CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38144 (12264)

Formula C₁₀H₁₀

MW 130.19

InChIKey VWKKDGVKAXUQEB-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 3.05

logP 2.4708

PSA 0

MR 44.06

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 61.52448

PM7_Total_Energy_ev -1361.5202

PM7_Electronic_Energy_ev -7275.4948

PM7_Dipole_Debye 0.6451

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -8.948

PM7_LUMO_Energy_ev 0.091

PM7_COSMO_Area_square_ang 170.91

PM7_COSMO_Volue_cubic_ang 173.66

PM7_Electron_Affinity_ev -0.091

PM7_Ionization_Energy_ev 8.948

PM7_Energy_Gap_ev 9.039

PM7_Global_Hardness_ev 4.5195

PM7_Global_Softness_ev 0.22126341409447947

PM7_Chemical_Potential_ev -4.4285

PM7_Electronigativity_ev 4.4285

PM7_Back_Donation_Energy_ev -1.129875

PM7_Electrophilicity_ev 2.1696661411660583

OPENEYE_Name 4~{a},8~{a}-dihydronaphthalene

SMILES C1=CC2C=CC=CC2C=C1

Canonical_SMILES C1=C[C@@H]2[C@H](C=C1)C=CC=C2

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

InChI_3D 1S/C10H10/c1-2-6-10-8-4-3-7-9(10)5-1/h1-10H/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:20nCCCCCCCCCCHHHHHHHHHH/rB:s1;;s3;d1;d2;d3;d4;s5s7;s6s8s9;s1;s2;s3;s4;s5;s6;s7;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;-.4327,-.2506,0;-.4337,1.2544,0;3.9078,-.2479,0;3.9064,1.258,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;2.5999,2.0124,0;1.7366,-.5,0;2.1697,.7573,0;

Duplicates ChEBI38144;ChEBI38145;ChEBI38146

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38144.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38144.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38144.sdf

Formula	C₁₀H₁₀
MW	130.19
InChIKey	VWKKDGVKAXUQEB-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	3.05
logP	2.4708
PSA	0
MR	44.06
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	61.52448
PM7_Total_Energy_ev	-1361.5202
PM7_Electronic_Energy_ev	-7275.4948
PM7_Dipole_Debye	0.6451
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-8.948
PM7_LUMO_Energy_ev	0.091
PM7_COSMO_Area_square_ang	170.91
PM7_COSMO_Volue_cubic_ang	173.66
PM7_Electron_Affinity_ev	-0.091
PM7_Ionization_Energy_ev	8.948
PM7_Energy_Gap_ev	9.039
PM7_Global_Hardness_ev	4.5195
PM7_Global_Softness_ev	0.22126341409447947
PM7_Chemical_Potential_ev	-4.4285
PM7_Electronigativity_ev	4.4285
PM7_Back_Donation_Energy_ev	-1.129875
PM7_Electrophilicity_ev	2.1696661411660583
OPENEYE_Name	4~{a},8~{a}-dihydronaphthalene
SMILES	C1=CC2C=CC=CC2C=C1
Canonical_SMILES	C1=C[C@@H]2[C@H](C=C1)C=CC=C2
InChI	1/C10H10/c1-2-6-10-8-4-3-7-9(10)5-1/h1-10H
InChI_3D	1S/C10H10/c1-2-6-10-8-4-3-7-9(10)5-1/h1-10H/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:20nCCCCCCCCCCHHHHHHHHHH/rB:s1;;s3;d1;d2;d3;d4;s5s7;s6s8s9;s1;s2;s3;s4;s5;s6;s7;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;-.4327,-.2506,0;-.4337,1.2544,0;3.9078,-.2479,0;3.9064,1.258,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;2.5999,2.0124,0;1.7366,-.5,0;2.1697,.7573,0;
Duplicates	ChEBI38144;ChEBI38145;ChEBI38146
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38144.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38144.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38144.sdf