CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179296_s0 (95305)

Formula C₁₉H₃₈O

MW 282.51

InChIKey IDEQNIOEFSEJSA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 20

Number_Rings 1

Number_Bonds 58

Rotat_Bonds 15

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 8.09

logP 6.6451

PSA 12.53

MR 92.418

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -103.27782

PM7_Total_Energy_ev -3143.12589

PM7_Electronic_Energy_ev -24390.09154

PM7_Dipole_Debye 2.32259

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.272

PM7_LUMO_Energy_ev 2.347

PM7_COSMO_Area_square_ang 409.24

PM7_COSMO_Volue_cubic_ang 434.8

PM7_Electron_Affinity_ev -2.347

PM7_Ionization_Energy_ev 10.272

PM7_Energy_Gap_ev 12.619

PM7_Global_Hardness_ev 6.3095

PM7_Global_Softness_ev 0.15849116411760045

PM7_Chemical_Potential_ev -3.9625

PM7_Electronigativity_ev 3.9625

PM7_Back_Donation_Energy_ev -1.577375

PM7_Electrophilicity_ev 1.2442670774229336

OPENEYE_Name (2~{R},3~{R})-2-nonyl-3-octyl-oxirane

SMILES C1(C(O1)CCCCCCCCC)CCCCCCCC

Canonical_SMILES CCCCCCCCC[C@H]1O[C@@H]1CCCCCCCC

InChI 1/C19H38O/c1-3-5-7-9-11-13-15-17-19-18(20-19)16-14-12-10-8-6-4-2/h18-19H,3-17H2,1-2H3

InChI_3D 1S/C19H38O/c1-3-5-7-9-11-13-15-17-19-18(20-19)16-14-12-10-8-6-4-2/h18-19H,3-17H2,1-2H3/t18-,19-/m1/s1

AuxInfo 1/0/N:4,3,8,7,12,11,16,15,19,17,18,13,14,9,10,5,6,1,2,20/rA:58cCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13s15;s14;s16s18;s1s2;s1;s2;s3;s3;s3;s4;s4;s4;s5;s5;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:;1,0,0;-7.1974,-.5105,0;9.4595,3.0721,0;-.3033,-1.7235,0;1.9399,.3413,0;-6.2125,-.6838,0;8.5195,2.7307,0;-1.2881,-1.5502,0;2.8799,.6827,0;-5.2276,-.8571,0;7.5796,2.3894,0;-2.273,-1.3769,0;3.8198,1.024,0;-4.2427,-1.0304,0;6.6396,2.048,0;-3.2579,-1.2036,0;4.7598,1.3654,0;5.6997,1.7067,0;.5,.8682,0;-.47,.1707,0;1.0866,-.4924,0;-7.284,-1.0029,0;-7.1107,-.018,0;-7.6898,-.4238,0;9.2888,3.542,0;9.9294,3.2427,0;9.6301,2.6021,0;-.3899,-2.216,0;.1892,-1.8102,0;1.7693,.8113,0;2.1106,-.1286,0;-6.1258,-.1913,0;-6.2991,-1.1762,0;8.6902,2.2607,0;8.3488,3.2007,0;-1.3748,-2.0427,0;-1.2015,-1.0578,0;2.7092,1.1527,0;3.0505,.2127,0;-5.141,-.3646,0;-5.3143,-1.3495,0;7.7502,1.9194,0;7.4089,2.8593,0;-2.3596,-1.8694,0;-2.1864,-.8845,0;3.6491,1.494,0;3.9905,.5541,0;-4.1561,-.5379,0;-4.3294,-1.5228,0;6.8103,1.5781,0;6.469,2.518,0;-3.3445,-1.6961,0;-3.1712,-.7112,0;4.5891,1.8353,0;4.9304,.8954,0;5.8704,1.2367,0;5.529,2.1767,0;

Duplicates ChEBI179296_s0;ChEBI179297

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179296_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179296_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179296_s0.sdf

