CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI10225 (4689)

Formula C₁₅H₂₂

MW 202.34

InChIKey VMYXUZSZMNBRCN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 37

Rotat_Bonds 4

Unbranched_Chain 3

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 1

XLogP3 0

XLogP 5.28

logP 4.8449

PSA 0

MR 69.549

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -11.02887

PM7_Total_Energy_ev -2139.97083

PM7_Electronic_Energy_ev -14762.93961

PM7_Dipole_Debye 0.5871

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.067

PM7_LUMO_Energy_ev 0.401

PM7_COSMO_Area_square_ang 274.52

PM7_COSMO_Volue_cubic_ang 302.84

PM7_Electron_Affinity_ev -0.401

PM7_Ionization_Energy_ev 9.067

PM7_Energy_Gap_ev 9.468

PM7_Global_Hardness_ev 4.734

PM7_Global_Softness_ev 0.21123785382340515

PM7_Chemical_Potential_ev -4.333

PM7_Electronigativity_ev 4.333

PM7_Back_Donation_Energy_ev -1.1835

PM7_Electrophilicity_ev 1.9829836290663287

OPENEYE_Name 1-[(1~{R})-1,5-dimethylhex-4-enyl]-4-methyl-benzene

SMILES c1cc(ccc1C)C(C)CCC=C(C)C

Canonical_SMILES CC(=CCC[C@H](c1ccc(cc1)C)C)C

InChI 1/C15H22/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8-11,14H,5,7H2,1-4H3

InChI_3D 1S/C15H22/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8-11,14H,5,7H2,1-4H3/t14-/m1/s1

AuxInfo 1/0/N:10,11,9,12,13,7,14,1,2,3,4,8,5,15,6/E:(1,2)(8,9)(10,11)/rA:37cCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s5;s8;s8;;s7;s13;s6s12s14;s1;s2;s3;s4;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;3,3.0104,0;3.5,2.1444,0;0,-1,0;4.5,2.1444,0;3,1.2783,0;-1,3.0104,0;2,3.0104,0;1,3.0104,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.25,3.4434,0;.5,-1,0;0,-1.5,0;-.5,-1,0;4.5,2.6444,0;4.5,1.6444,0;5,2.1444,0;3.433,1.0283,0;2.75,.8453,0;2.567,1.5283,0;-1,2.5104,0;-1,3.5104,0;-1.5,3.0104,0;2,2.5104,0;2,3.5104,0;1,2.5104,0;1,3.5104,0;0,3.5104,0;

Duplicates ChEBI10225;ChEBI62757_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10225.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10225.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10225.sdf

Formula	C₁₅H₂₂
MW	202.34
InChIKey	VMYXUZSZMNBRCN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	37
Rotat_Bonds	4
Unbranched_Chain	3
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	1
XLogP3	0
XLogP	5.28
logP	4.8449
PSA	0
MR	69.549
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-11.02887
PM7_Total_Energy_ev	-2139.97083
PM7_Electronic_Energy_ev	-14762.93961
PM7_Dipole_Debye	0.5871
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.067
PM7_LUMO_Energy_ev	0.401
PM7_COSMO_Area_square_ang	274.52
PM7_COSMO_Volue_cubic_ang	302.84
PM7_Electron_Affinity_ev	-0.401
PM7_Ionization_Energy_ev	9.067
PM7_Energy_Gap_ev	9.468
PM7_Global_Hardness_ev	4.734
PM7_Global_Softness_ev	0.21123785382340515
PM7_Chemical_Potential_ev	-4.333
PM7_Electronigativity_ev	4.333
PM7_Back_Donation_Energy_ev	-1.1835
PM7_Electrophilicity_ev	1.9829836290663287
OPENEYE_Name	1-[(1~{R})-1,5-dimethylhex-4-enyl]-4-methyl-benzene
SMILES	c1cc(ccc1C)C(C)CCC=C(C)C
Canonical_SMILES	CC(=CCC[C@H](c1ccc(cc1)C)C)C
InChI	1/C15H22/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8-11,14H,5,7H2,1-4H3
InChI_3D	1S/C15H22/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8-11,14H,5,7H2,1-4H3/t14-/m1/s1
AuxInfo	1/0/N:10,11,9,12,13,7,14,1,2,3,4,8,5,15,6/E:(1,2)(8,9)(10,11)/rA:37cCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s5;s8;s8;;s7;s13;s6s12s14;s1;s2;s3;s4;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;3,3.0104,0;3.5,2.1444,0;0,-1,0;4.5,2.1444,0;3,1.2783,0;-1,3.0104,0;2,3.0104,0;1,3.0104,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.25,3.4434,0;.5,-1,0;0,-1.5,0;-.5,-1,0;4.5,2.6444,0;4.5,1.6444,0;5,2.1444,0;3.433,1.0283,0;2.75,.8453,0;2.567,1.5283,0;-1,2.5104,0;-1,3.5104,0;-1.5,3.0104,0;2,2.5104,0;2,3.5104,0;1,2.5104,0;1,3.5104,0;0,3.5104,0;
Duplicates	ChEBI10225;ChEBI62757_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10225.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10225.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10225.sdf