0;.5397,-.8853,0;2.9197,-.9017,0;2.2772,-.8971,0;3.9696,.0645,0;3.645,-.4914,0;-.4876,.9204,0;-.165,1.4757,0;1.3056,.2428,0;3.9782,.9847,0;2.6103,.9979,0;1.1968,1.8881,0;-.6317,2.5296,0;.136,3.1704,0;-.5683,3.2339,0;1.2497,2.7487,0;2.2497,2.7447,0;1.7517,3.2467,0;2.4331,3.4754,0;3.376,3.8086,0;2.7379,4.1134,0;5.1316,2.7729,0;5.296,1.7865,0;5.707,2.3619,0;
Duplicates	ChEBI35784
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35784.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35784.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35784.sdf