CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34251 (10803)

Formula C₁₂H₁₂

MW 156.23

InChIKey YGYNBBAUIYTWBF-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 23.33804

PM7_Total_Energy_ev -1636.00066

PM7_Electronic_Energy_ev -9396.18706

PM7_Dipole_Debye 0.11568

PM7_Point_Group C2

PM7_HOMO_Energy_ev -8.47

PM7_LUMO_Energy_ev -0.6

PM7_COSMO_Area_square_ang 203.27

PM7_COSMO_Volue_cubic_ang 207.89

PM7_Electron_Affinity_ev 0.6

PM7_Ionization_Energy_ev 8.47

PM7_Energy_Gap_ev 7.87

PM7_Global_Hardness_ev 3.935

PM7_Global_Softness_ev 0.25412960609911056

PM7_Chemical_Potential_ev -4.535

PM7_Electronigativity_ev 4.535

PM7_Back_Donation_Energy_ev -0.98375

PM7_Electrophilicity_ev 2.61324332909784

OPENEYE_Name 2,6-dimethylnaphthalene

SMILES c1cc(cc2c1cc(cc2)C)C

Canonical_SMILES Cc1ccc2c(c1)ccc(c2)C

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

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

AuxInfo 1/0/N:11,12,3,4,1,2,6,5,9,10,8,7/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/rA:24nCCCCCCCCCCCCHHHHHHHHHHHH/rB:;d1;d2;;;s1s5;s2s6d7;s3d6;s4d5;s9;s10;s1;s2;s3;s4;s5;s6;s11;s11;s11;s12;s12;s12;/rC:.8679,1.5135,0;2.6038,-.4989,0;0,1.0057,0;3.4748,.0022,0;2.6012,1.5124,0;.8679,-.4978,0;1.7358,1.0057,0;1.7371,0,0;;3.4735,1.0079,0;-.8653,-.5012,0;4.3394,1.5081,0;.8679,2.0135,0;2.6037,-.9989,0;-.4337,1.2544,0;3.9078,-.2479,0;2.5999,2.0124,0;.8677,-.9978,0;-.6147,-.9339,0;-1.1159,-.0686,0;-1.298,-.7518,0;4.5895,1.0752,0;4.0893,1.9411,0;4.7723,1.7582,0;

Duplicates ChEBI34251

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34251.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34251.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34251.sdf

Formula	C₁₂H₁₂
MW	156.23
InChIKey	YGYNBBAUIYTWBF-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	23.33804
PM7_Total_Energy_ev	-1636.00066
PM7_Electronic_Energy_ev	-9396.18706
PM7_Dipole_Debye	0.11568
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-8.47
PM7_LUMO_Energy_ev	-0.6
PM7_COSMO_Area_square_ang	203.27
PM7_COSMO_Volue_cubic_ang	207.89
PM7_Electron_Affinity_ev	0.6
PM7_Ionization_Energy_ev	8.47
PM7_Energy_Gap_ev	7.87
PM7_Global_Hardness_ev	3.935
PM7_Global_Softness_ev	0.25412960609911056
PM7_Chemical_Potential_ev	-4.535
PM7_Electronigativity_ev	4.535
PM7_Back_Donation_Energy_ev	-0.98375
PM7_Electrophilicity_ev	2.61324332909784
OPENEYE_Name	2,6-dimethylnaphthalene
SMILES	c1cc(cc2c1cc(cc2)C)C
Canonical_SMILES	Cc1ccc2c(c1)ccc(c2)C
InChI	1/C12H12/c1-9-3-5-12-8-10(2)4-6-11(12)7-9/h3-8H,1-2H3
InChI_3D	1S/C12H12/c1-9-3-5-12-8-10(2)4-6-11(12)7-9/h3-8H,1-2H3
AuxInfo	1/0/N:11,12,3,4,1,2,6,5,9,10,8,7/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/rA:24nCCCCCCCCCCCCHHHHHHHHHHHH/rB:;d1;d2;;;s1s5;s2s6d7;s3d6;s4d5;s9;s10;s1;s2;s3;s4;s5;s6;s11;s11;s11;s12;s12;s12;/rC:.8679,1.5135,0;2.6038,-.4989,0;0,1.0057,0;3.4748,.0022,0;2.6012,1.5124,0;.8679,-.4978,0;1.7358,1.0057,0;1.7371,0,0;;3.4735,1.0079,0;-.8653,-.5012,0;4.3394,1.5081,0;.8679,2.0135,0;2.6037,-.9989,0;-.4337,1.2544,0;3.9078,-.2479,0;2.5999,2.0124,0;.8677,-.9978,0;-.6147,-.9339,0;-1.1159,-.0686,0;-1.298,-.7518,0;4.5895,1.0752,0;4.0893,1.9411,0;4.7723,1.7582,0;
Duplicates	ChEBI34251
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34251.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34251.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34251.sdf