CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187496 (101919)

Formula C₁₉H₃₆O

MW 280.49

InChIKey KZUXZKOKPZTLGK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 20

Number_Rings 1

Number_Bonds 56

Rotat_Bonds 14

Unbranched_Chain 9

Chiral_Centers 2

ONatoms 1

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 1

XLogP3 0

XLogP 7.03

logP 6.4211

PSA 12.53

MR 91.944

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -76.28638

PM7_Total_Energy_ev -3115.31142

PM7_Electronic_Energy_ev -23605.39238

PM7_Dipole_Debye 2.51059

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.763

PM7_LUMO_Energy_ev 1.028

PM7_COSMO_Area_square_ang 406.16

PM7_COSMO_Volue_cubic_ang 424.74

PM7_Electron_Affinity_ev -1.028

PM7_Ionization_Energy_ev 9.763

PM7_Energy_Gap_ev 10.791

PM7_Global_Hardness_ev 5.3955

PM7_Global_Softness_ev 0.18533963488091929

PM7_Chemical_Potential_ev -4.3675

PM7_Electronigativity_ev 4.3675

PM7_Back_Donation_Energy_ev -1.348875

PM7_Electrophilicity_ev 1.7676819803539987

OPENEYE_Name (2~{R},3~{S})-2-nonyl-3-[(~{Z})-oct-2-enyl]oxirane

SMILES C(=CCCCCC)CC1C(O1)CCCCCCCCC

Canonical_SMILES CCCCCCCCC[C@H]1O[C@H]1C/C=CCCCCC

InChI 1/C19H36O/c1-3-5-7-9-11-13-15-17-19-18(20-19)16-14-12-10-8-6-4-2/h12,14,18-19H,3-11,13,15-17H2,1-2H3

InChI_3D 1S/C19H36O/c1-3-5-7-9-11-13-15-17-19-18(20-19)16-14-12-10-8-6-4-2/h12,14,18-19H,3-11,13,15-17H2,1-2H3/b14-12-/t18-,19+/m0/s1

AuxInfo 1/0/N:6,5,11,10,15,14,17,12,19,8,18,2,16,1,13,7,9,3,4,20/rA:56cCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;s3;;;s1s3;s2;s4;s5;s6;s8;s9;s10s12;s11;s13;s15;s16;s17s18;s3s4;s1;s2;s3;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;/rC:-.4766,-2.7084,0;.2897,-3.3509,0;;1,0,0;-.5767,-8.2753,0;9.4595,3.0721,0;-.3033,-1.7235,0;.1164,-4.3358,0;1.9399,.3413,0;-.4034,-7.2904,0;8.5195,2.7307,0;-.0569,-5.3206,0;2.8799,.6827,0;-.2302,-6.3055,0;7.5796,2.3894,0;3.8198,1.024,0;6.6396,2.048,0;4.7598,1.3654,0;5.6997,1.7067,0;.5,.8682,0;-.9463,-2.8796,0;.7595,-3.1797,0;-.47,.1707,0;1.0866,-.4924,0;-1.0692,-8.1886,0;-.0843,-8.3619,0;-.6634,-8.7677,0;9.2888,3.542,0;9.9294,3.2427,0;9.6301,2.6021,0;.1892,-1.8102,0;-.7957,-1.6369,0;-.376,-4.2491,0;.6089,-4.4224,0;1.7693,.8113,0;2.1106,-.1286,0;.089,-7.377,0;-.8959,-7.2037,0;8.6902,2.2607,0;8.3488,3.2007,0;-.5493,-5.234,0;.4356,-5.4073,0;2.7092,1.1527,0;3.0505,.2127,0;.2623,-6.3922,0;-.7226,-6.2189,0;7.7502,1.9194,0;7.4089,2.8593,0;3.6491,1.494,0;3.9905,.5541,0;6.8103,1.5781,0;6.469,2.518,0;4.5891,1.8353,0;4.9304,.8954,0;5.8704,1.2367,0;5.529,2.1767,0;

Duplicates ChEBI187496

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187496.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187496.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187496.sdf

