CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193794_s0 (107113)

Formula C₁₀H₁₇NO₄

MW 215.25

InChIKey KRIBVCCEURGKBW-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 5

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 -0.66

logP 0.6854

PSA 86.63

MR 55.6453

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -188.70775

PM7_Total_Energy_ev -2826.02391

PM7_Electronic_Energy_ev -17245.47019

PM7_Dipole_Debye 4.6157

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.901

PM7_LUMO_Energy_ev 0.24

PM7_COSMO_Area_square_ang 245.33

PM7_COSMO_Volue_cubic_ang 274.99

PM7_Electron_Affinity_ev -0.24

PM7_Ionization_Energy_ev 9.901

PM7_Energy_Gap_ev 10.141

PM7_Global_Hardness_ev 5.0705

PM7_Global_Softness_ev 0.1972192091509713

PM7_Chemical_Potential_ev -4.8305

PM7_Electronigativity_ev 4.8305

PM7_Back_Donation_Energy_ev -1.267625

PM7_Electrophilicity_ev 2.300929913223548

OPENEYE_Name 2-[[(~{E},7~{R})-7-hydroxyoct-3-enoyl]amino]acetic acid

SMILES C(=CCCC(C)O)CC(=O)NCC(=O)O

Canonical_SMILES C[C@H](CC/C=C/CC(=O)NCC(=O)O)O

InChI 1/C10H17NO4/c1-8(12)5-3-2-4-6-9(13)11-7-10(14)15/h2,4,8,12H,3,5-7H2,1H3,(H,11,13)(H,14,15)/f/h11,14H

InChI_3D 1S/C10H17NO4/c1-8(12)5-3-2-4-6-9(13)11-7-10(14)15/h2,4,8,12H,3,5-7H2,1H3,(H,11,13)(H,14,15)/b4-2+/t8-/m1/s1

AuxInfo 1/1/N:5,2,7,1,9,6,8,10,3,4,11,15,12,13,14/E:(14,15)/F:5,2,7,1,9,6,8,10,3,4,11,15,12,14,13/rA:32cCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHH/rB:w1;;;;s1s3;s2;s4;s7;s5s9;s3s8;d3;d4;s4;s10;s1;s2;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s14;s15;/rC:;-.5,-.866,0;-1,1.7321,0;-3,3.4641,0;1.5,-4.3301,0;-.5,.866,0;0,-1.7321,0;-2.5,2.5981,0;.5,-2.5981,0;1,-3.4641,0;-2,1.7321,0;-.5,2.5981,0;-2.5,4.3301,0;-4,3.4641,0;1.866,-2.9641,0;.5,0,0;-1,-.866,0;1.067,-4.5801,0;1.933,-4.0801,0;1.75,-4.7631,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-2.067,2.8481,0;-2.933,2.3481,0;.933,-2.3481,0;.067,-2.8481,0;.567,-3.7141,0;-2.25,1.299,0;-4.25,3.8971,0;2.299,-3.2141,0;

Duplicates ChEBI193794_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193794_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193794_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193794_s0.sdf

Formula	C₁₀H₁₇NO₄
MW	215.25
InChIKey	KRIBVCCEURGKBW-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	5
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	-0.66
logP	0.6854
PSA	86.63
MR	55.6453
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-188.70775
PM7_Total_Energy_ev	-2826.02391
PM7_Electronic_Energy_ev	-17245.47019
PM7_Dipole_Debye	4.6157
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.901
PM7_LUMO_Energy_ev	0.24
PM7_COSMO_Area_square_ang	245.33
PM7_COSMO_Volue_cubic_ang	274.99
PM7_Electron_Affinity_ev	-0.24
PM7_Ionization_Energy_ev	9.901
PM7_Energy_Gap_ev	10.141
PM7_Global_Hardness_ev	5.0705
PM7_Global_Softness_ev	0.1972192091509713
PM7_Chemical_Potential_ev	-4.8305
PM7_Electronigativity_ev	4.8305
PM7_Back_Donation_Energy_ev	-1.267625
PM7_Electrophilicity_ev	2.300929913223548
OPENEYE_Name	2-[[(~{E},7~{R})-7-hydroxyoct-3-enoyl]amino]acetic acid
SMILES	C(=CCCC(C)O)CC(=O)NCC(=O)O
Canonical_SMILES	C[C@H](CC/C=C/CC(=O)NCC(=O)O)O
InChI	1/C10H17NO4/c1-8(12)5-3-2-4-6-9(13)11-7-10(14)15/h2,4,8,12H,3,5-7H2,1H3,(H,11,13)(H,14,15)/f/h11,14H
InChI_3D	1S/C10H17NO4/c1-8(12)5-3-2-4-6-9(13)11-7-10(14)15/h2,4,8,12H,3,5-7H2,1H3,(H,11,13)(H,14,15)/b4-2+/t8-/m1/s1
AuxInfo	1/1/N:5,2,7,1,9,6,8,10,3,4,11,15,12,13,14/E:(14,15)/F:5,2,7,1,9,6,8,10,3,4,11,15,12,14,13/rA:32cCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHH/rB:w1;;;;s1s3;s2;s4;s7;s5s9;s3s8;d3;d4;s4;s10;s1;s2;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s14;s15;/rC:;-.5,-.866,0;-1,1.7321,0;-3,3.4641,0;1.5,-4.3301,0;-.5,.866,0;0,-1.7321,0;-2.5,2.5981,0;.5,-2.5981,0;1,-3.4641,0;-2,1.7321,0;-.5,2.5981,0;-2.5,4.3301,0;-4,3.4641,0;1.866,-2.9641,0;.5,0,0;-1,-.866,0;1.067,-4.5801,0;1.933,-4.0801,0;1.75,-4.7631,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-2.067,2.8481,0;-2.933,2.3481,0;.933,-2.3481,0;.067,-2.8481,0;.567,-3.7141,0;-2.25,1.299,0;-4.25,3.8971,0;2.299,-3.2141,0;
Duplicates	ChEBI193794_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193794_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193794_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193794_s0.sdf