CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI48614 (14061)

Formula C₁₂H₁₂

MW 156.23

InChIKey QHJMFSMPSZREIF-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 23.80673

PM7_Total_Energy_ev -1635.97063

PM7_Electronic_Energy_ev -9507.9152

PM7_Dipole_Debye 0.81839

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.42

PM7_LUMO_Energy_ev -0.564

PM7_COSMO_Area_square_ang 201.03

PM7_COSMO_Volue_cubic_ang 206.48

PM7_Electron_Affinity_ev 0.564

PM7_Ionization_Energy_ev 8.42

PM7_Energy_Gap_ev 7.856

PM7_Global_Hardness_ev 3.928

PM7_Global_Softness_ev 0.2545824847250509

PM7_Chemical_Potential_ev -4.492

PM7_Electronigativity_ev 4.492

PM7_Back_Donation_Energy_ev -0.982

PM7_Electrophilicity_ev 2.5684908350305498

OPENEYE_Name 1,3-dimethylnaphthalene

SMILES c1ccc2c(c1)cc(cc2C)C

Canonical_SMILES Cc1cc2ccccc2c(c1)C

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

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

AuxInfo 1/0/N:11,12,1,2,3,4,6,5,9,10,7,8/rA:24nCCCCCCCCCCCCHHHHHHHHHHHH/rB:d1;s1;s2;;;d3s5;d4s7;d5s6;d6s8;s9;s10;s1;s2;s3;s4;s5;s6;s11;s11;s11;s12;s12;s12;/rC:0,1.0057,0;;.8679,1.5135,0;.8679,-.4978,0;2.6012,1.5124,0;3.4748,.0022,0;1.7358,1.0057,0;1.7371,0,0;3.4735,1.0079,0;2.6038,-.4989,0;4.3394,1.5081,0;2.6037,-1.4989,0;-.4337,1.2544,0;-.4327,-.2506,0;.8679,2.0135,0;.8677,-.9978,0;2.5999,2.0124,0;3.9078,-.2479,0;4.5895,1.0752,0;4.0893,1.9411,0;4.7723,1.7583,0;3.1037,-1.499,0;2.1037,-1.4988,0;2.6036,-1.9989,0;

Duplicates ChEBI48614

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48614.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48614.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48614.sdf

Formula	C₁₂H₁₂
MW	156.23
InChIKey	QHJMFSMPSZREIF-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	23.80673
PM7_Total_Energy_ev	-1635.97063
PM7_Electronic_Energy_ev	-9507.9152
PM7_Dipole_Debye	0.81839
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.42
PM7_LUMO_Energy_ev	-0.564
PM7_COSMO_Area_square_ang	201.03
PM7_COSMO_Volue_cubic_ang	206.48
PM7_Electron_Affinity_ev	0.564
PM7_Ionization_Energy_ev	8.42
PM7_Energy_Gap_ev	7.856
PM7_Global_Hardness_ev	3.928
PM7_Global_Softness_ev	0.2545824847250509
PM7_Chemical_Potential_ev	-4.492
PM7_Electronigativity_ev	4.492
PM7_Back_Donation_Energy_ev	-0.982
PM7_Electrophilicity_ev	2.5684908350305498
OPENEYE_Name	1,3-dimethylnaphthalene
SMILES	c1ccc2c(c1)cc(cc2C)C
Canonical_SMILES	Cc1cc2ccccc2c(c1)C
InChI	1/C12H12/c1-9-7-10(2)12-6-4-3-5-11(12)8-9/h3-8H,1-2H3
InChI_3D	1S/C12H12/c1-9-7-10(2)12-6-4-3-5-11(12)8-9/h3-8H,1-2H3
AuxInfo	1/0/N:11,12,1,2,3,4,6,5,9,10,7,8/rA:24nCCCCCCCCCCCCHHHHHHHHHHHH/rB:d1;s1;s2;;;d3s5;d4s7;d5s6;d6s8;s9;s10;s1;s2;s3;s4;s5;s6;s11;s11;s11;s12;s12;s12;/rC:0,1.0057,0;;.8679,1.5135,0;.8679,-.4978,0;2.6012,1.5124,0;3.4748,.0022,0;1.7358,1.0057,0;1.7371,0,0;3.4735,1.0079,0;2.6038,-.4989,0;4.3394,1.5081,0;2.6037,-1.4989,0;-.4337,1.2544,0;-.4327,-.2506,0;.8679,2.0135,0;.8677,-.9978,0;2.5999,2.0124,0;3.9078,-.2479,0;4.5895,1.0752,0;4.0893,1.9411,0;4.7723,1.7583,0;3.1037,-1.499,0;2.1037,-1.4988,0;2.6036,-1.9989,0;
Duplicates	ChEBI48614
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48614.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48614.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48614.sdf