CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193762_s0_p7 (107078)

Formula C₁₀H₁₇NO₄

MW 215.25

InChIKey NXIOWZCWFLSTJR-WXRBYKJCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 15

Number_Rings 0

Number_Bonds 32

Rotat_Bonds 10

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -1.26

logP -0.6487

PSA 88.05

MR 56.4152

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -135.91737

PM7_Total_Energy_ev -2823.92769

PM7_Electronic_Energy_ev -16929.82967

PM7_Dipole_Debye 11.40315

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.339

PM7_LUMO_Energy_ev -1.247

PM7_COSMO_Area_square_ang 253.07

PM7_COSMO_Volue_cubic_ang 274.47

PM7_Electron_Affinity_ev 1.247

PM7_Ionization_Energy_ev 9.339

PM7_Energy_Gap_ev 8.092

PM7_Global_Hardness_ev 4.046

PM7_Global_Softness_ev 0.24715768660405338

PM7_Chemical_Potential_ev -5.293

PM7_Electronigativity_ev 5.293

PM7_Back_Donation_Energy_ev -1.0115

PM7_Electrophilicity_ev 3.4621662135442413

OPENEYE_Name 2-[[(1~{S})-1-oxaldehydoylhexyl]ammonio]acetate

SMILES C(=O)C(=O)C(CCCCC)[NH2+]CC(=O)[O-]

Canonical_SMILES CCCCC[C@@H](C(=O)C=O)[NH2+]CC(=O)O

InChI 1/C10H17NO4/c1-2-3-4-5-8(9(13)7-12)11-6-10(14)15/h7-8,11H,2-6H2,1H3,(H,14,15)/f/h11H

InChI_3D 1S/C10H17NO4/c1-2-3-4-5-8(9(13)7-12)11-6-10(14)15/h7-8,11H,2-6H2,1H3,(H,14,15)/p+1/t8-/m0/s1

AuxInfo 1/1/N:4,6,7,8,9,5,1,10,2,3,11,12,13,14,15/E:(14,15)/F:m/E:m/rA:32cCCCCCCCCCCN+OOOO-HHHHHHHHHHHHHHHHH/rB:s1;;;s3;s4;s6;s7;s8;s2s9;s5s10;d1;d2;d3;s3;s1;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;/rC:;-.5,-.866,0;-1.5,-3.866,0;-1.5,4.134,0;-1.5,-2.866,0;-1.5,3.134,0;-1.5,2.134,0;-1.5,1.134,0;-1.5,.134,0;-1.5,-.866,0;-1.5,-1.866,0;1,0,0;0,-1.7321,0;-.634,-4.366,0;-2.366,-4.366,0;-.25,.433,0;-2,4.134,0;-1,4.134,0;-1.5,4.634,0;-1,-2.866,0;-2,-2.866,0;-1,3.134,0;-2,3.134,0;-1,2.134,0;-2,2.134,0;-2,1.134,0;-1,1.134,0;-2,.134,0;-1,.134,0;-2,-.866,0;-1,-1.866,0;-2,-1.866,0;

Duplicates ChEBI193762_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193762_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193762_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193762_s0_p7.sdf

Formula	C₁₀H₁₇NO₄
MW	215.25
InChIKey	NXIOWZCWFLSTJR-WXRBYKJCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	15
Number_Rings	0
Number_Bonds	32
Rotat_Bonds	10
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-1.26
logP	-0.6487
PSA	88.05
MR	56.4152
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-135.91737
PM7_Total_Energy_ev	-2823.92769
PM7_Electronic_Energy_ev	-16929.82967
PM7_Dipole_Debye	11.40315
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.339
PM7_LUMO_Energy_ev	-1.247
PM7_COSMO_Area_square_ang	253.07
PM7_COSMO_Volue_cubic_ang	274.47
PM7_Electron_Affinity_ev	1.247
PM7_Ionization_Energy_ev	9.339
PM7_Energy_Gap_ev	8.092
PM7_Global_Hardness_ev	4.046
PM7_Global_Softness_ev	0.24715768660405338
PM7_Chemical_Potential_ev	-5.293
PM7_Electronigativity_ev	5.293
PM7_Back_Donation_Energy_ev	-1.0115
PM7_Electrophilicity_ev	3.4621662135442413
OPENEYE_Name	2-[[(1~{S})-1-oxaldehydoylhexyl]ammonio]acetate
SMILES	C(=O)C(=O)C(CCCCC)[NH2+]CC(=O)[O-]
Canonical_SMILES	CCCCC[C@@H](C(=O)C=O)[NH2+]CC(=O)O
InChI	1/C10H17NO4/c1-2-3-4-5-8(9(13)7-12)11-6-10(14)15/h7-8,11H,2-6H2,1H3,(H,14,15)/f/h11H
InChI_3D	1S/C10H17NO4/c1-2-3-4-5-8(9(13)7-12)11-6-10(14)15/h7-8,11H,2-6H2,1H3,(H,14,15)/p+1/t8-/m0/s1
AuxInfo	1/1/N:4,6,7,8,9,5,1,10,2,3,11,12,13,14,15/E:(14,15)/F:m/E:m/rA:32cCCCCCCCCCCN+OOOO-HHHHHHHHHHHHHHHHH/rB:s1;;;s3;s4;s6;s7;s8;s2s9;s5s10;d1;d2;d3;s3;s1;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;/rC:;-.5,-.866,0;-1.5,-3.866,0;-1.5,4.134,0;-1.5,-2.866,0;-1.5,3.134,0;-1.5,2.134,0;-1.5,1.134,0;-1.5,.134,0;-1.5,-.866,0;-1.5,-1.866,0;1,0,0;0,-1.7321,0;-.634,-4.366,0;-2.366,-4.366,0;-.25,.433,0;-2,4.134,0;-1,4.134,0;-1.5,4.634,0;-1,-2.866,0;-2,-2.866,0;-1,3.134,0;-2,3.134,0;-1,2.134,0;-2,2.134,0;-2,1.134,0;-1,1.134,0;-2,.134,0;-1,.134,0;-2,-.866,0;-1,-1.866,0;-2,-1.866,0;
Duplicates	ChEBI193762_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193762_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193762_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193762_s0_p7.sdf