CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179586 (95556)

Formula C₁₉H₃₄O

MW 278.48

InChIKey CEWBAXULNPORDY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 20

Number_Rings 1

Number_Bonds 54

Rotat_Bonds 13

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 6.38

logP 6.1971

PSA 12.53

MR 91.47

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -53.63246

PM7_Total_Energy_ev -3087.5445

PM7_Electronic_Energy_ev -24555.27498

PM7_Dipole_Debye 2.23679

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.653

PM7_LUMO_Energy_ev 0.875

PM7_COSMO_Area_square_ang 369.09

PM7_COSMO_Volue_cubic_ang 427.98

PM7_Electron_Affinity_ev -0.875

PM7_Ionization_Energy_ev 9.653

PM7_Energy_Gap_ev 10.528

PM7_Global_Hardness_ev 5.264

PM7_Global_Softness_ev 0.1899696048632219

PM7_Chemical_Potential_ev -4.389

PM7_Electronigativity_ev 4.389

PM7_Back_Donation_Energy_ev -1.316

PM7_Electrophilicity_ev 1.8297227393617022

OPENEYE_Name (2~{R},3~{S})-2-nonyl-3-[(2~{Z},5~{Z})-octa-2,5-dienyl]oxirane

SMILES C(=CCC1C(O1)CCCCCCCCC)CC=CCC

Canonical_SMILES CCCCCCCCC[C@H]1O[C@H]1C/C=CC/C=CCC

InChI 1/C19H34O/c1-3-5-7-9-11-13-15-17-19-18(20-19)16-14-12-10-8-6-4-2/h6,8,12,14,18-19H,3-5,7,9-11,13,15-17H2,1-2H3

InChI_3D 1S/C19H34O/c1-3-5-7-9-11-13-15-17-19-18(20-19)16-14-12-10-8-6-4-2/h6,8,12,14,18-19H,3-5,7,9-11,13,15-17H2,1-2H3/b8-6-,14-12-/t18-,19+/m0/s1

AuxInfo 1/0/N:8,7,13,11,15,4,17,2,19,9,18,1,16,3,14,10,12,5,6,20/rA:54cCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;s5;;;s1s2;s3s5;s4s7;s6;s8;s12;s13;s14;s15;s16;s17s18;s5s6;s1;s2;s3;s4;s5;s6;s7;s7;s7;s8;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:-1.4161,-3.0508,0;-1.7627,-5.0205,0;-.4766,-2.7084,0;-2.7023,-5.3629,0;;1,0,0;-3.0489,-7.3326,0;9.4595,3.0721,0;-1.5894,-4.0356,0;-.3033,-1.7235,0;-2.8756,-6.3477,0;1.9399,.3413,0;8.5195,2.7307,0;2.8799,.6827,0;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;-1.7993,-2.7295,0;-1.3796,-5.3418,0;-.0934,-3.0296,0;-3.0854,-5.0416,0;-.47,.1707,0;1.0866,-.4924,0;-2.5564,-7.4192,0;-3.5413,-7.2459,0;-3.1355,-7.825,0;9.2888,3.542,0;9.9294,3.2427,0;9.6301,2.6021,0;-1.097,-4.1223,0;-2.0818,-3.949,0;-.7957,-1.6369,0;.1892,-1.8102,0;-2.3831,-6.4344,0;-3.368,-6.2611,0;1.7693,.8113,0;2.1106,-.1286,0;8.6902,2.2607,0;8.3488,3.2007,0;2.7092,1.1527,0;3.0505,.2127,0;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 ChEBI179586;ChEBI179587

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179586.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179586.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179586.sdf

Formula	C₁₉H₃₄O
MW	278.48
InChIKey	CEWBAXULNPORDY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	20
Number_Rings	1
Number_Bonds	54
Rotat_Bonds	13
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	6.38
logP	6.1971
PSA	12.53
MR	91.47
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-53.63246
PM7_Total_Energy_ev	-3087.5445
PM7_Electronic_Energy_ev	-24555.27498
PM7_Dipole_Debye	2.23679
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.653
PM7_LUMO_Energy_ev	0.875
PM7_COSMO_Area_square_ang	369.09
PM7_COSMO_Volue_cubic_ang	427.98
PM7_Electron_Affinity_ev	-0.875
PM7_Ionization_Energy_ev	9.653
PM7_Energy_Gap_ev	10.528
PM7_Global_Hardness_ev	5.264
PM7_Global_Softness_ev	0.1899696048632219
PM7_Chemical_Potential_ev	-4.389
PM7_Electronigativity_ev	4.389
PM7_Back_Donation_Energy_ev	-1.316
PM7_Electrophilicity_ev	1.8297227393617022
OPENEYE_Name	(2~{R},3~{S})-2-nonyl-3-[(2~{Z},5~{Z})-octa-2,5-dienyl]oxirane
SMILES	C(=CCC1C(O1)CCCCCCCCC)CC=CCC
Canonical_SMILES	CCCCCCCCC[C@H]1O[C@H]1C/C=CC/C=CCC
InChI	1/C19H34O/c1-3-5-7-9-11-13-15-17-19-18(20-19)16-14-12-10-8-6-4-2/h6,8,12,14,18-19H,3-5,7,9-11,13,15-17H2,1-2H3
InChI_3D	1S/C19H34O/c1-3-5-7-9-11-13-15-17-19-18(20-19)16-14-12-10-8-6-4-2/h6,8,12,14,18-19H,3-5,7,9-11,13,15-17H2,1-2H3/b8-6-,14-12-/t18-,19+/m0/s1
AuxInfo	1/0/N:8,7,13,11,15,4,17,2,19,9,18,1,16,3,14,10,12,5,6,20/rA:54cCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;s5;;;s1s2;s3s5;s4s7;s6;s8;s12;s13;s14;s15;s16;s17s18;s5s6;s1;s2;s3;s4;s5;s6;s7;s7;s7;s8;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:-1.4161,-3.0508,0;-1.7627,-5.0205,0;-.4766,-2.7084,0;-2.7023,-5.3629,0;;1,0,0;-3.0489,-7.3326,0;9.4595,3.0721,0;-1.5894,-4.0356,0;-.3033,-1.7235,0;-2.8756,-6.3477,0;1.9399,.3413,0;8.5195,2.7307,0;2.8799,.6827,0;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;-1.7993,-2.7295,0;-1.3796,-5.3418,0;-.0934,-3.0296,0;-3.0854,-5.0416,0;-.47,.1707,0;1.0866,-.4924,0;-2.5564,-7.4192,0;-3.5413,-7.2459,0;-3.1355,-7.825,0;9.2888,3.542,0;9.9294,3.2427,0;9.6301,2.6021,0;-1.097,-4.1223,0;-2.0818,-3.949,0;-.7957,-1.6369,0;.1892,-1.8102,0;-2.3831,-6.4344,0;-3.368,-6.2611,0;1.7693,.8113,0;2.1106,-.1286,0;8.6902,2.2607,0;8.3488,3.2007,0;2.7092,1.1527,0;3.0505,.2127,0;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	ChEBI179586;ChEBI179587
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179586.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179586.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179586.sdf