CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI48608 (14057)

Formula C₁₂H₁₂

MW 156.23

InChIKey SDDBCEWUYXVGCQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 25

Rotat_Bonds 0

Unbranched_Chain 1

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 4.28

logP 3.4566

PSA 0

MR 53.88

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 24.72701

PM7_Total_Energy_ev -1635.92455

PM7_Electronic_Energy_ev -9569.09396

PM7_Dipole_Debye 0.00068

PM7_Point_Group C2h

PM7_HOMO_Energy_ev -8.362

PM7_LUMO_Energy_ev -0.545

PM7_COSMO_Area_square_ang 199.09

PM7_COSMO_Volue_cubic_ang 208.29

PM7_Electron_Affinity_ev 0.545

PM7_Ionization_Energy_ev 8.362

PM7_Energy_Gap_ev 7.817

PM7_Global_Hardness_ev 3.9085

PM7_Global_Softness_ev 0.2558526288857618

PM7_Chemical_Potential_ev -4.4535

PM7_Electronigativity_ev 4.4535

PM7_Back_Donation_Energy_ev -0.977125

PM7_Electrophilicity_ev 2.5372473135473967

OPENEYE_Name 1,5-dimethylnaphthalene

SMILES c1cc2c(cccc2C)c(c1)C

Canonical_SMILES Cc1cccc2c1cccc2C

InChI 1/C12H12/c1-9-5-3-8-12-10(2)6-4-7-11(9)12/h3-8H,1-2H3

InChI_3D 1S/C12H12/c1-9-5-3-8-12-10(2)6-4-7-11(9)12/h3-8H,1-2H3

AuxInfo 1/0/N:11,12,1,2,5,6,4,3,9,10,8,7/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/rA:24nCCCCCCCCCCCCHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4d7;d5s8;d6s7;s9;s10;s1;s2;s3;s4;s5;s6;s11;s11;s11;s12;s12;s12;/rC:0,1.0057,0;3.4748,.0022,0;.8679,1.5135,0;2.6038,-.4989,0;;3.4735,1.0079,0;1.7358,1.0057,0;1.7371,0,0;.8679,-.4978,0;2.6012,1.5124,0;.8676,-1.4978,0;2.5985,2.5124,0;-.4337,1.2544,0;3.9078,-.2479,0;.8679,2.0135,0;2.6037,-.9989,0;-.4327,-.2506,0;3.9064,1.258,0;1.3676,-1.498,0;.3676,-1.4976,0;.8674,-1.9978,0;2.0985,2.5111,0;3.0985,2.5137,0;2.5972,3.0124,0;

Duplicates ChEBI48608

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48608.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48608.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48608.sdf

Formula	C₁₂H₁₂
MW	156.23
InChIKey	SDDBCEWUYXVGCQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	25
Rotat_Bonds	0
Unbranched_Chain	1
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	4.28
logP	3.4566
PSA	0
MR	53.88
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	24.72701
PM7_Total_Energy_ev	-1635.92455
PM7_Electronic_Energy_ev	-9569.09396
PM7_Dipole_Debye	0.00068
PM7_Point_Group	C2h
PM7_HOMO_Energy_ev	-8.362
PM7_LUMO_Energy_ev	-0.545
PM7_COSMO_Area_square_ang	199.09
PM7_COSMO_Volue_cubic_ang	208.29
PM7_Electron_Affinity_ev	0.545
PM7_Ionization_Energy_ev	8.362
PM7_Energy_Gap_ev	7.817
PM7_Global_Hardness_ev	3.9085
PM7_Global_Softness_ev	0.2558526288857618
PM7_Chemical_Potential_ev	-4.4535
PM7_Electronigativity_ev	4.4535
PM7_Back_Donation_Energy_ev	-0.977125
PM7_Electrophilicity_ev	2.5372473135473967
OPENEYE_Name	1,5-dimethylnaphthalene
SMILES	c1cc2c(cccc2C)c(c1)C
Canonical_SMILES	Cc1cccc2c1cccc2C
InChI	1/C12H12/c1-9-5-3-8-12-10(2)6-4-7-11(9)12/h3-8H,1-2H3
InChI_3D	1S/C12H12/c1-9-5-3-8-12-10(2)6-4-7-11(9)12/h3-8H,1-2H3
AuxInfo	1/0/N:11,12,1,2,5,6,4,3,9,10,8,7/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/rA:24nCCCCCCCCCCCCHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4d7;d5s8;d6s7;s9;s10;s1;s2;s3;s4;s5;s6;s11;s11;s11;s12;s12;s12;/rC:0,1.0057,0;3.4748,.0022,0;.8679,1.5135,0;2.6038,-.4989,0;;3.4735,1.0079,0;1.7358,1.0057,0;1.7371,0,0;.8679,-.4978,0;2.6012,1.5124,0;.8676,-1.4978,0;2.5985,2.5124,0;-.4337,1.2544,0;3.9078,-.2479,0;.8679,2.0135,0;2.6037,-.9989,0;-.4327,-.2506,0;3.9064,1.258,0;1.3676,-1.498,0;.3676,-1.4976,0;.8674,-1.9978,0;2.0985,2.5111,0;3.0985,2.5137,0;2.5972,3.0124,0;
Duplicates	ChEBI48608
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48608.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48608.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48608.sdf