CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181309_s0 (96912)

Formula C₁₄H₂₂O₄

MW 254.33

InChIKey QPFWOYDHBWPHSS-WYUMXYHSNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 18

Number_Rings 0

Number_Bonds 39

Rotat_Bonds 11

Unbranched_Chain 7

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.5

logP 2.943

PSA 63.6

MR 71.5208

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -180.97321

PM7_Total_Energy_ev -3198.33093

PM7_Electronic_Energy_ev -20074.55301

PM7_Dipole_Debye 1.50404

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.18

PM7_LUMO_Energy_ev -0.026

PM7_COSMO_Area_square_ang 328

PM7_COSMO_Volue_cubic_ang 337.97

PM7_Electron_Affinity_ev 0.026

PM7_Ionization_Energy_ev 9.18

PM7_Energy_Gap_ev 9.154

PM7_Global_Hardness_ev 4.577

PM7_Global_Softness_ev 0.2184837229626393

PM7_Chemical_Potential_ev -4.603

PM7_Electronigativity_ev 4.603

PM7_Back_Donation_Energy_ev -1.14425

PM7_Electrophilicity_ev 2.3145738474983615

OPENEYE_Name (2~{S},3~{E},5~{E})-2-(4-methoxy-4-oxo-butyl)nona-3,5-dienoic acid

SMILES C(=CCCC)C=CC(C(=O)O)CCCC(=O)OC

Canonical_SMILES CCC/C=C/C=C/[C@@H](C(=O)O)CCCC(=O)OC

InChI 1/C14H22O4/c1-3-4-5-6-7-9-12(14(16)17)10-8-11-13(15)18-2/h5-7,9,12H,3-4,8,10-11H2,1-2H3,(H,16,17)/f/h16H

InChI_3D 1S/C14H22O4/c1-3-4-5-6-7-9-12(14(16)17)10-8-11-13(15)18-2/h5-7,9,12H,3-4,8,10-11H2,1-2H3,(H,16,17)/b6-5+,9-7+/t12-/m1/s1

AuxInfo 1/1/N:7,8,11,9,3,1,2,12,4,13,10,14,5,6,15,16,17,18/E:(16,17)/F:7,8,11,9,3,1,2,12,4,13,10,14,5,6,15,17,16,18/rA:40cCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:s1;w1;w2;;;;;s3;s5;s7s9;s10;s12;s4s6s13;d5;d6;s6;s5s8;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s17;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;-2.5,-6.0622,0;.366,-3.0981,0;1,3.4641,0;-4,-6.9282,0;0,1.7321,0;-2,-5.1962,0;.5,2.5981,0;-1.5,-4.3301,0;-1,-3.4641,0;-.5,-2.5981,0;-2,-6.9282,0;.366,-4.0981,0;1.2321,-2.5981,0;-3.5,-6.0622,0;.5,0,0;-1,-.866,0;-1,.866,0;.5,-1.7321,0;.567,3.7141,0;1.433,3.2141,0;1.25,3.8971,0;-3.567,-7.1782,0;-4.25,-7.3612,0;-4.433,-6.6782,0;.433,1.4821,0;-.433,1.9821,0;-2.433,-4.9462,0;-1.567,-5.4462,0;.933,2.3481,0;.067,2.8481,0;-1.933,-4.0801,0;-1.067,-4.5801,0;-1.433,-3.2141,0;-.567,-3.7141,0;-.933,-2.3481,0;1.6651,-2.8481,0;

Duplicates ChEBI181309_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181309_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181309_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181309_s0.sdf

Formula	C₁₄H₂₂O₄
MW	254.33
InChIKey	QPFWOYDHBWPHSS-WYUMXYHSNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	18
Number_Rings	0
Number_Bonds	39
Rotat_Bonds	11
Unbranched_Chain	7
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.5
logP	2.943
PSA	63.6
MR	71.5208
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-180.97321
PM7_Total_Energy_ev	-3198.33093
PM7_Electronic_Energy_ev	-20074.55301
PM7_Dipole_Debye	1.50404
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.18
PM7_LUMO_Energy_ev	-0.026
PM7_COSMO_Area_square_ang	328
PM7_COSMO_Volue_cubic_ang	337.97
PM7_Electron_Affinity_ev	0.026
PM7_Ionization_Energy_ev	9.18
PM7_Energy_Gap_ev	9.154
PM7_Global_Hardness_ev	4.577
PM7_Global_Softness_ev	0.2184837229626393
PM7_Chemical_Potential_ev	-4.603
PM7_Electronigativity_ev	4.603
PM7_Back_Donation_Energy_ev	-1.14425
PM7_Electrophilicity_ev	2.3145738474983615
OPENEYE_Name	(2~{S},3~{E},5~{E})-2-(4-methoxy-4-oxo-butyl)nona-3,5-dienoic acid
SMILES	C(=CCCC)C=CC(C(=O)O)CCCC(=O)OC
Canonical_SMILES	CCC/C=C/C=C/[C@@H](C(=O)O)CCCC(=O)OC
InChI	1/C14H22O4/c1-3-4-5-6-7-9-12(14(16)17)10-8-11-13(15)18-2/h5-7,9,12H,3-4,8,10-11H2,1-2H3,(H,16,17)/f/h16H
InChI_3D	1S/C14H22O4/c1-3-4-5-6-7-9-12(14(16)17)10-8-11-13(15)18-2/h5-7,9,12H,3-4,8,10-11H2,1-2H3,(H,16,17)/b6-5+,9-7+/t12-/m1/s1
AuxInfo	1/1/N:7,8,11,9,3,1,2,12,4,13,10,14,5,6,15,16,17,18/E:(16,17)/F:7,8,11,9,3,1,2,12,4,13,10,14,5,6,15,17,16,18/rA:40cCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:s1;w1;w2;;;;;s3;s5;s7s9;s10;s12;s4s6s13;d5;d6;s6;s5s8;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s17;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;-2.5,-6.0622,0;.366,-3.0981,0;1,3.4641,0;-4,-6.9282,0;0,1.7321,0;-2,-5.1962,0;.5,2.5981,0;-1.5,-4.3301,0;-1,-3.4641,0;-.5,-2.5981,0;-2,-6.9282,0;.366,-4.0981,0;1.2321,-2.5981,0;-3.5,-6.0622,0;.5,0,0;-1,-.866,0;-1,.866,0;.5,-1.7321,0;.567,3.7141,0;1.433,3.2141,0;1.25,3.8971,0;-3.567,-7.1782,0;-4.25,-7.3612,0;-4.433,-6.6782,0;.433,1.4821,0;-.433,1.9821,0;-2.433,-4.9462,0;-1.567,-5.4462,0;.933,2.3481,0;.067,2.8481,0;-1.933,-4.0801,0;-1.067,-4.5801,0;-1.433,-3.2141,0;-.567,-3.7141,0;-.933,-2.3481,0;1.6651,-2.8481,0;
Duplicates	ChEBI181309_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181309_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181309_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181309_s0.sdf