CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI35008 (11417)

Formula C₁₀H₁₂

MW 132.2

InChIKey CXWXQJXEFPUFDZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 10

Number_Rings 2

Number_Bonds 23

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 3.45

logP 2.5654

PSA 0

MR 43.874

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 5.62201

PM7_Total_Energy_ev -1390.60452

PM7_Electronic_Energy_ev -7717.3187

PM7_Dipole_Debye 0.94612

PM7_Point_Group C2

PM7_HOMO_Energy_ev -9.153

PM7_LUMO_Energy_ev 0.395

PM7_COSMO_Area_square_ang 174.54

PM7_COSMO_Volue_cubic_ang 176.28

PM7_Electron_Affinity_ev -0.395

PM7_Ionization_Energy_ev 9.153

PM7_Energy_Gap_ev 9.548

PM7_Global_Hardness_ev 4.774

PM7_Global_Softness_ev 0.20946795140343527

PM7_Chemical_Potential_ev -4.379

PM7_Electronigativity_ev 4.379

PM7_Back_Donation_Energy_ev -1.1935

PM7_Electrophilicity_ev 2.0083411185588607

OPENEYE_Name tetralin

SMILES c1ccc2c(c1)CCCC2

Canonical_SMILES C1CCc2c(C1)cccc2

InChI 1/C10H12/c1-2-6-10-8-4-3-7-9(10)5-1/h1-2,5-6H,3-4,7-8H2

InChI_3D 1S/C10H12/c1-2-6-10-8-4-3-7-9(10)5-1/h1-2,5-6H,3-4,7-8H2

AuxInfo 1/0/N:1,2,9,10,3,4,7,8,5,6/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:22nCCCCCCCCCCHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s6;s7;s8s9;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;1.7371,0,0;1.7358,1.0057,0;2.6038,-.4989,0;2.6012,1.5124,0;3.4748,.0022,0;3.4735,1.0079,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;2.925,-.8821,0;2.2825,-.882,0;2.2783,1.8942,0;2.922,1.8959,0;3.9672,.0892,0;3.6455,-.4677,0;3.6445,1.4777,0;3.966,.9214,0;

Duplicates ChEBI35008

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35008.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35008.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35008.sdf

Formula	C₁₀H₁₂
MW	132.2
InChIKey	CXWXQJXEFPUFDZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	10
Number_Rings	2
Number_Bonds	23
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	3.45
logP	2.5654
PSA	0
MR	43.874
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	5.62201
PM7_Total_Energy_ev	-1390.60452
PM7_Electronic_Energy_ev	-7717.3187
PM7_Dipole_Debye	0.94612
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-9.153
PM7_LUMO_Energy_ev	0.395
PM7_COSMO_Area_square_ang	174.54
PM7_COSMO_Volue_cubic_ang	176.28
PM7_Electron_Affinity_ev	-0.395
PM7_Ionization_Energy_ev	9.153
PM7_Energy_Gap_ev	9.548
PM7_Global_Hardness_ev	4.774
PM7_Global_Softness_ev	0.20946795140343527
PM7_Chemical_Potential_ev	-4.379
PM7_Electronigativity_ev	4.379
PM7_Back_Donation_Energy_ev	-1.1935
PM7_Electrophilicity_ev	2.0083411185588607
OPENEYE_Name	tetralin
SMILES	c1ccc2c(c1)CCCC2
Canonical_SMILES	C1CCc2c(C1)cccc2
InChI	1/C10H12/c1-2-6-10-8-4-3-7-9(10)5-1/h1-2,5-6H,3-4,7-8H2
InChI_3D	1S/C10H12/c1-2-6-10-8-4-3-7-9(10)5-1/h1-2,5-6H,3-4,7-8H2
AuxInfo	1/0/N:1,2,9,10,3,4,7,8,5,6/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:22nCCCCCCCCCCHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s6;s7;s8s9;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;1.7371,0,0;1.7358,1.0057,0;2.6038,-.4989,0;2.6012,1.5124,0;3.4748,.0022,0;3.4735,1.0079,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;2.925,-.8821,0;2.2825,-.882,0;2.2783,1.8942,0;2.922,1.8959,0;3.9672,.0892,0;3.6455,-.4677,0;3.6445,1.4777,0;3.966,.9214,0;
Duplicates	ChEBI35008
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35008.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35008.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35008.sdf