CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187227 (101668)

Formula C₁₈H₂₂O₃

MW 286.37

InChIKey SWRMRPSAQGCYAR-LILDFLRNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 21

Number_Rings 1

Number_Bonds 43

Rotat_Bonds 10

Unbranched_Chain 9

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 3.66

logP 3.3181

PSA 49.83

MR 84.7588

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 5.4282

PM7_Total_Energy_ev -3390.19066

PM7_Electronic_Energy_ev -21047.02032

PM7_Dipole_Debye 3.16871

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.102

PM7_LUMO_Energy_ev 0.011

PM7_COSMO_Area_square_ang 380.06

PM7_COSMO_Volue_cubic_ang 386.54

PM7_Electron_Affinity_ev -0.011

PM7_Ionization_Energy_ev 9.102

PM7_Energy_Gap_ev 9.113

PM7_Global_Hardness_ev 4.5565

PM7_Global_Softness_ev 0.21946669592889279

PM7_Chemical_Potential_ev -4.5455

PM7_Electronigativity_ev 4.5455

PM7_Back_Donation_Energy_ev -1.139125

PM7_Electrophilicity_ev 2.2672632777351036

OPENEYE_Name 7-[(2~{R},3~{R})-3-[(4~{Z},6~{Z})-nona-4,6-dienyl]oxiran-2-yl]hepta-4,6-diynoic acid

SMILES C(#CC1C(O1)CCCC=CC=CCC)C#CCCC(=O)O

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

InChI 1/C18H22O3/c1-2-3-4-5-6-7-10-13-16-17(21-16)14-11-8-9-12-15-18(19)20/h3-6,16-17H,2,7,10,12-13,15H2,1H3,(H,19,20)/f/h19H

InChI_3D 1S/C18H22O3/c1-2-3-4-5-6-7-10-13-16-17(21-16)14-11-8-9-12-15-18(19)20/h3-6,16-17H,2,7,10,12-13,15H2,1H3,(H,19,20)/b4-3-,6-5-/t16-,17-/m1/s1

AuxInfo 1/1/N:12,14,7,5,6,8,15,2,4,18,1,13,17,3,16,11,10,9,19,21,20/E:(19,20)/F:12,14,7,5,6,8,15,2,4,18,1,13,17,3,16,11,10,9,21,19,20/rA:43cCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHH/rB:s1;t1;t2;;s5;w5;w6;;s3;s10;;s4;s7s12;s8;s9s13;s11;s15s17;d9;s10s11;s9;s5;s6;s7;s8;s10;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s21;/rC:-1.8799,.6827,0;-2.8198,1.024,0;-.9399,.3413,0;-3.7598,1.3654,0;2.936,-6.0054,0;2.7627,-5.0205,0;2.1697,-6.6479,0;1.8231,-4.6781,0;-6.5796,2.3894,0;;1,0,0;2.5163,-8.6176,0;-4.6997,1.7067,0;2.343,-7.6327,0;1.6498,-3.6933,0;-5.6396,2.048,0;1.3033,-1.7235,0;1.4766,-2.7084,0;-6.7539,3.3741,0;.5,.8682,0;-7.3452,1.746,0;3.4058,-6.1765,0;3.1458,-4.6992,0;1.6999,-6.4767,0;1.44,-4.9994,0;-.0866,-.4924,0;1.47,.1707,0;2.0239,-8.7043,0;3.0087,-8.531,0;2.603,-9.1101,0;-4.8704,1.2367,0;-4.529,2.1767,0;1.8506,-7.7194,0;2.8355,-7.5461,0;1.1574,-3.7799,0;2.1423,-3.6066,0;-5.469,2.518,0;-5.8103,1.5781,0;1.7957,-1.6369,0;.8108,-1.8102,0;.9841,-2.795,0;1.969,-2.6217,0;-7.8151,1.9167,0;

Duplicates ChEBI187227

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187227.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187227.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187227.sdf

