CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193758_s0_p0 (107069)

Formula C₁₀H₁₇NO₄

MW 215.25

InChIKey NHTJQMRHLKEXAJ-ROUYVKNBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 15

Number_Rings 0

Number_Bonds 31

Rotat_Bonds 10

Unbranched_Chain 6

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -5.2

logP 1.2511

PSA 86.63

MR 56.0553

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -175.39125

PM7_Total_Energy_ev -2825.65804

PM7_Electronic_Energy_ev -16102.0872

PM7_Dipole_Debye 3.2655

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.947

PM7_LUMO_Energy_ev 0.437

PM7_COSMO_Area_square_ang 267.24

PM7_COSMO_Volue_cubic_ang 274.62

PM7_Electron_Affinity_ev -0.437

PM7_Ionization_Energy_ev 9.947

PM7_Energy_Gap_ev 10.384

PM7_Global_Hardness_ev 5.192

PM7_Global_Softness_ev 0.1926040061633282

PM7_Chemical_Potential_ev -4.755

PM7_Electronigativity_ev 4.755

PM7_Back_Donation_Energy_ev -1.298

PM7_Electrophilicity_ev 2.1773906972265022

OPENEYE_Name (~{E},2~{S})-2-(carboxymethylamino)oct-4-enoic acid

SMILES C(=CCC(C(=O)O)NCC(=O)O)CCC

Canonical_SMILES CCC/C=C/C[C@@H](C(=O)O)NCC(=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)/f/h12,14H

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)/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:5,9,6,1,2,7,8,10,3,4,11,14,12,15,13/rA:32cCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHH/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;s14;s15;/rC:;-.5,-.866,0;0,-5.1962,0;1.366,-2.0981,0;-1.5,2.5981,0;-.5,.866,0;0,-1.7321,0;.5,-4.3301,0;-1,1.7321,0;.5,-2.5981,0;1,-3.4641,0;-1,-5.1962,0;2.2321,-2.5981,0;.5,-6.0622,0;1.366,-1.0981,0;.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;.067,-4.0801,0;.933,-4.5801,0;-1.433,1.4821,0;-.567,1.9821,0;.067,-2.8481,0;1.5,-3.4641,0;.25,-6.4952,0;1.799,-.8481,0;

Duplicates ChEBI193758_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193758_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193758_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193758_s0_p0.sdf

Formula	C₁₀H₁₇NO₄
MW	215.25
InChIKey	NHTJQMRHLKEXAJ-ROUYVKNBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	15
Number_Rings	0
Number_Bonds	31
Rotat_Bonds	10
Unbranched_Chain	6
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-5.2
logP	1.2511
PSA	86.63
MR	56.0553
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-175.39125
PM7_Total_Energy_ev	-2825.65804
PM7_Electronic_Energy_ev	-16102.0872
PM7_Dipole_Debye	3.2655
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.947
PM7_LUMO_Energy_ev	0.437
PM7_COSMO_Area_square_ang	267.24
PM7_COSMO_Volue_cubic_ang	274.62
PM7_Electron_Affinity_ev	-0.437
PM7_Ionization_Energy_ev	9.947
PM7_Energy_Gap_ev	10.384
PM7_Global_Hardness_ev	5.192
PM7_Global_Softness_ev	0.1926040061633282
PM7_Chemical_Potential_ev	-4.755
PM7_Electronigativity_ev	4.755
PM7_Back_Donation_Energy_ev	-1.298
PM7_Electrophilicity_ev	2.1773906972265022
OPENEYE_Name	(~{E},2~{S})-2-(carboxymethylamino)oct-4-enoic acid
SMILES	C(=CCC(C(=O)O)NCC(=O)O)CCC
Canonical_SMILES	CCC/C=C/C[C@@H](C(=O)O)NCC(=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)/f/h12,14H
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)/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:5,9,6,1,2,7,8,10,3,4,11,14,12,15,13/rA:32cCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHH/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;s14;s15;/rC:;-.5,-.866,0;0,-5.1962,0;1.366,-2.0981,0;-1.5,2.5981,0;-.5,.866,0;0,-1.7321,0;.5,-4.3301,0;-1,1.7321,0;.5,-2.5981,0;1,-3.4641,0;-1,-5.1962,0;2.2321,-2.5981,0;.5,-6.0622,0;1.366,-1.0981,0;.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;.067,-4.0801,0;.933,-4.5801,0;-1.433,1.4821,0;-.567,1.9821,0;.067,-2.8481,0;1.5,-3.4641,0;.25,-6.4952,0;1.799,-.8481,0;
Duplicates	ChEBI193758_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193758_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193758_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193758_s0_p0.sdf