CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193758_s0_p7 (107070)

Formula C₁₀H₁₆NO₄

MW 214.24

InChIKey NHTJQMRHLKEXAJ-KZGKOPKONA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 33

Number_Heavy_Atoms 15

Number_Rings 0

Number_Bonds 32

Rotat_Bonds 10

Unbranched_Chain 6

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -3.77

logP -0.166

PSA 91.21

MR 57.313

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -215.44161

PM7_Total_Energy_ev -2814.0109

PM7_Electronic_Energy_ev -15837.58223

PM7_Dipole_Debye 14.08428

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.265

PM7_LUMO_Energy_ev 3.281

PM7_COSMO_Area_square_ang 264.25

PM7_COSMO_Volue_cubic_ang 272.31

PM7_Electron_Affinity_ev -3.281

PM7_Ionization_Energy_ev 6.265

PM7_Energy_Gap_ev 9.546

PM7_Global_Hardness_ev 4.773

PM7_Global_Softness_ev 0.20951183741881416

PM7_Chemical_Potential_ev -1.492

PM7_Electronigativity_ev 1.492

PM7_Back_Donation_Energy_ev -1.19325

PM7_Electrophilicity_ev 0.23319337942593757

OPENEYE_Name (~{E},2~{S})-2-(carboxylatomethylammonio)oct-4-enoate

SMILES C(=CCC(C(=O)[O-])[NH2+]CC(=O)[O-])CCC

Canonical_SMILES CCC/C=C/C[C@@H](C(=O)O)[NH2+]CC(=O)O

InChI 1/C10H17NO4/c1-2-3-4-5-6-8(10(14)15)11-7-9(12)13/h4-5,8,11H,2-3,6-7H2,1H3,(H,12,13)(H,14,15)/p-1/fC10H16NO4/h11H/q-1

InChI_3D 1S/C10H17NO4/c1-2-3-4-5-6-8(10(14)15)11-7-9(12)13/h4-5,8,11H,2-3,6-7H2,1H3,(H,12,13)(H,14,15)/p+1/b5-4+/t8-/m0/s1

AuxInfo 1/1/N:5,9,6,1,2,7,8,10,3,4,11,12,14,13,15/E:(12,13)(14,15)/F:m/E:m/rA:31cCCCCCCCCCCN+OOO-O-HHHHHHHHHHHHHHHH/rB:w1;;;;s1;s2;s3;s5s6;s4s7;s8s10;d3;d4;s3;s4;s1;s2;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;/rC:;-.5,-.866,0;2,-5.1962,0;-.366,-3.0981,0;-1.5,2.5981,0;-.5,.866,0;0,-1.7321,0;1.5,-4.3301,0;-1,1.7321,0;.5,-2.5981,0;1,-3.4641,0;1.5,-6.0622,0;-1.2321,-2.5981,0;3,-5.1962,0;-.366,-4.0981,0;.5,0,0;-1,-.866,0;-1.067,2.8481,0;-1.933,2.3481,0;-1.75,3.0311,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;1.067,-4.5801,0;1.933,-4.0801,0;-1.433,1.4821,0;-.567,1.9821,0;.933,-2.3481,0;.567,-3.7141,0;1.433,-3.2141,0;

Duplicates ChEBI193758_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193758_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193758_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193758_s0_p7.sdf

Formula	C₁₀H₁₆NO₄
MW	214.24
InChIKey	NHTJQMRHLKEXAJ-KZGKOPKONA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	33
Number_Heavy_Atoms	15
Number_Rings	0
Number_Bonds	32
Rotat_Bonds	10
Unbranched_Chain	6
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-3.77
logP	-0.166
PSA	91.21
MR	57.313
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-215.44161
PM7_Total_Energy_ev	-2814.0109
PM7_Electronic_Energy_ev	-15837.58223
PM7_Dipole_Debye	14.08428
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.265
PM7_LUMO_Energy_ev	3.281
PM7_COSMO_Area_square_ang	264.25
PM7_COSMO_Volue_cubic_ang	272.31
PM7_Electron_Affinity_ev	-3.281
PM7_Ionization_Energy_ev	6.265
PM7_Energy_Gap_ev	9.546
PM7_Global_Hardness_ev	4.773
PM7_Global_Softness_ev	0.20951183741881416
PM7_Chemical_Potential_ev	-1.492
PM7_Electronigativity_ev	1.492
PM7_Back_Donation_Energy_ev	-1.19325
PM7_Electrophilicity_ev	0.23319337942593757
OPENEYE_Name	(~{E},2~{S})-2-(carboxylatomethylammonio)oct-4-enoate
SMILES	C(=CCC(C(=O)[O-])[NH2+]CC(=O)[O-])CCC
Canonical_SMILES	CCC/C=C/C[C@@H](C(=O)O)[NH2+]CC(=O)O
InChI	1/C10H17NO4/c1-2-3-4-5-6-8(10(14)15)11-7-9(12)13/h4-5,8,11H,2-3,6-7H2,1H3,(H,12,13)(H,14,15)/p-1/fC10H16NO4/h11H/q-1
InChI_3D	1S/C10H17NO4/c1-2-3-4-5-6-8(10(14)15)11-7-9(12)13/h4-5,8,11H,2-3,6-7H2,1H3,(H,12,13)(H,14,15)/p+1/b5-4+/t8-/m0/s1
AuxInfo	1/1/N:5,9,6,1,2,7,8,10,3,4,11,12,14,13,15/E:(12,13)(14,15)/F:m/E:m/rA:31cCCCCCCCCCCN+OOO-O-HHHHHHHHHHHHHHHH/rB:w1;;;;s1;s2;s3;s5s6;s4s7;s8s10;d3;d4;s3;s4;s1;s2;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;/rC:;-.5,-.866,0;2,-5.1962,0;-.366,-3.0981,0;-1.5,2.5981,0;-.5,.866,0;0,-1.7321,0;1.5,-4.3301,0;-1,1.7321,0;.5,-2.5981,0;1,-3.4641,0;1.5,-6.0622,0;-1.2321,-2.5981,0;3,-5.1962,0;-.366,-4.0981,0;.5,0,0;-1,-.866,0;-1.067,2.8481,0;-1.933,2.3481,0;-1.75,3.0311,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;1.067,-4.5801,0;1.933,-4.0801,0;-1.433,1.4821,0;-.567,1.9821,0;.933,-2.3481,0;.567,-3.7141,0;1.433,-3.2141,0;
Duplicates	ChEBI193758_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193758_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193758_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193758_s0_p7.sdf