CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI27493 (7639)

Formula C₁₆H₂₆O₃

MW 266.38

InChIKey QVJMXSGZTCGLHZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 19

Number_Rings 1

Number_Bonds 45

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.6

logP 3.7898

PSA 38.83

MR 78.372

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -122.32078

PM7_Total_Energy_ev -3201.61749

PM7_Electronic_Energy_ev -24007.45723

PM7_Dipole_Debye 1.87447

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.387

PM7_LUMO_Energy_ev 0.177

PM7_COSMO_Area_square_ang 305.93

PM7_COSMO_Volue_cubic_ang 377.73

PM7_Electron_Affinity_ev -0.177

PM7_Ionization_Energy_ev 9.387

PM7_Energy_Gap_ev 9.564

PM7_Global_Hardness_ev 4.782

PM7_Global_Softness_ev 0.20911752404851527

PM7_Chemical_Potential_ev -4.605

PM7_Electronigativity_ev 4.605

PM7_Back_Donation_Energy_ev -1.1955

PM7_Electrophilicity_ev 2.217275721455458

OPENEYE_Name methyl (2~{E},6~{E})-9-[(2~{R})-3,3-dimethyloxiran-2-yl]-3,7-dimethyl-nona-2,6-dienoate

SMILES C(=C(C)CCC=C(C)CCC1C(O1)(C)C)C(=O)OC

Canonical_SMILES COC(=O)/C=C(/CC/C=C(/CC[C@H]1OC1(C)C)C)C

InChI 1/C16H26O3/c1-12(9-10-14-16(3,4)19-14)7-6-8-13(2)11-15(17)18-5/h7,11,14H,6,8-10H2,1-5H3

InChI_3D 1S/C16H26O3/c1-12(9-10-14-16(3,4)19-14)7-6-8-13(2)11-15(17)18-5/h7,11,14H,6,8-10H2,1-5H3/b12-7+,13-11+/t14-/m1/s1

AuxInfo 1/0/N:9,8,10,11,12,13,2,14,15,16,1,4,3,6,5,7,17,19,18/E:(3,4)/rA:45cCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;s1;;s6;s3;s4;s7;s7;;s2;s3s13;s4;s6s15;d5;s6s7;s5s12;s1;s2;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;/rC:-6.5796,2.3894,0;-3.5854,.3807,0;-6.4052,1.4047,0;-2.8198,1.024,0;-5.814,3.0327,0;;1,0,0;-7.1708,.7614,0;-2.9942,2.0087,0;2.6449,.5973,0;1.3033,-1.7235,0;-5.2228,4.6607,0;-4.5253,.722,0;-5.4653,1.0634,0;-1.8799,.6827,0;-.9399,.3413,0;-4.8741,2.6914,0;.5,.8682,0;-5.9884,4.0174,0;-7.0495,2.5601,0;-3.4982,-.1117,0;-.0866,-.4924,0;-7.4925,1.1441,0;-6.8491,.3786,0;-7.5536,.4397,0;-3.4865,1.9215,0;-2.5018,2.0959,0;-3.0814,2.501,0;2.4742,1.0673,0;2.8156,.1274,0;3.1149,.768,0;1.7957,-1.6369,0;.8108,-1.8102,0;1.3899,-2.216,0;-4.9011,4.278,0;-5.5445,5.0435,0;-4.84,4.9824,0;-4.3547,1.192,0;-4.696,.252,0;-5.6359,.5934,0;-5.2946,1.5333,0;-1.7092,1.1527,0;-2.0505,.2127,0;-1.1106,-.1286,0;-.7693,.8113,0;

Duplicates ChEBI27493

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27493.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27493.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27493.sdf

Formula	C₁₆H₂₆O₃
MW	266.38
InChIKey	QVJMXSGZTCGLHZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	19
Number_Rings	1
Number_Bonds	45
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.6
logP	3.7898
PSA	38.83
MR	78.372
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-122.32078
PM7_Total_Energy_ev	-3201.61749
PM7_Electronic_Energy_ev	-24007.45723
PM7_Dipole_Debye	1.87447
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.387
PM7_LUMO_Energy_ev	0.177
PM7_COSMO_Area_square_ang	305.93
PM7_COSMO_Volue_cubic_ang	377.73
PM7_Electron_Affinity_ev	-0.177
PM7_Ionization_Energy_ev	9.387
PM7_Energy_Gap_ev	9.564
PM7_Global_Hardness_ev	4.782
PM7_Global_Softness_ev	0.20911752404851527
PM7_Chemical_Potential_ev	-4.605
PM7_Electronigativity_ev	4.605
PM7_Back_Donation_Energy_ev	-1.1955
PM7_Electrophilicity_ev	2.217275721455458
OPENEYE_Name	methyl (2~{E},6~{E})-9-[(2~{R})-3,3-dimethyloxiran-2-yl]-3,7-dimethyl-nona-2,6-dienoate
SMILES	C(=C(C)CCC=C(C)CCC1C(O1)(C)C)C(=O)OC
Canonical_SMILES	COC(=O)/C=C(/CC/C=C(/CC[C@H]1OC1(C)C)C)C
InChI	1/C16H26O3/c1-12(9-10-14-16(3,4)19-14)7-6-8-13(2)11-15(17)18-5/h7,11,14H,6,8-10H2,1-5H3
InChI_3D	1S/C16H26O3/c1-12(9-10-14-16(3,4)19-14)7-6-8-13(2)11-15(17)18-5/h7,11,14H,6,8-10H2,1-5H3/b12-7+,13-11+/t14-/m1/s1
AuxInfo	1/0/N:9,8,10,11,12,13,2,14,15,16,1,4,3,6,5,7,17,19,18/E:(3,4)/rA:45cCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;s1;;s6;s3;s4;s7;s7;;s2;s3s13;s4;s6s15;d5;s6s7;s5s12;s1;s2;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;/rC:-6.5796,2.3894,0;-3.5854,.3807,0;-6.4052,1.4047,0;-2.8198,1.024,0;-5.814,3.0327,0;;1,0,0;-7.1708,.7614,0;-2.9942,2.0087,0;2.6449,.5973,0;1.3033,-1.7235,0;-5.2228,4.6607,0;-4.5253,.722,0;-5.4653,1.0634,0;-1.8799,.6827,0;-.9399,.3413,0;-4.8741,2.6914,0;.5,.8682,0;-5.9884,4.0174,0;-7.0495,2.5601,0;-3.4982,-.1117,0;-.0866,-.4924,0;-7.4925,1.1441,0;-6.8491,.3786,0;-7.5536,.4397,0;-3.4865,1.9215,0;-2.5018,2.0959,0;-3.0814,2.501,0;2.4742,1.0673,0;2.8156,.1274,0;3.1149,.768,0;1.7957,-1.6369,0;.8108,-1.8102,0;1.3899,-2.216,0;-4.9011,4.278,0;-5.5445,5.0435,0;-4.84,4.9824,0;-4.3547,1.192,0;-4.696,.252,0;-5.6359,.5934,0;-5.2946,1.5333,0;-1.7092,1.1527,0;-2.0505,.2127,0;-1.1106,-.1286,0;-.7693,.8113,0;
Duplicates	ChEBI27493
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27493.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27493.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27493.sdf