CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190579_s0 (104520)

Formula C₁₄H₂₈NO₄

MW 274.38

InChIKey VDPCTFWULDLKHT-LRCHNZGINA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 47

Number_Heavy_Atoms 19

Number_Rings 0

Number_Bonds 46

Rotat_Bonds 12

Unbranched_Chain 6

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.69

logP 2.0495

PSA 63.6

MR 74.8432

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -69.62483

PM7_Total_Energy_ev -3459.96635

PM7_Electronic_Energy_ev -24914.70045

PM7_Dipole_Debye 15.0549

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.028

PM7_LUMO_Energy_ev -4.153

PM7_COSMO_Area_square_ang 336.87

PM7_COSMO_Volue_cubic_ang 375.09

PM7_Electron_Affinity_ev 4.153

PM7_Ionization_Energy_ev 13.028

PM7_Energy_Gap_ev 8.875

PM7_Global_Hardness_ev 4.4375

PM7_Global_Softness_ev 0.22535211267605634

PM7_Chemical_Potential_ev -8.5905

PM7_Electronigativity_ev 8.5905

PM7_Back_Donation_Energy_ev -1.109375

PM7_Electrophilicity_ev 8.315120028169014

OPENEYE_Name [(2~{R})-3-carboxy-2-heptanoyloxy-propyl]-trimethyl-ammonium

SMILES C(=O)(CC(C[N+](C)(C)C)OC(=O)CCCCCC)O

Canonical_SMILES CCCCCCC(=O)O[C@@H](C[N+](C)(C)C)CC(=O)O

InChI 1/C14H27NO4/c1-5-6-7-8-9-14(18)19-12(10-13(16)17)11-15(2,3)4/h12H,5-11H2,1-4H3/p+1/fC14H28NO4/h16H/q+1

InChI_3D 1S/C14H27NO4/c1-5-6-7-8-9-14(18)19-12(10-13(16)17)11-15(2,3)4/h12H,5-11H2,1-4H3/p+1/t12-/m1/s1

AuxInfo 1/1/N:3,4,5,6,9,11,12,10,8,7,13,14,1,2,15,16,18,17,19/E:(2,3,4)(16,17)/F:3,4,5,6,9,11,12,10,8,7,13,14,1,2,15,18,16,17,19/E:(2,3,4)/CRV:15+1,17-1/rA:47cCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;s3;s8;s9;s10s11;;s7s13;s4s5s6s13;d1;d2;s1;s2s14;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s18;/rC:;-1.134,-2.2321,0;-5.9641,-.5981,0;2.9641,-2.866,0;2.5981,-1.5,0;1.5981,-3.2321,0;-.5,-.866,0;-1.634,-3.0981,0;-5.0981,-1.0981,0;-2.5,-2.5981,0;-4.2321,-1.5981,0;-3.366,-2.0981,0;1.2321,-1.866,0;.366,-1.366,0;2.0981,-2.366,0;1,0,0;-1.634,-1.366,0;-.5,.866,0;-.134,-2.2321,0;-6.2141,-1.0311,0;-5.7141,-.1651,0;-6.3971,-.3481,0;2.7141,-3.299,0;3.2141,-2.433,0;3.3971,-3.116,0;3.0311,-1.75,0;2.1651,-1.25,0;2.8481,-1.067,0;1.1651,-2.9821,0;2.0311,-3.4821,0;1.3481,-3.6651,0;-.933,-.616,0;-.75,-1.299,0;-1.884,-3.5311,0;-1.201,-3.3481,0;-4.8481,-.6651,0;-5.3481,-1.5311,0;-2.75,-3.0311,0;-2.25,-2.1651,0;-3.9821,-1.1651,0;-4.4821,-2.0311,0;-3.616,-2.5311,0;-3.116,-1.6651,0;.9821,-2.299,0;1.4821,-1.433,0;.616,-.933,0;-.25,1.299,0;

Duplicates ChEBI190579_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190579_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190579_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190579_s0.sdf

