CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197420_s0_t1 (2540288)

Formula C₁₀H₂₀N₂O₃

MW 216.28

InChIKey STZRYOCJRPONFG-LEANFRMTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 15

Number_Rings 0

Number_Bonds 34

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 0.99

logP 1.9161

PSA 81.57

MR 60.2566

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -70.18427

PM7_Total_Energy_ev -2754.14057

PM7_Electronic_Energy_ev -16690.22557

PM7_Dipole_Debye 5.85878

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.478

PM7_LUMO_Energy_ev -1.207

PM7_COSMO_Area_square_ang 275.91

PM7_COSMO_Volue_cubic_ang 287.26

PM7_Electron_Affinity_ev 1.207

PM7_Ionization_Energy_ev 9.478

PM7_Energy_Gap_ev 8.271

PM7_Global_Hardness_ev 4.1355

PM7_Global_Softness_ev 0.24180872929512756

PM7_Chemical_Potential_ev -5.3425

PM7_Electronigativity_ev 5.3425

PM7_Back_Donation_Energy_ev -1.033875

PM7_Electrophilicity_ev 3.4508894027324386

OPENEYE_Name (~{E},3~{S})-1-[[(1~{R},2~{S})-2-hydroxy-1-methyl-propyl]imino-oxo-$l^{5}-azanyl]hex-1-en-3-ol

SMILES C(=CN(=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/b7-6?,12-11-

InChI_3D 1S/C10H20N2O3/c1-4-5-10(14)6-7-12(15)11-8(2)9(3)13/h6-10,13-14H,4-5H2,1-3H3/b7-6+,12-11-/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:35cCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;s3;s6;s1s7;s4;s5s9;s9;s2d11;d12;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_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197420_s0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197420_s0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197420_s0_t1.sdf

Formula	C₁₀H₂₀N₂O₃
MW	216.28
InChIKey	STZRYOCJRPONFG-LEANFRMTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	15
Number_Rings	0
Number_Bonds	34
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	0.99
logP	1.9161
PSA	81.57
MR	60.2566
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-70.18427
PM7_Total_Energy_ev	-2754.14057
PM7_Electronic_Energy_ev	-16690.22557
PM7_Dipole_Debye	5.85878
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.478
PM7_LUMO_Energy_ev	-1.207
PM7_COSMO_Area_square_ang	275.91
PM7_COSMO_Volue_cubic_ang	287.26
PM7_Electron_Affinity_ev	1.207
PM7_Ionization_Energy_ev	9.478
PM7_Energy_Gap_ev	8.271
PM7_Global_Hardness_ev	4.1355
PM7_Global_Softness_ev	0.24180872929512756
PM7_Chemical_Potential_ev	-5.3425
PM7_Electronigativity_ev	5.3425
PM7_Back_Donation_Energy_ev	-1.033875
PM7_Electrophilicity_ev	3.4508894027324386
OPENEYE_Name	(~{E},3~{S})-1-[[(1~{R},2~{S})-2-hydroxy-1-methyl-propyl]imino-oxo-$l^{5}-azanyl]hex-1-en-3-ol
SMILES	C(=CN(=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/b7-6?,12-11-
InChI_3D	1S/C10H20N2O3/c1-4-5-10(14)6-7-12(15)11-8(2)9(3)13/h6-10,13-14H,4-5H2,1-3H3/b7-6+,12-11-/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:35cCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;s3;s6;s1s7;s4;s5s9;s9;s2d11;d12;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_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197420_s0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197420_s0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197420_s0_t1.sdf