Formula	C₁₉H₃₈O
MW	282.51
InChIKey	IDEQNIOEFSEJSA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	20
Number_Rings	1
Number_Bonds	58
Rotat_Bonds	15
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	8.09
logP	6.6451
PSA	12.53
MR	92.418
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-103.27782
PM7_Total_Energy_ev	-3143.12589
PM7_Electronic_Energy_ev	-24390.09154
PM7_Dipole_Debye	2.32259
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.272
PM7_LUMO_Energy_ev	2.347
PM7_COSMO_Area_square_ang	409.24
PM7_COSMO_Volue_cubic_ang	434.8
PM7_Electron_Affinity_ev	-2.347
PM7_Ionization_Energy_ev	10.272
PM7_Energy_Gap_ev	12.619
PM7_Global_Hardness_ev	6.3095
PM7_Global_Softness_ev	0.15849116411760045
PM7_Chemical_Potential_ev	-3.9625
PM7_Electronigativity_ev	3.9625
PM7_Back_Donation_Energy_ev	-1.577375
PM7_Electrophilicity_ev	1.2442670774229336
OPENEYE_Name	(2~{R},3~{R})-2-nonyl-3-octyl-oxirane
SMILES	C1(C(O1)CCCCCCCCC)CCCCCCCC
Canonical_SMILES	CCCCCCCCC[C@H]1O[C@@H]1CCCCCCCC
InChI	1/C19H38O/c1-3-5-7-9-11-13-15-17-19-18(20-19)16-14-12-10-8-6-4-2/h18-19H,3-17H2,1-2H3
InChI_3D	1S/C19H38O/c1-3-5-7-9-11-13-15-17-19-18(20-19)16-14-12-10-8-6-4-2/h18-19H,3-17H2,1-2H3/t18-,19-/m1/s1
AuxInfo	1/0/N:4,3,8,7,12,11,16,15,19,17,18,13,14,9,10,5,6,1,2,20/rA:58cCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13s15;s14;s16s18;s1s2;s1;s2;s3;s3;s3;s4;s4;s4;s5;s5;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:;1,0,0;-7.1974,-.5105,0;9.4595,3.0721,0;-.3033,-1.7235,0;1.9399,.3413,0;-6.2125,-.6838,0;8.5195,2.7307,0;-1.2881,-1.5502,0;2.8799,.6827,0;-5.2276,-.8571,0;7.5796,2.3894,0;-2.273,-1.3769,0;3.8198,1.024,0;-4.2427,-1.0304,0;6.6396,2.048,0;-3.2579,-1.2036,0;4.7598,1.3654,0;5.6997,1.7067,0;.5,.8682,0;-.47,.1707,0;1.0866,-.4924,0;-7.284,-1.0029,0;-7.1107,-.018,0;-7.6898,-.4238,0;9.2888,3.542,0;9.9294,3.2427,0;9.6301,2.6021,0;-.3899,-2.216,0;.1892,-1.8102,0;1.7693,.8113,0;2.1106,-.1286,0;-6.1258,-.1913,0;-6.2991,-1.1762,0;8.6902,2.2607,0;8.3488,3.2007,0;-1.3748,-2.0427,0;-1.2015,-1.0578,0;2.7092,1.1527,0;3.0505,.2127,0;-5.141,-.3646,0;-5.3143,-1.3495,0;7.7502,1.9194,0;7.4089,2.8593,0;-2.3596,-1.8694,0;-2.1864,-.8845,0;3.6491,1.494,0;3.9905,.5541,0;-4.1561,-.5379,0;-4.3294,-1.5228,0;6.8103,1.5781,0;6.469,2.518,0;-3.3445,-1.6961,0;-3.1712,-.7112,0;4.5891,1.8353,0;4.9304,.8954,0;5.8704,1.2367,0;5.529,2.1767,0;
Duplicates	ChEBI179296_s0;ChEBI179297
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179296_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179296_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179296_s0.sdf