CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193756_p0_t0 (107064)

Formula C₁₀H₁₇NO₄

MW 215.25

InChIKey ABBNVSGBEGZINS-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 0

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -4.27

logP 1.6003

PSA 86.63

MR 56.0553

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -177.30123

PM7_Total_Energy_ev -2825.73875

PM7_Electronic_Energy_ev -16099.13371

PM7_Dipole_Debye 0.78023

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.569

PM7_LUMO_Energy_ev -0.107

PM7_COSMO_Area_square_ang 265.49

PM7_COSMO_Volue_cubic_ang 271.83

PM7_Electron_Affinity_ev 0.107

PM7_Ionization_Energy_ev 8.569

PM7_Energy_Gap_ev 8.462

PM7_Global_Hardness_ev 4.231

PM7_Global_Softness_ev 0.2363507445048452

PM7_Chemical_Potential_ev -4.338

PM7_Electronigativity_ev 4.338

PM7_Back_Donation_Energy_ev -1.05775

PM7_Electrophilicity_ev 2.223852989836918

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

SMILES C(=C(C(=O)O)NCC(=O)O)CCCCC

Canonical_SMILES CCCCC/C=C(C(=O)O)/NCC(=O)O

InChI 1/C10H17NO4/c1-2-3-4-5-6-8(10(14)15)11-7-9(12)13/h6,11H,2-5,7H2,1H3,(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/h6,11H,2-5,7H2,1H3,(H,12,13)(H,14,15)/b8-6+

AuxInfo 1/1/N:5,8,10,9,6,1,7,2,4,3,11,13,15,12,14/E:(12,13)(14,15)/F:5,8,10,9,6,1,7,2,4,3,11,15,13,14,12/rA:32nCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHH/rB:w1;s2;;;s1;s4;s5;s6;s8s9;s2s7;d3;d4;s3;s4;s1;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s14;s15;/rC:;-.5,-.866,0;0,-1.7321,0;-2.5,-2.5981,0;-2.5,4.3301,0;-.5,.866,0;-2,-1.7321,0;-2,3.4641,0;-1,1.7321,0;-1.5,2.5981,0;-1.5,-.866,0;-.5,-2.5981,0;-3.5,-2.5981,0;1,-1.7321,0;-2,-3.4641,0;.5,0,0;-2.933,4.0801,0;-2.067,4.5801,0;-2.75,4.7631,0;-.933,.616,0;-.067,1.116,0;-2.433,-1.4821,0;-1.567,-1.9821,0;-1.567,3.7141,0;-2.433,3.2141,0;-1.433,1.4821,0;-.567,1.9821,0;-1.067,2.8481,0;-1.933,2.3481,0;-1.75,-.433,0;1.25,-2.1651,0;-2.25,-3.8971,0;

Duplicates ChEBI193756_p0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193756_p0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193756_p0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193756_p0_t0.sdf

Formula	C₁₀H₁₇NO₄
MW	215.25
InChIKey	ABBNVSGBEGZINS-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	0
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-4.27
logP	1.6003
PSA	86.63
MR	56.0553
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-177.30123
PM7_Total_Energy_ev	-2825.73875
PM7_Electronic_Energy_ev	-16099.13371
PM7_Dipole_Debye	0.78023
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.569
PM7_LUMO_Energy_ev	-0.107
PM7_COSMO_Area_square_ang	265.49
PM7_COSMO_Volue_cubic_ang	271.83
PM7_Electron_Affinity_ev	0.107
PM7_Ionization_Energy_ev	8.569
PM7_Energy_Gap_ev	8.462
PM7_Global_Hardness_ev	4.231
PM7_Global_Softness_ev	0.2363507445048452
PM7_Chemical_Potential_ev	-4.338
PM7_Electronigativity_ev	4.338
PM7_Back_Donation_Energy_ev	-1.05775
PM7_Electrophilicity_ev	2.223852989836918
OPENEYE_Name	(~{E})-2-(carboxymethylamino)oct-2-enoic acid
SMILES	C(=C(C(=O)O)NCC(=O)O)CCCCC
Canonical_SMILES	CCCCC/C=C(C(=O)O)/NCC(=O)O
InChI	1/C10H17NO4/c1-2-3-4-5-6-8(10(14)15)11-7-9(12)13/h6,11H,2-5,7H2,1H3,(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/h6,11H,2-5,7H2,1H3,(H,12,13)(H,14,15)/b8-6+
AuxInfo	1/1/N:5,8,10,9,6,1,7,2,4,3,11,13,15,12,14/E:(12,13)(14,15)/F:5,8,10,9,6,1,7,2,4,3,11,15,13,14,12/rA:32nCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHH/rB:w1;s2;;;s1;s4;s5;s6;s8s9;s2s7;d3;d4;s3;s4;s1;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s14;s15;/rC:;-.5,-.866,0;0,-1.7321,0;-2.5,-2.5981,0;-2.5,4.3301,0;-.5,.866,0;-2,-1.7321,0;-2,3.4641,0;-1,1.7321,0;-1.5,2.5981,0;-1.5,-.866,0;-.5,-2.5981,0;-3.5,-2.5981,0;1,-1.7321,0;-2,-3.4641,0;.5,0,0;-2.933,4.0801,0;-2.067,4.5801,0;-2.75,4.7631,0;-.933,.616,0;-.067,1.116,0;-2.433,-1.4821,0;-1.567,-1.9821,0;-1.567,3.7141,0;-2.433,3.2141,0;-1.433,1.4821,0;-.567,1.9821,0;-1.067,2.8481,0;-1.933,2.3481,0;-1.75,-.433,0;1.25,-2.1651,0;-2.25,-3.8971,0;
Duplicates	ChEBI193756_p0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193756_p0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193756_p0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193756_p0_t0.sdf