CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38143 (12263)

Formula C₁₀H₁₀

MW 130.19

InChIKey FUPIVZHYVSCYLX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 10

Number_Rings 2

Number_Bonds 21

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 3.21

logP 2.3414

PSA 0

MR 43.4

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 29.66724

PM7_Total_Energy_ev -1362.90882

PM7_Electronic_Energy_ev -7223.79356

PM7_Dipole_Debye 0.50158

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -9.078

PM7_LUMO_Energy_ev 0.308

PM7_COSMO_Area_square_ang 170.58

PM7_COSMO_Volue_cubic_ang 170.21

PM7_Electron_Affinity_ev -0.308

PM7_Ionization_Energy_ev 9.078

PM7_Energy_Gap_ev 9.386

PM7_Global_Hardness_ev 4.693

PM7_Global_Softness_ev 0.21308331557639038

PM7_Chemical_Potential_ev -4.385

PM7_Electronigativity_ev 4.385

PM7_Back_Donation_Energy_ev -1.17325

PM7_Electrophilicity_ev 2.048606967824419

OPENEYE_Name 1,4-dihydronaphthalene

SMILES c1ccc2c(c1)CC=CC2

Canonical_SMILES C1=CCc2c(C1)cccc2

InChI 1/C10H10/c1-2-6-10-8-4-3-7-9(10)5-1/h1-6H,7-8H2

InChI_3D 1S/C10H10/c1-2-6-10-8-4-3-7-9(10)5-1/h1-6H,7-8H2

AuxInfo 1/0/N:1,2,7,8,3,4,9,10,5,6/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:20nCCCCCCCCCCHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s5s7;s6s8;s1;s2;s3;s4;s7;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;3.4748,.0022,0;3.4735,1.0079,0;2.6038,-.4989,0;2.6012,1.5124,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;3.9078,-.2479,0;3.9064,1.258,0;2.925,-.8821,0;2.2825,-.882,0;2.2783,1.8942,0;2.922,1.8959,0;

Duplicates ChEBI38143

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38143.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38143.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38143.sdf

Formula	C₁₀H₁₀
MW	130.19
InChIKey	FUPIVZHYVSCYLX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	10
Number_Rings	2
Number_Bonds	21
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	3.21
logP	2.3414
PSA	0
MR	43.4
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	29.66724
PM7_Total_Energy_ev	-1362.90882
PM7_Electronic_Energy_ev	-7223.79356
PM7_Dipole_Debye	0.50158
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-9.078
PM7_LUMO_Energy_ev	0.308
PM7_COSMO_Area_square_ang	170.58
PM7_COSMO_Volue_cubic_ang	170.21
PM7_Electron_Affinity_ev	-0.308
PM7_Ionization_Energy_ev	9.078
PM7_Energy_Gap_ev	9.386
PM7_Global_Hardness_ev	4.693
PM7_Global_Softness_ev	0.21308331557639038
PM7_Chemical_Potential_ev	-4.385
PM7_Electronigativity_ev	4.385
PM7_Back_Donation_Energy_ev	-1.17325
PM7_Electrophilicity_ev	2.048606967824419
OPENEYE_Name	1,4-dihydronaphthalene
SMILES	c1ccc2c(c1)CC=CC2
Canonical_SMILES	C1=CCc2c(C1)cccc2
InChI	1/C10H10/c1-2-6-10-8-4-3-7-9(10)5-1/h1-6H,7-8H2
InChI_3D	1S/C10H10/c1-2-6-10-8-4-3-7-9(10)5-1/h1-6H,7-8H2
AuxInfo	1/0/N:1,2,7,8,3,4,9,10,5,6/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:20nCCCCCCCCCCHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s5s7;s6s8;s1;s2;s3;s4;s7;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;3.4748,.0022,0;3.4735,1.0079,0;2.6038,-.4989,0;2.6012,1.5124,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;3.9078,-.2479,0;3.9064,1.258,0;2.925,-.8821,0;2.2825,-.882,0;2.2783,1.8942,0;2.922,1.8959,0;
Duplicates	ChEBI38143
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38143.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38143.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38143.sdf