CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI48612 (14060)

Formula C₁₂H₁₂

MW 156.23

InChIKey SPUWFVKLHHEKGV-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 24.01497

PM7_Total_Energy_ev -1635.96143

PM7_Electronic_Energy_ev -9505.45057

PM7_Dipole_Debye 0.99321

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.414

PM7_LUMO_Energy_ev -0.572

PM7_COSMO_Area_square_ang 200.91

PM7_COSMO_Volue_cubic_ang 207.7

PM7_Electron_Affinity_ev 0.572

PM7_Ionization_Energy_ev 8.414

PM7_Energy_Gap_ev 7.842

PM7_Global_Hardness_ev 3.921

PM7_Global_Softness_ev 0.2550369803621525

PM7_Chemical_Potential_ev -4.493

PM7_Electronigativity_ev 4.493

PM7_Back_Donation_Energy_ev -0.98025

PM7_Electrophilicity_ev 2.5742220096914052

OPENEYE_Name 1,7-dimethylnaphthalene

SMILES c1cc2ccc(cc2c(c1)C)C

Canonical_SMILES Cc1ccc2c(c1)c(C)ccc2

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

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

AuxInfo 1/0/N:11,12,1,4,2,5,3,6,9,10,7,8/rA:24nCCCCCCCCCCCCHHHHHHHHHHHH/rB:d1;;s1;d3;;s2s3;s6d7;s5d6;d4s8;s9;s10;s1;s2;s3;s4;s5;s6;s11;s11;s11;s12;s12;s12;/rC:;.8679,-.4978,0;2.6038,-.4989,0;0,1.0057,0;3.4748,.0022,0;2.6012,1.5124,0;1.7371,0,0;1.7358,1.0057,0;3.4735,1.0079,0;.8679,1.5135,0;4.3394,1.5081,0;.8679,2.5135,0;-.4327,-.2506,0;.8677,-.9978,0;2.6037,-.9989,0;-.4337,1.2544,0;3.9078,-.2479,0;2.5999,2.0124,0;4.0893,1.9411,0;4.7723,1.7583,0;4.5895,1.0752,0;.3679,2.5135,0;.8679,3.0135,0;1.3679,2.5135,0;

Duplicates ChEBI48612

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48612.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48612.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48612.sdf

Formula	C₁₂H₁₂
MW	156.23
InChIKey	SPUWFVKLHHEKGV-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	24.01497
PM7_Total_Energy_ev	-1635.96143
PM7_Electronic_Energy_ev	-9505.45057
PM7_Dipole_Debye	0.99321
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.414
PM7_LUMO_Energy_ev	-0.572
PM7_COSMO_Area_square_ang	200.91
PM7_COSMO_Volue_cubic_ang	207.7
PM7_Electron_Affinity_ev	0.572
PM7_Ionization_Energy_ev	8.414
PM7_Energy_Gap_ev	7.842
PM7_Global_Hardness_ev	3.921
PM7_Global_Softness_ev	0.2550369803621525
PM7_Chemical_Potential_ev	-4.493
PM7_Electronigativity_ev	4.493
PM7_Back_Donation_Energy_ev	-0.98025
PM7_Electrophilicity_ev	2.5742220096914052
OPENEYE_Name	1,7-dimethylnaphthalene
SMILES	c1cc2ccc(cc2c(c1)C)C
Canonical_SMILES	Cc1ccc2c(c1)c(C)ccc2
InChI	1/C12H12/c1-9-6-7-11-5-3-4-10(2)12(11)8-9/h3-8H,1-2H3
InChI_3D	1S/C12H12/c1-9-6-7-11-5-3-4-10(2)12(11)8-9/h3-8H,1-2H3
AuxInfo	1/0/N:11,12,1,4,2,5,3,6,9,10,7,8/rA:24nCCCCCCCCCCCCHHHHHHHHHHHH/rB:d1;;s1;d3;;s2s3;s6d7;s5d6;d4s8;s9;s10;s1;s2;s3;s4;s5;s6;s11;s11;s11;s12;s12;s12;/rC:;.8679,-.4978,0;2.6038,-.4989,0;0,1.0057,0;3.4748,.0022,0;2.6012,1.5124,0;1.7371,0,0;1.7358,1.0057,0;3.4735,1.0079,0;.8679,1.5135,0;4.3394,1.5081,0;.8679,2.5135,0;-.4327,-.2506,0;.8677,-.9978,0;2.6037,-.9989,0;-.4337,1.2544,0;3.9078,-.2479,0;2.5999,2.0124,0;4.0893,1.9411,0;4.7723,1.7583,0;4.5895,1.0752,0;.3679,2.5135,0;.8679,3.0135,0;1.3679,2.5135,0;
Duplicates	ChEBI48612
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48612.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48612.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48612.sdf