Formula	C₁₉H₃₆O
MW	280.49
InChIKey	KZUXZKOKPZTLGK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	20
Number_Rings	1
Number_Bonds	56
Rotat_Bonds	14
Unbranched_Chain	9
Chiral_Centers	2
ONatoms	1
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	1
XLogP3	0
XLogP	7.03
logP	6.4211
PSA	12.53
MR	91.944
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-76.28638
PM7_Total_Energy_ev	-3115.31142
PM7_Electronic_Energy_ev	-23605.39238
PM7_Dipole_Debye	2.51059
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.763
PM7_LUMO_Energy_ev	1.028
PM7_COSMO_Area_square_ang	406.16
PM7_COSMO_Volue_cubic_ang	424.74
PM7_Electron_Affinity_ev	-1.028
PM7_Ionization_Energy_ev	9.763
PM7_Energy_Gap_ev	10.791
PM7_Global_Hardness_ev	5.3955
PM7_Global_Softness_ev	0.18533963488091929
PM7_Chemical_Potential_ev	-4.3675
PM7_Electronigativity_ev	4.3675
PM7_Back_Donation_Energy_ev	-1.348875
PM7_Electrophilicity_ev	1.7676819803539987
OPENEYE_Name	(2~{R},3~{S})-2-nonyl-3-[(~{Z})-oct-2-enyl]oxirane
SMILES	C(=CCCCCC)CC1C(O1)CCCCCCCCC
Canonical_SMILES	CCCCCCCCC[C@H]1O[C@H]1C/C=CCCCCC
InChI	1/C19H36O/c1-3-5-7-9-11-13-15-17-19-18(20-19)16-14-12-10-8-6-4-2/h12,14,18-19H,3-11,13,15-17H2,1-2H3
InChI_3D	1S/C19H36O/c1-3-5-7-9-11-13-15-17-19-18(20-19)16-14-12-10-8-6-4-2/h12,14,18-19H,3-11,13,15-17H2,1-2H3/b14-12-/t18-,19+/m0/s1
AuxInfo	1/0/N:6,5,11,10,15,14,17,12,19,8,18,2,16,1,13,7,9,3,4,20/rA:56cCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;s3;;;s1s3;s2;s4;s5;s6;s8;s9;s10s12;s11;s13;s15;s16;s17s18;s3s4;s1;s2;s3;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;/rC:-.4766,-2.7084,0;.2897,-3.3509,0;;1,0,0;-.5767,-8.2753,0;9.4595,3.0721,0;-.3033,-1.7235,0;.1164,-4.3358,0;1.9399,.3413,0;-.4034,-7.2904,0;8.5195,2.7307,0;-.0569,-5.3206,0;2.8799,.6827,0;-.2302,-6.3055,0;7.5796,2.3894,0;3.8198,1.024,0;6.6396,2.048,0;4.7598,1.3654,0;5.6997,1.7067,0;.5,.8682,0;-.9463,-2.8796,0;.7595,-3.1797,0;-.47,.1707,0;1.0866,-.4924,0;-1.0692,-8.1886,0;-.0843,-8.3619,0;-.6634,-8.7677,0;9.2888,3.542,0;9.9294,3.2427,0;9.6301,2.6021,0;.1892,-1.8102,0;-.7957,-1.6369,0;-.376,-4.2491,0;.6089,-4.4224,0;1.7693,.8113,0;2.1106,-.1286,0;.089,-7.377,0;-.8959,-7.2037,0;8.6902,2.2607,0;8.3488,3.2007,0;-.5493,-5.234,0;.4356,-5.4073,0;2.7092,1.1527,0;3.0505,.2127,0;.2623,-6.3922,0;-.7226,-6.2189,0;7.7502,1.9194,0;7.4089,2.8593,0;3.6491,1.494,0;3.9905,.5541,0;6.8103,1.5781,0;6.469,2.518,0;4.5891,1.8353,0;4.9304,.8954,0;5.8704,1.2367,0;5.529,2.1767,0;
Duplicates	ChEBI187496
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187496.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187496.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187496.sdf