CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI36490_s0 (11862)

Formula C₁₅H₂₈

MW 208.39

InChIKey SITKOPDZOGHVLY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 44

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 6.62

logP 4.885

PSA 0

MR 69.731

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -37.97211

PM7_Total_Energy_ev -2221.05029

PM7_Electronic_Energy_ev -17718.10236

PM7_Dipole_Debye 0.17886

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.128

PM7_LUMO_Energy_ev 3.656

PM7_COSMO_Area_square_ang 263.02

PM7_COSMO_Volue_cubic_ang 311.67

PM7_Electron_Affinity_ev -3.656

PM7_Ionization_Energy_ev 10.128

PM7_Energy_Gap_ev 13.784

PM7_Global_Hardness_ev 6.892

PM7_Global_Softness_ev 0.14509576320371445

PM7_Chemical_Potential_ev -3.236

PM7_Electronigativity_ev 3.236

PM7_Back_Donation_Energy_ev -1.723

PM7_Electrophilicity_ev 0.7596993615786419

OPENEYE_Name (1~{R},2~{S},6~{R},9~{S})-2,6,10,10-tetramethylbicyclo[7.2.0]undecane

SMILES C1CC(CCC2C(CC2(C)C)C(C1)C)C

Canonical_SMILES C[C@@H]1CCC[C@@H]([C@@H]2[C@H](CC1)C(C2)(C)C)C

InChI 1/C15H28/c1-11-6-5-7-12(2)13-10-15(3,4)14(13)9-8-11/h11-14H,5-10H2,1-4H3

InChI_3D 1S/C15H28/c1-11-6-5-7-12(2)13-10-15(3,4)14(13)9-8-11/h11-14H,5-10H2,1-4H3/t11-,12+,13-,14+/m1/s1

AuxInfo 1/0/N:12,13,14,15,1,3,4,5,2,6,9,10,8,7,11/E:(3,4)/rA:43cCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;;s2;s6s7;s3s5;s4s8;s6s7;s9;s10;s11;s11;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;.5,-2.8356,0;-.766,-.6428,0;1,0,0;-.4397,-2.4936,0;2.8057,-2.1276,0;1.4397,-2.4936,0;1.9397,-1.6276,0;-.9397,-1.6276,0;1.766,-.6428,0;2.3057,-2.9936,0;-2.5035,-.8422,0;3.5042,-.846,0;3.1717,-3.4936,0;1.8057,-3.8596,0;-.4177,.2748,0;.1434,.479,0;.7986,-3.2367,0;.2014,-3.2367,0;-1.2627,-.7008,0;-.9641,-.1837,0;.8566,.479,0;1.4177,.2748,0;-.4688,-2.9928,0;-.9262,-2.6089,0;3.0557,-1.6946,0;3.2387,-2.3776,0;1.1183,-2.1106,0;2.0691,-2.1106,0;-1.2828,-1.9913,0;1.9641,-.1837,0;-2.7279,-1.289,0;-2.2792,-.3954,0;-2.9504,-.6178,0;3.4462,-1.3426,0;3.5623,-.3493,0;4.0008,-.904,0;3.4217,-3.0606,0;2.9217,-3.9266,0;3.6048,-3.7436,0;2.2387,-4.1096,0;1.5557,-4.2927,0;1.3727,-3.6096,0;

Duplicates ChEBI36490_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36490_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36490_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36490_s0.sdf

Formula	C₁₅H₂₈
MW	208.39
InChIKey	SITKOPDZOGHVLY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	44
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	6.62
logP	4.885
PSA	0
MR	69.731
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-37.97211
PM7_Total_Energy_ev	-2221.05029
PM7_Electronic_Energy_ev	-17718.10236
PM7_Dipole_Debye	0.17886
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.128
PM7_LUMO_Energy_ev	3.656
PM7_COSMO_Area_square_ang	263.02
PM7_COSMO_Volue_cubic_ang	311.67
PM7_Electron_Affinity_ev	-3.656
PM7_Ionization_Energy_ev	10.128
PM7_Energy_Gap_ev	13.784
PM7_Global_Hardness_ev	6.892
PM7_Global_Softness_ev	0.14509576320371445
PM7_Chemical_Potential_ev	-3.236
PM7_Electronigativity_ev	3.236
PM7_Back_Donation_Energy_ev	-1.723
PM7_Electrophilicity_ev	0.7596993615786419
OPENEYE_Name	(1~{R},2~{S},6~{R},9~{S})-2,6,10,10-tetramethylbicyclo[7.2.0]undecane
SMILES	C1CC(CCC2C(CC2(C)C)C(C1)C)C
Canonical_SMILES	C[C@@H]1CCC[C@@H]([C@@H]2[C@H](CC1)C(C2)(C)C)C
InChI	1/C15H28/c1-11-6-5-7-12(2)13-10-15(3,4)14(13)9-8-11/h11-14H,5-10H2,1-4H3
InChI_3D	1S/C15H28/c1-11-6-5-7-12(2)13-10-15(3,4)14(13)9-8-11/h11-14H,5-10H2,1-4H3/t11-,12+,13-,14+/m1/s1
AuxInfo	1/0/N:12,13,14,15,1,3,4,5,2,6,9,10,8,7,11/E:(3,4)/rA:43cCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;;s2;s6s7;s3s5;s4s8;s6s7;s9;s10;s11;s11;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;.5,-2.8356,0;-.766,-.6428,0;1,0,0;-.4397,-2.4936,0;2.8057,-2.1276,0;1.4397,-2.4936,0;1.9397,-1.6276,0;-.9397,-1.6276,0;1.766,-.6428,0;2.3057,-2.9936,0;-2.5035,-.8422,0;3.5042,-.846,0;3.1717,-3.4936,0;1.8057,-3.8596,0;-.4177,.2748,0;.1434,.479,0;.7986,-3.2367,0;.2014,-3.2367,0;-1.2627,-.7008,0;-.9641,-.1837,0;.8566,.479,0;1.4177,.2748,0;-.4688,-2.9928,0;-.9262,-2.6089,0;3.0557,-1.6946,0;3.2387,-2.3776,0;1.1183,-2.1106,0;2.0691,-2.1106,0;-1.2828,-1.9913,0;1.9641,-.1837,0;-2.7279,-1.289,0;-2.2792,-.3954,0;-2.9504,-.6178,0;3.4462,-1.3426,0;3.5623,-.3493,0;4.0008,-.904,0;3.4217,-3.0606,0;2.9217,-3.9266,0;3.6048,-3.7436,0;2.2387,-4.1096,0;1.5557,-4.2927,0;1.3727,-3.6096,0;
Duplicates	ChEBI36490_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36490_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36490_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36490_s0.sdf