CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI48632 (14065)

Formula C₁₂H₁₂

MW 156.23

InChIKey LRQYSMQNJLZKPS-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 23.23489

PM7_Total_Energy_ev -1636.00501

PM7_Electronic_Energy_ev -9400.95967

PM7_Dipole_Debye 0.33795

PM7_Point_Group C2

PM7_HOMO_Energy_ev -8.501

PM7_LUMO_Energy_ev -0.592

PM7_COSMO_Area_square_ang 203.2

PM7_COSMO_Volue_cubic_ang 207.82

PM7_Electron_Affinity_ev 0.592

PM7_Ionization_Energy_ev 8.501

PM7_Energy_Gap_ev 7.909

PM7_Global_Hardness_ev 3.9545

PM7_Global_Softness_ev 0.252876469844481

PM7_Chemical_Potential_ev -4.5465

PM7_Electronigativity_ev 4.5465

PM7_Back_Donation_Energy_ev -0.988625

PM7_Electrophilicity_ev 2.613562049563788

OPENEYE_Name 2,7-dimethylnaphthalene

SMILES c1cc(cc2c1ccc(c2)C)C

Canonical_SMILES Cc1ccc2c(c1)cc(cc2)C

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

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

AuxInfo 1/0/N:11,12,3,4,1,2,5,6,9,10,7,8/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:24nCCCCCCCCCCCCHHHHHHHHHHHH/rB:;d1;d2;;;s1s2;s5s6d7;s3d5;s4d6;s9;s10;s1;s2;s3;s4;s5;s6;s11;s11;s11;s12;s12;s12;/rC:.8679,-.4978,0;2.6038,-.4989,0;;3.4748,.0022,0;.8679,1.5135,0;2.6012,1.5124,0;1.7371,0,0;1.7358,1.0057,0;0,1.0057,0;3.4735,1.0079,0;-.8675,1.5032,0;4.3394,1.5081,0;.8677,-.9978,0;2.6037,-.9989,0;-.4327,-.2506,0;3.9078,-.2479,0;.8679,2.0135,0;2.5999,2.0124,0;-.6187,1.9369,0;-1.1162,1.0695,0;-1.3012,1.7519,0;4.0893,1.9411,0;4.7723,1.7583,0;4.5895,1.0752,0;

Duplicates ChEBI48632

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48632.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48632.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48632.sdf

Formula	C₁₂H₁₂
MW	156.23
InChIKey	LRQYSMQNJLZKPS-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	23.23489
PM7_Total_Energy_ev	-1636.00501
PM7_Electronic_Energy_ev	-9400.95967
PM7_Dipole_Debye	0.33795
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-8.501
PM7_LUMO_Energy_ev	-0.592
PM7_COSMO_Area_square_ang	203.2
PM7_COSMO_Volue_cubic_ang	207.82
PM7_Electron_Affinity_ev	0.592
PM7_Ionization_Energy_ev	8.501
PM7_Energy_Gap_ev	7.909
PM7_Global_Hardness_ev	3.9545
PM7_Global_Softness_ev	0.252876469844481
PM7_Chemical_Potential_ev	-4.5465
PM7_Electronigativity_ev	4.5465
PM7_Back_Donation_Energy_ev	-0.988625
PM7_Electrophilicity_ev	2.613562049563788
OPENEYE_Name	2,7-dimethylnaphthalene
SMILES	c1cc(cc2c1ccc(c2)C)C
Canonical_SMILES	Cc1ccc2c(c1)cc(cc2)C
InChI	1/C12H12/c1-9-3-5-11-6-4-10(2)8-12(11)7-9/h3-8H,1-2H3
InChI_3D	1S/C12H12/c1-9-3-5-11-6-4-10(2)8-12(11)7-9/h3-8H,1-2H3
AuxInfo	1/0/N:11,12,3,4,1,2,5,6,9,10,7,8/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:24nCCCCCCCCCCCCHHHHHHHHHHHH/rB:;d1;d2;;;s1s2;s5s6d7;s3d5;s4d6;s9;s10;s1;s2;s3;s4;s5;s6;s11;s11;s11;s12;s12;s12;/rC:.8679,-.4978,0;2.6038,-.4989,0;;3.4748,.0022,0;.8679,1.5135,0;2.6012,1.5124,0;1.7371,0,0;1.7358,1.0057,0;0,1.0057,0;3.4735,1.0079,0;-.8675,1.5032,0;4.3394,1.5081,0;.8677,-.9978,0;2.6037,-.9989,0;-.4327,-.2506,0;3.9078,-.2479,0;.8679,2.0135,0;2.5999,2.0124,0;-.6187,1.9369,0;-1.1162,1.0695,0;-1.3012,1.7519,0;4.0893,1.9411,0;4.7723,1.7583,0;4.5895,1.0752,0;
Duplicates	ChEBI48632
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48632.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48632.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48632.sdf