Formula	C₁₄H₂₈NO₄
MW	274.38
InChIKey	VDPCTFWULDLKHT-LRCHNZGINA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	47
Number_Heavy_Atoms	19
Number_Rings	0
Number_Bonds	46
Rotat_Bonds	12
Unbranched_Chain	6
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.69
logP	2.0495
PSA	63.6
MR	74.8432
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-69.62483
PM7_Total_Energy_ev	-3459.96635
PM7_Electronic_Energy_ev	-24914.70045
PM7_Dipole_Debye	15.0549
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.028
PM7_LUMO_Energy_ev	-4.153
PM7_COSMO_Area_square_ang	336.87
PM7_COSMO_Volue_cubic_ang	375.09
PM7_Electron_Affinity_ev	4.153
PM7_Ionization_Energy_ev	13.028
PM7_Energy_Gap_ev	8.875
PM7_Global_Hardness_ev	4.4375
PM7_Global_Softness_ev	0.22535211267605634
PM7_Chemical_Potential_ev	-8.5905
PM7_Electronigativity_ev	8.5905
PM7_Back_Donation_Energy_ev	-1.109375
PM7_Electrophilicity_ev	8.315120028169014
OPENEYE_Name	[(2~{R})-3-carboxy-2-heptanoyloxy-propyl]-trimethyl-ammonium
SMILES	C(=O)(CC(C[N+](C)(C)C)OC(=O)CCCCCC)O
Canonical_SMILES	CCCCCCC(=O)O[C@@H](C[N+](C)(C)C)CC(=O)O
InChI	1/C14H27NO4/c1-5-6-7-8-9-14(18)19-12(10-13(16)17)11-15(2,3)4/h12H,5-11H2,1-4H3/p+1/fC14H28NO4/h16H/q+1
InChI_3D	1S/C14H27NO4/c1-5-6-7-8-9-14(18)19-12(10-13(16)17)11-15(2,3)4/h12H,5-11H2,1-4H3/p+1/t12-/m1/s1
AuxInfo	1/1/N:3,4,5,6,9,11,12,10,8,7,13,14,1,2,15,16,18,17,19/E:(2,3,4)(16,17)/F:3,4,5,6,9,11,12,10,8,7,13,14,1,2,15,18,16,17,19/E:(2,3,4)/CRV:15+1,17-1/rA:47cCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;s3;s8;s9;s10s11;;s7s13;s4s5s6s13;d1;d2;s1;s2s14;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s18;/rC:;-1.134,-2.2321,0;-5.9641,-.5981,0;2.9641,-2.866,0;2.5981,-1.5,0;1.5981,-3.2321,0;-.5,-.866,0;-1.634,-3.0981,0;-5.0981,-1.0981,0;-2.5,-2.5981,0;-4.2321,-1.5981,0;-3.366,-2.0981,0;1.2321,-1.866,0;.366,-1.366,0;2.0981,-2.366,0;1,0,0;-1.634,-1.366,0;-.5,.866,0;-.134,-2.2321,0;-6.2141,-1.0311,0;-5.7141,-.1651,0;-6.3971,-.3481,0;2.7141,-3.299,0;3.2141,-2.433,0;3.3971,-3.116,0;3.0311,-1.75,0;2.1651,-1.25,0;2.8481,-1.067,0;1.1651,-2.9821,0;2.0311,-3.4821,0;1.3481,-3.6651,0;-.933,-.616,0;-.75,-1.299,0;-1.884,-3.5311,0;-1.201,-3.3481,0;-4.8481,-.6651,0;-5.3481,-1.5311,0;-2.75,-3.0311,0;-2.25,-2.1651,0;-3.9821,-1.1651,0;-4.4821,-2.0311,0;-3.616,-2.5311,0;-3.116,-1.6651,0;.9821,-2.299,0;1.4821,-1.433,0;.616,-.933,0;-.25,1.299,0;
Duplicates	ChEBI190579_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190579_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190579_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190579_s0.sdf