Formula	C₁₈H₂₂O₃
MW	286.37
InChIKey	SWRMRPSAQGCYAR-LILDFLRNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	21
Number_Rings	1
Number_Bonds	43
Rotat_Bonds	10
Unbranched_Chain	9
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	3.66
logP	3.3181
PSA	49.83
MR	84.7588
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	5.4282
PM7_Total_Energy_ev	-3390.19066
PM7_Electronic_Energy_ev	-21047.02032
PM7_Dipole_Debye	3.16871
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.102
PM7_LUMO_Energy_ev	0.011
PM7_COSMO_Area_square_ang	380.06
PM7_COSMO_Volue_cubic_ang	386.54
PM7_Electron_Affinity_ev	-0.011
PM7_Ionization_Energy_ev	9.102
PM7_Energy_Gap_ev	9.113
PM7_Global_Hardness_ev	4.5565
PM7_Global_Softness_ev	0.21946669592889279
PM7_Chemical_Potential_ev	-4.5455
PM7_Electronigativity_ev	4.5455
PM7_Back_Donation_Energy_ev	-1.139125
PM7_Electrophilicity_ev	2.2672632777351036
OPENEYE_Name	7-[(2~{R},3~{R})-3-[(4~{Z},6~{Z})-nona-4,6-dienyl]oxiran-2-yl]hepta-4,6-diynoic acid
SMILES	C(#CC1C(O1)CCCC=CC=CCC)C#CCCC(=O)O
Canonical_SMILES	CC/C=CC=C/CCC[C@H]1O[C@@H]1C#CC#CCCC(=O)O
InChI	1/C18H22O3/c1-2-3-4-5-6-7-10-13-16-17(21-16)14-11-8-9-12-15-18(19)20/h3-6,16-17H,2,7,10,12-13,15H2,1H3,(H,19,20)/f/h19H
InChI_3D	1S/C18H22O3/c1-2-3-4-5-6-7-10-13-16-17(21-16)14-11-8-9-12-15-18(19)20/h3-6,16-17H,2,7,10,12-13,15H2,1H3,(H,19,20)/b4-3-,6-5-/t16-,17-/m1/s1
AuxInfo	1/1/N:12,14,7,5,6,8,15,2,4,18,1,13,17,3,16,11,10,9,19,21,20/E:(19,20)/F:12,14,7,5,6,8,15,2,4,18,1,13,17,3,16,11,10,9,21,19,20/rA:43cCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHH/rB:s1;t1;t2;;s5;w5;w6;;s3;s10;;s4;s7s12;s8;s9s13;s11;s15s17;d9;s10s11;s9;s5;s6;s7;s8;s10;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s21;/rC:-1.8799,.6827,0;-2.8198,1.024,0;-.9399,.3413,0;-3.7598,1.3654,0;2.936,-6.0054,0;2.7627,-5.0205,0;2.1697,-6.6479,0;1.8231,-4.6781,0;-6.5796,2.3894,0;;1,0,0;2.5163,-8.6176,0;-4.6997,1.7067,0;2.343,-7.6327,0;1.6498,-3.6933,0;-5.6396,2.048,0;1.3033,-1.7235,0;1.4766,-2.7084,0;-6.7539,3.3741,0;.5,.8682,0;-7.3452,1.746,0;3.4058,-6.1765,0;3.1458,-4.6992,0;1.6999,-6.4767,0;1.44,-4.9994,0;-.0866,-.4924,0;1.47,.1707,0;2.0239,-8.7043,0;3.0087,-8.531,0;2.603,-9.1101,0;-4.8704,1.2367,0;-4.529,2.1767,0;1.8506,-7.7194,0;2.8355,-7.5461,0;1.1574,-3.7799,0;2.1423,-3.6066,0;-5.469,2.518,0;-5.8103,1.5781,0;1.7957,-1.6369,0;.8108,-1.8102,0;.9841,-2.795,0;1.969,-2.6217,0;-7.8151,1.9167,0;
Duplicates	ChEBI187227
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187227.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187227.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187227.sdf