CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189788_t0 (103931)

Formula C₁₀H₁₇NO₄

MW 215.25

InChIKey JKPSZHUBXXECMA-YWZGMMCPNA-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 3

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 -0.56

logP 1.6003

PSA 86.63

MR 56.0553

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -195.03294

PM7_Total_Energy_ev -2826.32398

PM7_Electronic_Energy_ev -17156.59561

PM7_Dipole_Debye 4.79432

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.436

PM7_LUMO_Energy_ev 0.273

PM7_COSMO_Area_square_ang 248.09

PM7_COSMO_Volue_cubic_ang 270.46

PM7_Electron_Affinity_ev -0.273

PM7_Ionization_Energy_ev 9.436

PM7_Energy_Gap_ev 9.709

PM7_Global_Hardness_ev 4.8545

PM7_Global_Softness_ev 0.20599443815016993

PM7_Chemical_Potential_ev -4.5815

PM7_Electronigativity_ev 4.5815

PM7_Back_Donation_Energy_ev -1.213625

PM7_Electrophilicity_ev 2.161926279740447

OPENEYE_Name 2-[[(~{Z})-5-hydroxyoct-4-enoyl]amino]acetic acid

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

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

InChI 1/C10H17NO4/c1-2-4-8(12)5-3-6-9(13)11-7-10(14)15/h5,12H,2-4,6-7H2,1H3,(H,11,13)(H,14,15)/f/h11,14H

InChI_3D 1S/C10H17NO4/c1-2-4-8(12)5-3-6-9(13)11-7-10(14)15/h5,12H,2-4,6-7H2,1H3,(H,11,13)(H,14,15)/b8-5-

AuxInfo 1/1/N:5,10,6,7,1,8,9,2,3,4,11,14,12,13,15/E:(14,15)/F:5,10,6,7,1,8,9,2,3,4,11,14,12,15,13/rA:32nCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHH/rB:w1;;;;s1;s2;s3s6;s4;s5s7;s3s9;d3;d4;s2;s4;s1;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s14;s15;/rC:;-.5,-.866,0;-1.5,2.5981,0;-3.5,4.3301,0;1,-3.4641,0;-.5,.866,0;0,-1.7321,0;-1,1.7321,0;-3,3.4641,0;.5,-2.5981,0;-2.5,2.5981,0;-1,3.4641,0;-3,5.1962,0;-1.5,-.866,0;-4.5,4.3301,0;.5,0,0;.567,-3.7141,0;1.433,-3.2141,0;1.25,-3.8971,0;-.933,.616,0;-.067,1.116,0;-.433,-1.9821,0;.433,-1.4821,0;-.567,1.9821,0;-1.433,1.4821,0;-2.567,3.7141,0;-3.433,3.2141,0;.933,-2.3481,0;.067,-2.8481,0;-2.75,2.1651,0;-1.75,-1.299,0;-4.75,4.7631,0;

Duplicates ChEBI189788_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189788_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189788_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189788_t0.sdf

Formula	C₁₀H₁₇NO₄
MW	215.25
InChIKey	JKPSZHUBXXECMA-YWZGMMCPNA-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	3
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	-0.56
logP	1.6003
PSA	86.63
MR	56.0553
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-195.03294
PM7_Total_Energy_ev	-2826.32398
PM7_Electronic_Energy_ev	-17156.59561
PM7_Dipole_Debye	4.79432
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.436
PM7_LUMO_Energy_ev	0.273
PM7_COSMO_Area_square_ang	248.09
PM7_COSMO_Volue_cubic_ang	270.46
PM7_Electron_Affinity_ev	-0.273
PM7_Ionization_Energy_ev	9.436
PM7_Energy_Gap_ev	9.709
PM7_Global_Hardness_ev	4.8545
PM7_Global_Softness_ev	0.20599443815016993
PM7_Chemical_Potential_ev	-4.5815
PM7_Electronigativity_ev	4.5815
PM7_Back_Donation_Energy_ev	-1.213625
PM7_Electrophilicity_ev	2.161926279740447
OPENEYE_Name	2-[[(~{Z})-5-hydroxyoct-4-enoyl]amino]acetic acid
SMILES	C(=C(CCC)O)CCC(=O)NCC(=O)O
Canonical_SMILES	CCC/C(=C/CCC(=O)NCC(=O)O)/O
InChI	1/C10H17NO4/c1-2-4-8(12)5-3-6-9(13)11-7-10(14)15/h5,12H,2-4,6-7H2,1H3,(H,11,13)(H,14,15)/f/h11,14H
InChI_3D	1S/C10H17NO4/c1-2-4-8(12)5-3-6-9(13)11-7-10(14)15/h5,12H,2-4,6-7H2,1H3,(H,11,13)(H,14,15)/b8-5-
AuxInfo	1/1/N:5,10,6,7,1,8,9,2,3,4,11,14,12,13,15/E:(14,15)/F:5,10,6,7,1,8,9,2,3,4,11,14,12,15,13/rA:32nCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHH/rB:w1;;;;s1;s2;s3s6;s4;s5s7;s3s9;d3;d4;s2;s4;s1;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s14;s15;/rC:;-.5,-.866,0;-1.5,2.5981,0;-3.5,4.3301,0;1,-3.4641,0;-.5,.866,0;0,-1.7321,0;-1,1.7321,0;-3,3.4641,0;.5,-2.5981,0;-2.5,2.5981,0;-1,3.4641,0;-3,5.1962,0;-1.5,-.866,0;-4.5,4.3301,0;.5,0,0;.567,-3.7141,0;1.433,-3.2141,0;1.25,-3.8971,0;-.933,.616,0;-.067,1.116,0;-.433,-1.9821,0;.433,-1.4821,0;-.567,1.9821,0;-1.433,1.4821,0;-2.567,3.7141,0;-3.433,3.2141,0;.933,-2.3481,0;.067,-2.8481,0;-2.75,2.1651,0;-1.75,-1.299,0;-4.75,4.7631,0;
Duplicates	ChEBI189788_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189788_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189788_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189788_t0.sdf