CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193769_s0_t1 (107087)

Formula C₁₀H₁₇NO₄

MW 215.25

InChIKey PFIWMVKOGVIVIV-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 0

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -1.48

logP 0.1832

PSA 91.21

MR 57.313

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -142.03485

PM7_Total_Energy_ev -2824.17381

PM7_Electronic_Energy_ev -16406.40769

PM7_Dipole_Debye 15.98375

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.932

PM7_LUMO_Energy_ev -2.006

PM7_COSMO_Area_square_ang 260.86

PM7_COSMO_Volue_cubic_ang 276.01

PM7_Electron_Affinity_ev 2.006

PM7_Ionization_Energy_ev 8.932

PM7_Energy_Gap_ev 6.926

PM7_Global_Hardness_ev 3.463

PM7_Global_Softness_ev 0.28876696505919724

PM7_Chemical_Potential_ev -5.469

PM7_Electronigativity_ev 5.469

PM7_Back_Donation_Energy_ev -0.86575

PM7_Electrophilicity_ev 4.318504331504476

OPENEYE_Name 2-[[(1~{Z})-1-(hydroxymethylene)-2-oxo-heptyl]ammonio]acetate

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

Canonical_SMILES CCCCCC(=O)/C(=C/O)/[NH2+]CC(=O)O

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

InChI_3D 1S/C10H17NO4/c1-2-3-4-5-9(13)8(7-12)11-6-10(14)15/h7,11-12H,2-6H2,1H3,(H,14,15)/p+1/b8-7-

AuxInfo 1/1/N:4,6,7,8,9,5,1,2,10,3,11,12,15,13,14/E:(14,15)/F:m/E:m/rA:32nCCCCCCCCCCN+OOO-OHHHHHHHHHHHHHHHHH/rB:w1;;;s3;s4;s6;s7;s8;s2s9;s2s5;s1;d3;s3;d10;s1;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s12;s11;/rC:;-.5,-.866,0;-3.5,-.866,0;5,-1.7321,0;-2.5,-.866,0;4,-1.7321,0;3,-1.7321,0;2,-1.7321,0;1,-1.7321,0;0,-1.7321,0;-1.5,-.866,0;-.5,.866,0;-4,0,0;-4,-1.7321,0;-.5,-2.5981,0;.5,0,0;5,-1.2321,0;5,-2.2321,0;5.5,-1.7321,0;-2.5,-.366,0;-2.5,-1.366,0;4,-2.2321,0;4,-1.2321,0;3,-2.2321,0;3,-1.2321,0;2,-2.2321,0;2,-1.2321,0;1,-2.2321,0;1,-1.2321,0;-1.5,-1.366,0;-.25,1.299,0;-1.5,-.366,0;

Duplicates ChEBI193769_s0_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193769_s0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193769_s0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193769_s0_t1.sdf

Formula	C₁₀H₁₇NO₄
MW	215.25
InChIKey	PFIWMVKOGVIVIV-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	0
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-1.48
logP	0.1832
PSA	91.21
MR	57.313
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-142.03485
PM7_Total_Energy_ev	-2824.17381
PM7_Electronic_Energy_ev	-16406.40769
PM7_Dipole_Debye	15.98375
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.932
PM7_LUMO_Energy_ev	-2.006
PM7_COSMO_Area_square_ang	260.86
PM7_COSMO_Volue_cubic_ang	276.01
PM7_Electron_Affinity_ev	2.006
PM7_Ionization_Energy_ev	8.932
PM7_Energy_Gap_ev	6.926
PM7_Global_Hardness_ev	3.463
PM7_Global_Softness_ev	0.28876696505919724
PM7_Chemical_Potential_ev	-5.469
PM7_Electronigativity_ev	5.469
PM7_Back_Donation_Energy_ev	-0.86575
PM7_Electrophilicity_ev	4.318504331504476
OPENEYE_Name	2-[[(1~{Z})-1-(hydroxymethylene)-2-oxo-heptyl]ammonio]acetate
SMILES	C(=C(C(=O)CCCCC)[NH2+]CC(=O)[O-])O
Canonical_SMILES	CCCCCC(=O)/C(=C/O)/[NH2+]CC(=O)O
InChI	1/C10H17NO4/c1-2-3-4-5-9(13)8(7-12)11-6-10(14)15/h7,11-12H,2-6H2,1H3,(H,14,15)/f/h11H
InChI_3D	1S/C10H17NO4/c1-2-3-4-5-9(13)8(7-12)11-6-10(14)15/h7,11-12H,2-6H2,1H3,(H,14,15)/p+1/b8-7-
AuxInfo	1/1/N:4,6,7,8,9,5,1,2,10,3,11,12,15,13,14/E:(14,15)/F:m/E:m/rA:32nCCCCCCCCCCN+OOO-OHHHHHHHHHHHHHHHHH/rB:w1;;;s3;s4;s6;s7;s8;s2s9;s2s5;s1;d3;s3;d10;s1;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s12;s11;/rC:;-.5,-.866,0;-3.5,-.866,0;5,-1.7321,0;-2.5,-.866,0;4,-1.7321,0;3,-1.7321,0;2,-1.7321,0;1,-1.7321,0;0,-1.7321,0;-1.5,-.866,0;-.5,.866,0;-4,0,0;-4,-1.7321,0;-.5,-2.5981,0;.5,0,0;5,-1.2321,0;5,-2.2321,0;5.5,-1.7321,0;-2.5,-.366,0;-2.5,-1.366,0;4,-2.2321,0;4,-1.2321,0;3,-2.2321,0;3,-1.2321,0;2,-2.2321,0;2,-1.2321,0;1,-2.2321,0;1,-1.2321,0;-1.5,-1.366,0;-.25,1.299,0;-1.5,-.366,0;
Duplicates	ChEBI193769_s0_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193769_s0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193769_s0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193769_s0_t1.sdf