CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185606_s0 (100221)

Formula C₁₄H₂₈O₄

MW 260.37

InChIKey RZVKSAIQLVVRNB-YAQRNVERNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 18

Number_Rings 0

Number_Bonds 45

Rotat_Bonds 14

Unbranched_Chain 12

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.7

logP 3.2433

PSA 55.76

MR 73.3538

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -208.18867

PM7_Total_Energy_ev -3279.47322

PM7_Electronic_Energy_ev -21793.12339

PM7_Dipole_Debye 3.16971

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.95

PM7_LUMO_Energy_ev 0.831

PM7_COSMO_Area_square_ang 345.91

PM7_COSMO_Volue_cubic_ang 360.88

PM7_Electron_Affinity_ev -0.831

PM7_Ionization_Energy_ev 9.95

PM7_Energy_Gap_ev 10.781

PM7_Global_Hardness_ev 5.3905

PM7_Global_Softness_ev 0.18551154809386886

PM7_Chemical_Potential_ev -4.5595

PM7_Electronigativity_ev 4.5595

PM7_Back_Donation_Energy_ev -1.347625

PM7_Electrophilicity_ev 1.928303520081625

OPENEYE_Name (2~{R})-3-decoxy-2-methoxy-propanoic acid

SMILES C(=O)(C(COCCCCCCCCCC)OC)O

Canonical_SMILES CCCCCCCCCCOC[C@H](C(=O)O)OC

InChI 1/C14H28O4/c1-3-4-5-6-7-8-9-10-11-18-12-13(17-2)14(15)16/h13H,3-12H2,1-2H3,(H,15,16)/f/h15H

InChI_3D 1S/C14H28O4/c1-3-4-5-6-7-8-9-10-11-18-12-13(17-2)14(15)16/h13H,3-12H2,1-2H3,(H,15,16)/t13-/m1/s1

AuxInfo 1/1/N:2,3,4,5,6,7,8,9,10,11,12,13,14,1,15,16,17,18/E:(15,16)/F:2,3,4,5,6,7,8,9,10,11,12,13,14,1,16,15,17,18/rA:46cCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s5;s6;s7;s8;s9;s10;s11;;s1s13;d1;s1;s3s14;s12s13;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s16;/rC:;-6.5,-11.2583,0;1.2321,-1.866,0;-6,-10.3923,0;-5.5,-9.5263,0;-5,-8.6603,0;-4.5,-7.7942,0;-4,-6.9282,0;-3.5,-6.0622,0;-3,-5.1962,0;-2.5,-4.3301,0;-2,-3.4641,0;-1,-1.7321,0;-.5,-.866,0;1,0,0;-.5,.866,0;.366,-1.366,0;-1.5,-2.5981,0;-6.933,-11.0083,0;-6.067,-11.5083,0;-6.75,-11.6913,0;.9821,-2.299,0;1.4821,-1.433,0;1.6651,-2.116,0;-5.567,-10.6423,0;-6.433,-10.1423,0;-5.067,-9.7763,0;-5.933,-9.2763,0;-5.433,-8.4103,0;-4.567,-8.9103,0;-4.933,-7.5442,0;-4.067,-8.0442,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-.567,-1.9821,0;-1.433,-1.4821,0;-.933,-.616,0;-.25,1.299,0;

Duplicates ChEBI185606_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185606_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185606_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185606_s0.sdf

Formula	C₁₄H₂₈O₄
MW	260.37
InChIKey	RZVKSAIQLVVRNB-YAQRNVERNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	18
Number_Rings	0
Number_Bonds	45
Rotat_Bonds	14
Unbranched_Chain	12
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.7
logP	3.2433
PSA	55.76
MR	73.3538
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-208.18867
PM7_Total_Energy_ev	-3279.47322
PM7_Electronic_Energy_ev	-21793.12339
PM7_Dipole_Debye	3.16971
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.95
PM7_LUMO_Energy_ev	0.831
PM7_COSMO_Area_square_ang	345.91
PM7_COSMO_Volue_cubic_ang	360.88
PM7_Electron_Affinity_ev	-0.831
PM7_Ionization_Energy_ev	9.95
PM7_Energy_Gap_ev	10.781
PM7_Global_Hardness_ev	5.3905
PM7_Global_Softness_ev	0.18551154809386886
PM7_Chemical_Potential_ev	-4.5595
PM7_Electronigativity_ev	4.5595
PM7_Back_Donation_Energy_ev	-1.347625
PM7_Electrophilicity_ev	1.928303520081625
OPENEYE_Name	(2~{R})-3-decoxy-2-methoxy-propanoic acid
SMILES	C(=O)(C(COCCCCCCCCCC)OC)O
Canonical_SMILES	CCCCCCCCCCOC[C@H](C(=O)O)OC
InChI	1/C14H28O4/c1-3-4-5-6-7-8-9-10-11-18-12-13(17-2)14(15)16/h13H,3-12H2,1-2H3,(H,15,16)/f/h15H
InChI_3D	1S/C14H28O4/c1-3-4-5-6-7-8-9-10-11-18-12-13(17-2)14(15)16/h13H,3-12H2,1-2H3,(H,15,16)/t13-/m1/s1
AuxInfo	1/1/N:2,3,4,5,6,7,8,9,10,11,12,13,14,1,15,16,17,18/E:(15,16)/F:2,3,4,5,6,7,8,9,10,11,12,13,14,1,16,15,17,18/rA:46cCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s5;s6;s7;s8;s9;s10;s11;;s1s13;d1;s1;s3s14;s12s13;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s16;/rC:;-6.5,-11.2583,0;1.2321,-1.866,0;-6,-10.3923,0;-5.5,-9.5263,0;-5,-8.6603,0;-4.5,-7.7942,0;-4,-6.9282,0;-3.5,-6.0622,0;-3,-5.1962,0;-2.5,-4.3301,0;-2,-3.4641,0;-1,-1.7321,0;-.5,-.866,0;1,0,0;-.5,.866,0;.366,-1.366,0;-1.5,-2.5981,0;-6.933,-11.0083,0;-6.067,-11.5083,0;-6.75,-11.6913,0;.9821,-2.299,0;1.4821,-1.433,0;1.6651,-2.116,0;-5.567,-10.6423,0;-6.433,-10.1423,0;-5.067,-9.7763,0;-5.933,-9.2763,0;-5.433,-8.4103,0;-4.567,-8.9103,0;-4.933,-7.5442,0;-4.067,-8.0442,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-.567,-1.9821,0;-1.433,-1.4821,0;-.933,-.616,0;-.25,1.299,0;
Duplicates	ChEBI185606_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185606_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185606_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185606_s0.sdf