CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193783_s0 (107101)

Formula C₁₀H₁₇NO₄

MW 215.25

InChIKey MHRGHJRYHHKEPS-YHMJCDSINA-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 1

ONatoms 5

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -2.65

logP 0.6521

PSA 86.96

MR 57.0026

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -166.30173

PM7_Total_Energy_ev -2825.26087

PM7_Electronic_Energy_ev -16314.50056

PM7_Dipole_Debye 3.83118

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.348

PM7_LUMO_Energy_ev -0.741

PM7_COSMO_Area_square_ang 264.72

PM7_COSMO_Volue_cubic_ang 275.29

PM7_Electron_Affinity_ev 0.741

PM7_Ionization_Energy_ev 10.348

PM7_Energy_Gap_ev 9.607

PM7_Global_Hardness_ev 4.8035

PM7_Global_Softness_ev 0.20818153429790778

PM7_Chemical_Potential_ev -5.5445

PM7_Electronigativity_ev 5.5445

PM7_Back_Donation_Energy_ev -1.200875

PM7_Electrophilicity_ev 3.199904262516915

OPENEYE_Name 2-[(~{E})-[(4~{R})-1-formyl-4-hydroxy-heptylidene]amino]acetic acid

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

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

InChI 1/C10H17NO4/c1-2-3-9(13)5-4-8(7-12)11-6-10(14)15/h7,9,13H,2-6H2,1H3,(H,14,15)/f/h14H

InChI_3D 1S/C10H17NO4/c1-2-3-9(13)5-4-8(7-12)11-6-10(14)15/h7,9,13H,2-6H2,1H3,(H,14,15)/b11-8+/t9-/m1/s1

AuxInfo 1/1/N:4,7,9,5,8,6,1,2,10,3,11,12,15,13,14/E:(14,15)/F:4,7,9,5,8,6,1,2,10,3,11,12,15,14,13/rA:32cCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHH/rB:s1;;;s2;s3;s4;s5;s7;s8s9;w2s6;d1;d3;s3;s10;s1;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s14;s15;/rC:;-.5,-.866,0;-1,-3.4641,0;-6.5,-.866,0;-1.5,-.866,0;-.5,-2.5981,0;-5.5,-.866,0;-2.5,-.866,0;-4.5,-.866,0;-3.5,-.866,0;0,-1.7321,0;1,0,0;-.5,-4.3301,0;-2,-3.4641,0;-3.5,.134,0;-.25,.433,0;-6.5,-.366,0;-6.5,-1.366,0;-7,-.866,0;-1.5,-.366,0;-1.5,-1.366,0;-.067,-2.8481,0;-.933,-2.3481,0;-5.5,-1.366,0;-5.5,-.366,0;-2.5,-.366,0;-2.5,-1.366,0;-4.5,-1.366,0;-4.5,-.366,0;-3.5,-1.366,0;-2.25,-3.8971,0;-3.067,.384,0;

Duplicates ChEBI193783_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193783_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193783_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193783_s0.sdf

Formula	C₁₀H₁₇NO₄
MW	215.25
InChIKey	MHRGHJRYHHKEPS-YHMJCDSINA-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	1
ONatoms	5
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-2.65
logP	0.6521
PSA	86.96
MR	57.0026
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-166.30173
PM7_Total_Energy_ev	-2825.26087
PM7_Electronic_Energy_ev	-16314.50056
PM7_Dipole_Debye	3.83118
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.348
PM7_LUMO_Energy_ev	-0.741
PM7_COSMO_Area_square_ang	264.72
PM7_COSMO_Volue_cubic_ang	275.29
PM7_Electron_Affinity_ev	0.741
PM7_Ionization_Energy_ev	10.348
PM7_Energy_Gap_ev	9.607
PM7_Global_Hardness_ev	4.8035
PM7_Global_Softness_ev	0.20818153429790778
PM7_Chemical_Potential_ev	-5.5445
PM7_Electronigativity_ev	5.5445
PM7_Back_Donation_Energy_ev	-1.200875
PM7_Electrophilicity_ev	3.199904262516915
OPENEYE_Name	2-[(~{E})-[(4~{R})-1-formyl-4-hydroxy-heptylidene]amino]acetic acid
SMILES	C(=O)C(=NCC(=O)O)CCC(CCC)O
Canonical_SMILES	CCC[C@H](CC/C(=NCC(=O)O)/C=O)O
InChI	1/C10H17NO4/c1-2-3-9(13)5-4-8(7-12)11-6-10(14)15/h7,9,13H,2-6H2,1H3,(H,14,15)/f/h14H
InChI_3D	1S/C10H17NO4/c1-2-3-9(13)5-4-8(7-12)11-6-10(14)15/h7,9,13H,2-6H2,1H3,(H,14,15)/b11-8+/t9-/m1/s1
AuxInfo	1/1/N:4,7,9,5,8,6,1,2,10,3,11,12,15,13,14/E:(14,15)/F:4,7,9,5,8,6,1,2,10,3,11,12,15,14,13/rA:32cCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHH/rB:s1;;;s2;s3;s4;s5;s7;s8s9;w2s6;d1;d3;s3;s10;s1;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s14;s15;/rC:;-.5,-.866,0;-1,-3.4641,0;-6.5,-.866,0;-1.5,-.866,0;-.5,-2.5981,0;-5.5,-.866,0;-2.5,-.866,0;-4.5,-.866,0;-3.5,-.866,0;0,-1.7321,0;1,0,0;-.5,-4.3301,0;-2,-3.4641,0;-3.5,.134,0;-.25,.433,0;-6.5,-.366,0;-6.5,-1.366,0;-7,-.866,0;-1.5,-.366,0;-1.5,-1.366,0;-.067,-2.8481,0;-.933,-2.3481,0;-5.5,-1.366,0;-5.5,-.366,0;-2.5,-.366,0;-2.5,-1.366,0;-4.5,-1.366,0;-4.5,-.366,0;-3.5,-1.366,0;-2.25,-3.8971,0;-3.067,.384,0;
Duplicates	ChEBI193783_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193783_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193783_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193783_s0.sdf