CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197420_s0_t0 (2540287)

Formula C₁₀H₂₀N₂O₃

MW 216.28

InChIKey STZRYOCJRPONFG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 15

Number_Rings 0

Number_Bonds 35

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.63

logP 1.8075

PSA 85.41

MR 58.6761

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -79.22341

PM7_Total_Energy_ev -2754.52529

PM7_Electronic_Energy_ev -16759.60389

PM7_Dipole_Debye 3.52274

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.927

PM7_LUMO_Energy_ev -1.048

PM7_COSMO_Area_square_ang 276.24

PM7_COSMO_Volue_cubic_ang 287.34

PM7_Electron_Affinity_ev 1.048

PM7_Ionization_Energy_ev 9.927

PM7_Energy_Gap_ev 8.879

PM7_Global_Hardness_ev 4.4395

PM7_Global_Softness_ev 0.22525059128280212

PM7_Chemical_Potential_ev -5.4875

PM7_Electronigativity_ev 5.4875

PM7_Back_Donation_Energy_ev -1.109875

PM7_Electrophilicity_ev 3.3914468127041335

OPENEYE_Name (~{Z})-[(~{E},3~{S})-3-hydroxyhex-1-enyl]-[(1~{R},2~{S})-2-hydroxy-1-methyl-propyl]imino-oxido-ammonium

SMILES C(=C[N+](=NC(C)C(C)O)[O-])C(CCC)O

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

InChI 1/C10H20N2O3/c1-4-5-10(14)6-7-12(15)11-8(2)9(3)13/h6-10,13-14H,4-5H2,1-3H3

InChI_3D 1S/C10H21N2O3/c1-4-5-10(14)6-7-12(15)11-8(2)9(3)13/h6-10,13-14H,4-5H2,1-3H3,(H,11,15)/b7-6+/t8-,9+,10+/m1/s1

AuxInfo 1/0/N:3,4,5,6,7,1,2,9,10,8,11,12,15,14,13/CRV:12.5/rA:35cCCCCCCCCCCNN+O-OOHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;s3;s6;s1s7;s4;s5s9;s9;s2w11;s12;s8;s10;s1;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s9;s10;s14;s15;/rC:;-.5,-.866,0;-2,3.4641,0;-3,-.7321,0;-3,-3.7321,0;-1.5,2.5981,0;-1,1.7321,0;-.5,.866,0;-3,-1.7321,0;-3,-2.7321,0;-2,-1.7321,0;-1.5,-.866,0;-2,0,0;.366,1.366,0;-4,-2.7321,0;.5,0,0;-.25,-1.299,0;-1.567,3.7141,0;-2.433,3.2141,0;-2.25,3.8971,0;-2.5,-.7321,0;-3.5,-.7321,0;-3,-.2321,0;-3.5,-3.7321,0;-2.5,-3.7321,0;-3,-4.2321,0;-1.933,2.3481,0;-1.067,2.8481,0;-1.433,1.4821,0;-.567,1.9821,0;-.933,.616,0;-3.5,-1.7321,0;-2.5,-2.7321,0;.799,1.116,0;-4.25,-2.299,0;

Duplicates CHEMBL5197420_s0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197420_s0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197420_s0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197420_s0_t0.sdf

Formula	C₁₀H₂₀N₂O₃
MW	216.28
InChIKey	STZRYOCJRPONFG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	15
Number_Rings	0
Number_Bonds	35
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.63
logP	1.8075
PSA	85.41
MR	58.6761
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-79.22341
PM7_Total_Energy_ev	-2754.52529
PM7_Electronic_Energy_ev	-16759.60389
PM7_Dipole_Debye	3.52274
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.927
PM7_LUMO_Energy_ev	-1.048
PM7_COSMO_Area_square_ang	276.24
PM7_COSMO_Volue_cubic_ang	287.34
PM7_Electron_Affinity_ev	1.048
PM7_Ionization_Energy_ev	9.927
PM7_Energy_Gap_ev	8.879
PM7_Global_Hardness_ev	4.4395
PM7_Global_Softness_ev	0.22525059128280212
PM7_Chemical_Potential_ev	-5.4875
PM7_Electronigativity_ev	5.4875
PM7_Back_Donation_Energy_ev	-1.109875
PM7_Electrophilicity_ev	3.3914468127041335
OPENEYE_Name	(~{Z})-[(~{E},3~{S})-3-hydroxyhex-1-enyl]-[(1~{R},2~{S})-2-hydroxy-1-methyl-propyl]imino-oxido-ammonium
SMILES	C(=C[N+](=NC(C)C(C)O)[O-])C(CCC)O
Canonical_SMILES	CCC[C@@H](/C=C/[N](=N/[C@@H]([C@@H](O)C)C)/O)O
InChI	1/C10H20N2O3/c1-4-5-10(14)6-7-12(15)11-8(2)9(3)13/h6-10,13-14H,4-5H2,1-3H3
InChI_3D	1S/C10H21N2O3/c1-4-5-10(14)6-7-12(15)11-8(2)9(3)13/h6-10,13-14H,4-5H2,1-3H3,(H,11,15)/b7-6+/t8-,9+,10+/m1/s1
AuxInfo	1/0/N:3,4,5,6,7,1,2,9,10,8,11,12,15,14,13/CRV:12.5/rA:35cCCCCCCCCCCNN+O-OOHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;s3;s6;s1s7;s4;s5s9;s9;s2w11;s12;s8;s10;s1;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s9;s10;s14;s15;/rC:;-.5,-.866,0;-2,3.4641,0;-3,-.7321,0;-3,-3.7321,0;-1.5,2.5981,0;-1,1.7321,0;-.5,.866,0;-3,-1.7321,0;-3,-2.7321,0;-2,-1.7321,0;-1.5,-.866,0;-2,0,0;.366,1.366,0;-4,-2.7321,0;.5,0,0;-.25,-1.299,0;-1.567,3.7141,0;-2.433,3.2141,0;-2.25,3.8971,0;-2.5,-.7321,0;-3.5,-.7321,0;-3,-.2321,0;-3.5,-3.7321,0;-2.5,-3.7321,0;-3,-4.2321,0;-1.933,2.3481,0;-1.067,2.8481,0;-1.433,1.4821,0;-.567,1.9821,0;-.933,.616,0;-3.5,-1.7321,0;-2.5,-2.7321,0;.799,1.116,0;-4.25,-2.299,0;
Duplicates	CHEMBL5197420_s0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197420_s0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197420_s0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197420_s0_t0.sdf