CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15581 (4989)

Formula C₁₇H₂₈O₃

MW 280.41

InChIKey CPVQJXZBSGXTGJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 20

Number_Rings 1

Number_Bonds 48

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 2

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 3.09

logP 4.1799

PSA 38.83

MR 83.179

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -127.09683

PM7_Total_Energy_ev -3351.54742

PM7_Electronic_Energy_ev -26103.9037

PM7_Dipole_Debye 1.86531

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.374

PM7_LUMO_Energy_ev 0.189

PM7_COSMO_Area_square_ang 320.85

PM7_COSMO_Volue_cubic_ang 399.27

PM7_Electron_Affinity_ev -0.189

PM7_Ionization_Energy_ev 9.374

PM7_Energy_Gap_ev 9.563

PM7_Global_Hardness_ev 4.7815

PM7_Global_Softness_ev 0.20913939140437102

PM7_Chemical_Potential_ev -4.5925

PM7_Electronigativity_ev 4.5925

PM7_Back_Donation_Energy_ev -1.195375

PM7_Electrophilicity_ev 2.2054853341001777

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

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

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

InChI 1/C17H28O3/c1-6-17(4)15(20-17)11-10-13(2)8-7-9-14(3)12-16(18)19-5/h8,12,15H,6-7,9-11H2,1-5H3

InChI_3D 1S/C17H28O3/c1-6-17(4)15(20-17)11-10-13(2)8-7-9-14(3)12-16(18)19-5/h8,12,15H,6-7,9-11H2,1-5H3/b13-8+,14-12+/t15-,17+/m1/s1

AuxInfo 1/0/N:11,9,8,10,12,17,13,2,14,15,16,1,4,3,6,5,7,18,20,19/rA:48cCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;s1;;s6;s3;s4;s7;;;s2;s3s13;s4;s6s15;s7s11;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;s17;s17;/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;1.4766,-2.7084,0;-5.2228,4.6607,0;-4.5253,.722,0;-5.4653,1.0634,0;-1.8799,.6827,0;-.9399,.3413,0;1.3033,-1.7235,0;-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;1.969,-2.6217,0;.9841,-2.795,0;1.5632,-3.2008,0;-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;1.7957,-1.6369,0;.8108,-1.8102,0;

Duplicates ChEBI15581

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15581.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15581.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15581.sdf

Formula	C₁₇H₂₈O₃
MW	280.41
InChIKey	CPVQJXZBSGXTGJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	20
Number_Rings	1
Number_Bonds	48
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	2
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	3.09
logP	4.1799
PSA	38.83
MR	83.179
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-127.09683
PM7_Total_Energy_ev	-3351.54742
PM7_Electronic_Energy_ev	-26103.9037
PM7_Dipole_Debye	1.86531
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.374
PM7_LUMO_Energy_ev	0.189
PM7_COSMO_Area_square_ang	320.85
PM7_COSMO_Volue_cubic_ang	399.27
PM7_Electron_Affinity_ev	-0.189
PM7_Ionization_Energy_ev	9.374
PM7_Energy_Gap_ev	9.563
PM7_Global_Hardness_ev	4.7815
PM7_Global_Softness_ev	0.20913939140437102
PM7_Chemical_Potential_ev	-4.5925
PM7_Electronigativity_ev	4.5925
PM7_Back_Donation_Energy_ev	-1.195375
PM7_Electrophilicity_ev	2.2054853341001777
OPENEYE_Name	methyl (2~{E},6~{E})-9-[(2~{R},3~{S})-3-ethyl-3-methyl-oxiran-2-yl]-3,7-dimethyl-nona-2,6-dienoate
SMILES	C(=C(C)CCC=C(C)CCC1C(O1)(C)CC)C(=O)OC
Canonical_SMILES	COC(=O)/C=C(/CC/C=C(/CC[C@H]1O[C@@]1(C)CC)C)C
InChI	1/C17H28O3/c1-6-17(4)15(20-17)11-10-13(2)8-7-9-14(3)12-16(18)19-5/h8,12,15H,6-7,9-11H2,1-5H3
InChI_3D	1S/C17H28O3/c1-6-17(4)15(20-17)11-10-13(2)8-7-9-14(3)12-16(18)19-5/h8,12,15H,6-7,9-11H2,1-5H3/b13-8+,14-12+/t15-,17+/m1/s1
AuxInfo	1/0/N:11,9,8,10,12,17,13,2,14,15,16,1,4,3,6,5,7,18,20,19/rA:48cCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;s1;;s6;s3;s4;s7;;;s2;s3s13;s4;s6s15;s7s11;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;s17;s17;/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;1.4766,-2.7084,0;-5.2228,4.6607,0;-4.5253,.722,0;-5.4653,1.0634,0;-1.8799,.6827,0;-.9399,.3413,0;1.3033,-1.7235,0;-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;1.969,-2.6217,0;.9841,-2.795,0;1.5632,-3.2008,0;-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;1.7957,-1.6369,0;.8108,-1.8102,0;
Duplicates	ChEBI15581
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15581.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15581.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15581.sdf