CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI48650_s0 (14071)

Formula C₁₂H₁₆

MW 160.26

InChIKey BMADLDGHUBLVMQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 29

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 1

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 3.4348

PSA 0

MR 53.647

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -7.5242

PM7_Total_Energy_ev -1690.62103

PM7_Electronic_Energy_ev -10694.60152

PM7_Dipole_Debye 1.02347

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.073

PM7_LUMO_Energy_ev 0.514

PM7_COSMO_Area_square_ang 206.28

PM7_COSMO_Volue_cubic_ang 220.65

PM7_Electron_Affinity_ev -0.514

PM7_Ionization_Energy_ev 9.073

PM7_Energy_Gap_ev 9.587

PM7_Global_Hardness_ev 4.7935

PM7_Global_Softness_ev 0.20861583394179617

PM7_Chemical_Potential_ev -4.2795

PM7_Electronigativity_ev 4.2795

PM7_Back_Donation_Energy_ev -1.198375

PM7_Electrophilicity_ev 1.9103077344320434

OPENEYE_Name (1~{R})-1,5-dimethyltetralin

SMILES c1cc2c(c(c1)C)CCCC2C

Canonical_SMILES C[C@@H]1CCCc2c1cccc2C

InChI 1/C12H16/c1-9-5-3-8-12-10(2)6-4-7-11(9)12/h3,5,8,10H,4,6-7H2,1-2H3

InChI_3D 1S/C12H16/c1-9-5-3-8-12-10(2)6-4-7-11(9)12/h3,5,8,10H,4,6-7H2,1-2H3/t10-/m1/s1

AuxInfo 1/0/N:11,12,1,8,3,9,7,2,6,10,5,4/rA:28cCCCCCCCCCCCCHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;d3s5;s5;s7;s8;s4s9;s6;s10;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s11;s11;s11;s12;s12;s12;/rC:0,1.0057,0;.8679,1.5135,0;;1.7358,1.0057,0;1.7371,0,0;.8679,-.4978,0;2.6038,-.4989,0;3.4748,.0022,0;3.4735,1.0079,0;2.6012,1.5124,0;.8676,-1.4978,0;1.9555,2.276,0;-.4337,1.2544,0;.8679,2.0135,0;-.4327,-.2506,0;2.925,-.8821,0;2.2825,-.882,0;3.9672,.0892,0;3.6455,-.4677,0;3.6445,1.4777,0;3.966,.9214,0;2.922,1.8959,0;.3676,-1.4976,0;1.3676,-1.498,0;.8674,-1.9978,0;1.5737,1.9531,0;2.3373,2.5988,0;1.6326,2.6578,0;

Duplicates ChEBI48650_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48650_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48650_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48650_s0.sdf

Formula	C₁₂H₁₆
MW	160.26
InChIKey	BMADLDGHUBLVMQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	29
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	1
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	3.4348
PSA	0
MR	53.647
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-7.5242
PM7_Total_Energy_ev	-1690.62103
PM7_Electronic_Energy_ev	-10694.60152
PM7_Dipole_Debye	1.02347
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.073
PM7_LUMO_Energy_ev	0.514
PM7_COSMO_Area_square_ang	206.28
PM7_COSMO_Volue_cubic_ang	220.65
PM7_Electron_Affinity_ev	-0.514
PM7_Ionization_Energy_ev	9.073
PM7_Energy_Gap_ev	9.587
PM7_Global_Hardness_ev	4.7935
PM7_Global_Softness_ev	0.20861583394179617
PM7_Chemical_Potential_ev	-4.2795
PM7_Electronigativity_ev	4.2795
PM7_Back_Donation_Energy_ev	-1.198375
PM7_Electrophilicity_ev	1.9103077344320434
OPENEYE_Name	(1~{R})-1,5-dimethyltetralin
SMILES	c1cc2c(c(c1)C)CCCC2C
Canonical_SMILES	C[C@@H]1CCCc2c1cccc2C
InChI	1/C12H16/c1-9-5-3-8-12-10(2)6-4-7-11(9)12/h3,5,8,10H,4,6-7H2,1-2H3
InChI_3D	1S/C12H16/c1-9-5-3-8-12-10(2)6-4-7-11(9)12/h3,5,8,10H,4,6-7H2,1-2H3/t10-/m1/s1
AuxInfo	1/0/N:11,12,1,8,3,9,7,2,6,10,5,4/rA:28cCCCCCCCCCCCCHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;d3s5;s5;s7;s8;s4s9;s6;s10;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s11;s11;s11;s12;s12;s12;/rC:0,1.0057,0;.8679,1.5135,0;;1.7358,1.0057,0;1.7371,0,0;.8679,-.4978,0;2.6038,-.4989,0;3.4748,.0022,0;3.4735,1.0079,0;2.6012,1.5124,0;.8676,-1.4978,0;1.9555,2.276,0;-.4337,1.2544,0;.8679,2.0135,0;-.4327,-.2506,0;2.925,-.8821,0;2.2825,-.882,0;3.9672,.0892,0;3.6455,-.4677,0;3.6445,1.4777,0;3.966,.9214,0;2.922,1.8959,0;.3676,-1.4976,0;1.3676,-1.498,0;.8674,-1.9978,0;1.5737,1.9531,0;2.3373,2.5988,0;1.6326,2.6578,0;
Duplicates	ChEBI48650_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48650_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48650_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48650_s0.sdf