CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15580 (4988)

Formula C₁₆H₂₆O₃

MW 266.38

InChIKey CZRJNVJQSPMQTQ-HCKMINDGNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 19

Number_Rings 1

Number_Bonds 45

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.35

logP 4.0915

PSA 49.83

MR 78.8588

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -129.729

PM7_Total_Energy_ev -3202.04807

PM7_Electronic_Energy_ev -22171.06239

PM7_Dipole_Debye 3.85779

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.533

PM7_LUMO_Energy_ev -0.019

PM7_COSMO_Area_square_ang 335.23

PM7_COSMO_Volue_cubic_ang 368.7

PM7_Electron_Affinity_ev 0.019

PM7_Ionization_Energy_ev 9.533

PM7_Energy_Gap_ev 9.514

PM7_Global_Hardness_ev 4.757

PM7_Global_Softness_ev 0.21021652301870927

PM7_Chemical_Potential_ev -4.776

PM7_Electronigativity_ev 4.776

PM7_Back_Donation_Energy_ev -1.18925

PM7_Electrophilicity_ev 2.397537944082405

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

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

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

InChI 1/C16H26O3/c1-5-16(4)14(19-16)10-9-12(2)7-6-8-13(3)11-15(17)18/h7,11,14H,5-6,8-10H2,1-4H3,(H,17,18)/f/h17H

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

AuxInfo 1/1/N:11,9,8,10,16,12,2,13,14,15,1,4,3,6,5,7,17,19,18/E:(17,18)/F:11,9,8,10,16,12,2,13,14,15,1,4,3,6,5,7,19,17,18/rA:45cCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;s1;;s6;s3;s4;s7;;s2;s3s12;s4;s6s14;s7s11;d5;s6s7;s5;s1;s2;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s19;/rC:-6.5796,2.3894,0;-3.5854,.3807,0;-6.4052,1.4047,0;-2.8198,1.024,0;-7.5195,2.7307,0;;1,0,0;-7.1708,.7614,0;-2.9942,2.0087,0;2.6449,.5973,0;1.4766,-2.7084,0;-4.5253,.722,0;-5.4653,1.0634,0;-1.8799,.6827,0;-.9399,.3413,0;1.3033,-1.7235,0;-8.2851,2.0874,0;.5,.8682,0;-7.6939,3.7154,0;-6.1968,2.7111,0;-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;-4.3547,1.192,0;-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;-8.1638,3.8861,0;

Duplicates ChEBI15580;ChEBI188206

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15580.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15580.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15580.sdf

Formula	C₁₆H₂₆O₃
MW	266.38
InChIKey	CZRJNVJQSPMQTQ-HCKMINDGNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	19
Number_Rings	1
Number_Bonds	45
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.35
logP	4.0915
PSA	49.83
MR	78.8588
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-129.729
PM7_Total_Energy_ev	-3202.04807
PM7_Electronic_Energy_ev	-22171.06239
PM7_Dipole_Debye	3.85779
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.533
PM7_LUMO_Energy_ev	-0.019
PM7_COSMO_Area_square_ang	335.23
PM7_COSMO_Volue_cubic_ang	368.7
PM7_Electron_Affinity_ev	0.019
PM7_Ionization_Energy_ev	9.533
PM7_Energy_Gap_ev	9.514
PM7_Global_Hardness_ev	4.757
PM7_Global_Softness_ev	0.21021652301870927
PM7_Chemical_Potential_ev	-4.776
PM7_Electronigativity_ev	4.776
PM7_Back_Donation_Energy_ev	-1.18925
PM7_Electrophilicity_ev	2.397537944082405
OPENEYE_Name	(2~{E},6~{E})-9-[(2~{R},3~{S})-3-ethyl-3-methyl-oxiran-2-yl]-3,7-dimethyl-nona-2,6-dienoic acid
SMILES	C(=C(C)CCC=C(C)CCC1C(O1)(C)CC)C(=O)O
Canonical_SMILES	CC[C@]1(C)O[C@@H]1CC/C(=C/CC/C(=C/C(=O)O)/C)/C
InChI	1/C16H26O3/c1-5-16(4)14(19-16)10-9-12(2)7-6-8-13(3)11-15(17)18/h7,11,14H,5-6,8-10H2,1-4H3,(H,17,18)/f/h17H
InChI_3D	1S/C16H26O3/c1-5-16(4)14(19-16)10-9-12(2)7-6-8-13(3)11-15(17)18/h7,11,14H,5-6,8-10H2,1-4H3,(H,17,18)/b12-7+,13-11+/t14-,16+/m1/s1
AuxInfo	1/1/N:11,9,8,10,16,12,2,13,14,15,1,4,3,6,5,7,17,19,18/E:(17,18)/F:11,9,8,10,16,12,2,13,14,15,1,4,3,6,5,7,19,17,18/rA:45cCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;s1;;s6;s3;s4;s7;;s2;s3s12;s4;s6s14;s7s11;d5;s6s7;s5;s1;s2;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s19;/rC:-6.5796,2.3894,0;-3.5854,.3807,0;-6.4052,1.4047,0;-2.8198,1.024,0;-7.5195,2.7307,0;;1,0,0;-7.1708,.7614,0;-2.9942,2.0087,0;2.6449,.5973,0;1.4766,-2.7084,0;-4.5253,.722,0;-5.4653,1.0634,0;-1.8799,.6827,0;-.9399,.3413,0;1.3033,-1.7235,0;-8.2851,2.0874,0;.5,.8682,0;-7.6939,3.7154,0;-6.1968,2.7111,0;-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;-4.3547,1.192,0;-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;-8.1638,3.8861,0;
Duplicates	ChEBI15580;ChEBI188206
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15580.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15580.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15580.sdf