CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38142 (12262)

Formula C₁₀H₁₀

MW 130.19

InChIKey KEIFWROAQVVDBN-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 2.646

PSA 0

MR 44.192

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 29.00733

PM7_Total_Energy_ev -1362.93921

PM7_Electronic_Energy_ev -7235.52719

PM7_Dipole_Debye 0.94144

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.817

PM7_LUMO_Energy_ev -0.066

PM7_COSMO_Area_square_ang 171.21

PM7_COSMO_Volue_cubic_ang 171.02

PM7_Electron_Affinity_ev 0.066

PM7_Ionization_Energy_ev 8.817

PM7_Energy_Gap_ev 8.751

PM7_Global_Hardness_ev 4.3755

PM7_Global_Softness_ev 0.22854530910753057

PM7_Chemical_Potential_ev -4.4415

PM7_Electronigativity_ev 4.4415

PM7_Back_Donation_Energy_ev -1.093875

PM7_Electrophilicity_ev 2.2542477716832363

OPENEYE_Name 1,2-dihydronaphthalene

SMILES c1ccc2c(c1)C=CCC2

Canonical_SMILES C1=Cc2c(CC1)cccc2

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

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

AuxInfo 1/0/N:1,2,8,10,3,4,7,9,5,6/rA:20nCCCCCCCCCCHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;d7;s6;s8s9;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;2.6038,-.4989,0;3.4748,.0022,0;2.6012,1.5124,0;3.4735,1.0079,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;3.9078,-.2479,0;2.2783,1.8942,0;2.922,1.8959,0;3.6445,1.4777,0;3.966,.9214,0;

Duplicates ChEBI38142

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38142.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38142.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38142.sdf

Formula	C₁₀H₁₀
MW	130.19
InChIKey	KEIFWROAQVVDBN-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	2.646
PSA	0
MR	44.192
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	29.00733
PM7_Total_Energy_ev	-1362.93921
PM7_Electronic_Energy_ev	-7235.52719
PM7_Dipole_Debye	0.94144
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.817
PM7_LUMO_Energy_ev	-0.066
PM7_COSMO_Area_square_ang	171.21
PM7_COSMO_Volue_cubic_ang	171.02
PM7_Electron_Affinity_ev	0.066
PM7_Ionization_Energy_ev	8.817
PM7_Energy_Gap_ev	8.751
PM7_Global_Hardness_ev	4.3755
PM7_Global_Softness_ev	0.22854530910753057
PM7_Chemical_Potential_ev	-4.4415
PM7_Electronigativity_ev	4.4415
PM7_Back_Donation_Energy_ev	-1.093875
PM7_Electrophilicity_ev	2.2542477716832363
OPENEYE_Name	1,2-dihydronaphthalene
SMILES	c1ccc2c(c1)C=CCC2
Canonical_SMILES	C1=Cc2c(CC1)cccc2
InChI	1/C10H10/c1-2-6-10-8-4-3-7-9(10)5-1/h1-3,5-7H,4,8H2
InChI_3D	1S/C10H10/c1-2-6-10-8-4-3-7-9(10)5-1/h1-3,5-7H,4,8H2
AuxInfo	1/0/N:1,2,8,10,3,4,7,9,5,6/rA:20nCCCCCCCCCCHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;d7;s6;s8s9;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;2.6038,-.4989,0;3.4748,.0022,0;2.6012,1.5124,0;3.4735,1.0079,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;3.9078,-.2479,0;2.2783,1.8942,0;2.922,1.8959,0;3.6445,1.4777,0;3.966,.9214,0;
Duplicates	ChEBI38142
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38142.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38142.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38142.sdf