CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38853 (12516)

Formula C₁₀H₁₈

MW 138.25

InChIKey NNBZCPXTIHJBJL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 10

Number_Rings 2

Number_Bonds 29

Rotat_Bonds 0

Unbranched_Chain 0

Chiral_Centers 0

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 4.52

logP 3.3668

PSA 0

MR 45.956

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -36.64109

PM7_Total_Energy_ev -1472.3849

PM7_Electronic_Energy_ev -9374.38435

PM7_Dipole_Debye 0.01877

PM7_Point_Group C2

PM7_HOMO_Energy_ev -10.396

PM7_LUMO_Energy_ev 3.879

PM7_COSMO_Area_square_ang 183.16

PM7_COSMO_Volue_cubic_ang 198.55

PM7_Electron_Affinity_ev -3.879

PM7_Ionization_Energy_ev 10.396

PM7_Energy_Gap_ev 14.275

PM7_Global_Hardness_ev 7.1375

PM7_Global_Softness_ev 0.14010507880910683

PM7_Chemical_Potential_ev -3.2585

PM7_Electronigativity_ev 3.2585

PM7_Back_Donation_Energy_ev -1.784375

PM7_Electrophilicity_ev 0.743805411558669

OPENEYE_Name decalin

SMILES C1CCC2CCCCC2C1

Canonical_SMILES C1CC[C@H]2[C@@H](C1)CCCC2

InChI 1/C10H18/c1-2-6-10-8-4-3-7-9(10)5-1/h9-10H,1-8H2

InChI_3D 1S/C10H18/c1-2-6-10-8-4-3-7-9(10)5-1/h9-10H,1-8H2/t9-,10+

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10/E:(1,2,3,4)(5,6,7,8)(9,10)/rA:28nCCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:s1;;s3;s1;s2;s3;s4;s5s7;s6s8s9;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;/rC:;0,1.0057,0;3.4748,.0022,0;3.4735,1.0079,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;2.6012,1.5124,0;1.7371,0,0;1.7358,1.0057,0;-.1701,-.4702,0;-.4925,.0864,0;-.4922,.9179,0;-.1728,1.4749,0;3.9672,.0892,0;3.6455,-.4677,0;3.6445,1.4777,0;3.966,.9214,0;1.1888,-.8813,0;.5468,-.8811,0;.5458,1.8959,0;1.19,1.8959,0;2.925,-.8821,0;2.2825,-.882,0;2.2783,1.8942,0;2.922,1.8959,0;1.3044,.2505,0;2.1697,.7573,0;

Duplicates ChEBI38853;ChEBI38860;ChEBI38863

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38853.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38853.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38853.sdf

Formula	C₁₀H₁₈
MW	138.25
InChIKey	NNBZCPXTIHJBJL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	10
Number_Rings	2
Number_Bonds	29
Rotat_Bonds	0
Unbranched_Chain	0
Chiral_Centers	0
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	4.52
logP	3.3668
PSA	0
MR	45.956
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-36.64109
PM7_Total_Energy_ev	-1472.3849
PM7_Electronic_Energy_ev	-9374.38435
PM7_Dipole_Debye	0.01877
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-10.396
PM7_LUMO_Energy_ev	3.879
PM7_COSMO_Area_square_ang	183.16
PM7_COSMO_Volue_cubic_ang	198.55
PM7_Electron_Affinity_ev	-3.879
PM7_Ionization_Energy_ev	10.396
PM7_Energy_Gap_ev	14.275
PM7_Global_Hardness_ev	7.1375
PM7_Global_Softness_ev	0.14010507880910683
PM7_Chemical_Potential_ev	-3.2585
PM7_Electronigativity_ev	3.2585
PM7_Back_Donation_Energy_ev	-1.784375
PM7_Electrophilicity_ev	0.743805411558669
OPENEYE_Name	decalin
SMILES	C1CCC2CCCCC2C1
Canonical_SMILES	C1CC[C@H]2[C@@H](C1)CCCC2
InChI	1/C10H18/c1-2-6-10-8-4-3-7-9(10)5-1/h9-10H,1-8H2
InChI_3D	1S/C10H18/c1-2-6-10-8-4-3-7-9(10)5-1/h9-10H,1-8H2/t9-,10+
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10/E:(1,2,3,4)(5,6,7,8)(9,10)/rA:28nCCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:s1;;s3;s1;s2;s3;s4;s5s7;s6s8s9;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;/rC:;0,1.0057,0;3.4748,.0022,0;3.4735,1.0079,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;2.6012,1.5124,0;1.7371,0,0;1.7358,1.0057,0;-.1701,-.4702,0;-.4925,.0864,0;-.4922,.9179,0;-.1728,1.4749,0;3.9672,.0892,0;3.6455,-.4677,0;3.6445,1.4777,0;3.966,.9214,0;1.1888,-.8813,0;.5468,-.8811,0;.5458,1.8959,0;1.19,1.8959,0;2.925,-.8821,0;2.2825,-.882,0;2.2783,1.8942,0;2.922,1.8959,0;1.3044,.2505,0;2.1697,.7573,0;
Duplicates	ChEBI38853;ChEBI38860;ChEBI38863
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38853.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38853.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38853.sdf