CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188582 (102887)

Formula C₁₇H₂₆

MW 230.39

InChIKey WNXJUKJJHRQMRA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 43

Rotat_Bonds 6

Unbranched_Chain 5

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 1

XLogP3 0

XLogP 6.31

logP 5.3449

PSA 0

MR 79.163

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -18.03772

PM7_Total_Energy_ev -2439.69087

PM7_Electronic_Energy_ev -18463.95278

PM7_Dipole_Debye 0.24265

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.061

PM7_LUMO_Energy_ev 0.458

PM7_COSMO_Area_square_ang 296.97

PM7_COSMO_Volue_cubic_ang 354.3

PM7_Electron_Affinity_ev -0.458

PM7_Ionization_Energy_ev 9.061

PM7_Energy_Gap_ev 9.519

PM7_Global_Hardness_ev 4.7595

PM7_Global_Softness_ev 0.21010610358230908

PM7_Chemical_Potential_ev -4.3015

PM7_Electronigativity_ev 4.3015

PM7_Back_Donation_Energy_ev -1.189875

PM7_Electrophilicity_ev 1.9437863483559197

OPENEYE_Name 1-isopropyl-4-[(~{E})-6-methylhept-3-enyl]benzene

SMILES c1cc(ccc1CCC=CCC(C)C)C(C)C

Canonical_SMILES CC(C/C=C/CCc1ccc(cc1)C(C)C)C

InChI 1/C17H26/c1-14(2)8-6-5-7-9-16-10-12-17(13-11-16)15(3)4/h5-6,10-15H,7-9H2,1-4H3

InChI_3D 1S/C17H26/c1-14(2)8-6-5-7-9-16-10-12-17(13-11-16)15(3)4/h5-6,10-15H,7-9H2,1-4H3/b6-5+

AuxInfo 1/0/N:11,12,9,10,7,8,14,15,13,1,2,3,4,17,16,5,6/E:(1,2)(3,4)(10,11)(12,13)/rA:43nCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;w7;;;;;s5;s7s13;s8;s6s9s10;s11s12s15;s1;s2;s3;s4;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-3,0;-.866,-3.5,0;-1,3.0104,0;1,3.0104,0;-3.0981,-3.366,0;-3.4641,-2,0;0,-1,0;0,-2,0;-1.7321,-3,0;0,3.0104,0;-2.5981,-2.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.433,-3.25,0;-.866,-4,0;-1,2.5104,0;-1,3.5104,0;-1.5,3.0104,0;1,3.5104,0;1.5,3.0104,0;1,2.5104,0;-2.6651,-3.616,0;-3.5311,-3.116,0;-3.3481,-3.799,0;-3.7141,-2.433,0;-3.2141,-1.567,0;-3.8971,-1.75,0;.5,-1,0;-.5,-1,0;-.5,-2,0;.5,-2,0;-1.9821,-3.433,0;-1.4821,-2.567,0;0,3.5104,0;-2.3481,-2.067,0;

Duplicates ChEBI188582

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188582.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188582.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188582.sdf

Formula	C₁₇H₂₆
MW	230.39
InChIKey	WNXJUKJJHRQMRA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	43
Rotat_Bonds	6
Unbranched_Chain	5
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	1
XLogP3	0
XLogP	6.31
logP	5.3449
PSA	0
MR	79.163
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-18.03772
PM7_Total_Energy_ev	-2439.69087
PM7_Electronic_Energy_ev	-18463.95278
PM7_Dipole_Debye	0.24265
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.061
PM7_LUMO_Energy_ev	0.458
PM7_COSMO_Area_square_ang	296.97
PM7_COSMO_Volue_cubic_ang	354.3
PM7_Electron_Affinity_ev	-0.458
PM7_Ionization_Energy_ev	9.061
PM7_Energy_Gap_ev	9.519
PM7_Global_Hardness_ev	4.7595
PM7_Global_Softness_ev	0.21010610358230908
PM7_Chemical_Potential_ev	-4.3015
PM7_Electronigativity_ev	4.3015
PM7_Back_Donation_Energy_ev	-1.189875
PM7_Electrophilicity_ev	1.9437863483559197
OPENEYE_Name	1-isopropyl-4-[(~{E})-6-methylhept-3-enyl]benzene
SMILES	c1cc(ccc1CCC=CCC(C)C)C(C)C
Canonical_SMILES	CC(C/C=C/CCc1ccc(cc1)C(C)C)C
InChI	1/C17H26/c1-14(2)8-6-5-7-9-16-10-12-17(13-11-16)15(3)4/h5-6,10-15H,7-9H2,1-4H3
InChI_3D	1S/C17H26/c1-14(2)8-6-5-7-9-16-10-12-17(13-11-16)15(3)4/h5-6,10-15H,7-9H2,1-4H3/b6-5+
AuxInfo	1/0/N:11,12,9,10,7,8,14,15,13,1,2,3,4,17,16,5,6/E:(1,2)(3,4)(10,11)(12,13)/rA:43nCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;w7;;;;;s5;s7s13;s8;s6s9s10;s11s12s15;s1;s2;s3;s4;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-3,0;-.866,-3.5,0;-1,3.0104,0;1,3.0104,0;-3.0981,-3.366,0;-3.4641,-2,0;0,-1,0;0,-2,0;-1.7321,-3,0;0,3.0104,0;-2.5981,-2.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.433,-3.25,0;-.866,-4,0;-1,2.5104,0;-1,3.5104,0;-1.5,3.0104,0;1,3.5104,0;1.5,3.0104,0;1,2.5104,0;-2.6651,-3.616,0;-3.5311,-3.116,0;-3.3481,-3.799,0;-3.7141,-2.433,0;-3.2141,-1.567,0;-3.8971,-1.75,0;.5,-1,0;-.5,-1,0;-.5,-2,0;.5,-2,0;-1.9821,-3.433,0;-1.4821,-2.567,0;0,3.5104,0;-2.3481,-2.067,0;
Duplicates	ChEBI188582
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188582.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188582.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188582.sdf