CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193762_s0_p0 (107077)

Formula C₁₀H₁₇NO₄

MW 215.25

InChIKey NXIOWZCWFLSTJR-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 5

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 -1.63

logP 0.7684

PSA 83.47

MR 55.1575

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -160.18585

PM7_Total_Energy_ev -2824.9914

PM7_Electronic_Energy_ev -16355.55366

PM7_Dipole_Debye 2.20119

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.719

PM7_LUMO_Energy_ev -1.153

PM7_COSMO_Area_square_ang 263.92

PM7_COSMO_Volue_cubic_ang 275.69

PM7_Electron_Affinity_ev 1.153

PM7_Ionization_Energy_ev 9.719

PM7_Energy_Gap_ev 8.566

PM7_Global_Hardness_ev 4.283

PM7_Global_Softness_ev 0.23348120476301656

PM7_Chemical_Potential_ev -5.436

PM7_Electronigativity_ev 5.436

PM7_Back_Donation_Energy_ev -1.07075

PM7_Electrophilicity_ev 3.4496960074713985

OPENEYE_Name 2-[[(1~{S})-1-oxaldehydoylhexyl]amino]acetic acid

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

Canonical_SMILES CCCCC[C@@H](C(=O)C=O)NCC(=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/h14H

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)/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:4,6,7,8,9,5,1,10,2,3,11,12,13,15,14/rA:32cCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHH/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;s15;/rC:;-.5,-.866,0;2.5,-2.5981,0;-4.3301,-4.232,0;1.5,-2.5981,0;-3.4641,-3.7321,0;-2.5981,-3.2321,0;-1.7321,-2.7321,0;-.866,-2.2321,0;0,-1.7321,0;.5,-2.5981,0;1,0,0;-1.5,-.866,0;3,-1.7321,0;3,-3.4641,0;-.25,.433,0;-4.0801,-4.6651,0;-4.5801,-3.799,0;-4.7631,-4.482,0;1.5,-2.0981,0;1.5,-3.0981,0;-3.7141,-3.299,0;-3.2141,-4.1651,0;-2.3481,-3.6651,0;-2.8481,-2.799,0;-1.4821,-3.1651,0;-1.9821,-2.299,0;-.616,-2.6651,0;-1.116,-1.799,0;.433,-1.4821,0;.25,-3.0311,0;3.5,-3.4641,0;

Duplicates ChEBI193762_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193762_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193762_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193762_s0_p0.sdf

Formula	C₁₀H₁₇NO₄
MW	215.25
InChIKey	NXIOWZCWFLSTJR-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	5
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	-1.63
logP	0.7684
PSA	83.47
MR	55.1575
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-160.18585
PM7_Total_Energy_ev	-2824.9914
PM7_Electronic_Energy_ev	-16355.55366
PM7_Dipole_Debye	2.20119
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.719
PM7_LUMO_Energy_ev	-1.153
PM7_COSMO_Area_square_ang	263.92
PM7_COSMO_Volue_cubic_ang	275.69
PM7_Electron_Affinity_ev	1.153
PM7_Ionization_Energy_ev	9.719
PM7_Energy_Gap_ev	8.566
PM7_Global_Hardness_ev	4.283
PM7_Global_Softness_ev	0.23348120476301656
PM7_Chemical_Potential_ev	-5.436
PM7_Electronigativity_ev	5.436
PM7_Back_Donation_Energy_ev	-1.07075
PM7_Electrophilicity_ev	3.4496960074713985
OPENEYE_Name	2-[[(1~{S})-1-oxaldehydoylhexyl]amino]acetic acid
SMILES	C(=O)C(=O)C(CCCCC)NCC(=O)O
Canonical_SMILES	CCCCC[C@@H](C(=O)C=O)NCC(=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/h14H
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)/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:4,6,7,8,9,5,1,10,2,3,11,12,13,15,14/rA:32cCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHH/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;s15;/rC:;-.5,-.866,0;2.5,-2.5981,0;-4.3301,-4.232,0;1.5,-2.5981,0;-3.4641,-3.7321,0;-2.5981,-3.2321,0;-1.7321,-2.7321,0;-.866,-2.2321,0;0,-1.7321,0;.5,-2.5981,0;1,0,0;-1.5,-.866,0;3,-1.7321,0;3,-3.4641,0;-.25,.433,0;-4.0801,-4.6651,0;-4.5801,-3.799,0;-4.7631,-4.482,0;1.5,-2.0981,0;1.5,-3.0981,0;-3.7141,-3.299,0;-3.2141,-4.1651,0;-2.3481,-3.6651,0;-2.8481,-2.799,0;-1.4821,-3.1651,0;-1.9821,-2.299,0;-.616,-2.6651,0;-1.116,-1.799,0;.433,-1.4821,0;.25,-3.0311,0;3.5,-3.4641,0;
Duplicates	ChEBI193762_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193762_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193762_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193762_s0_p0.sdf