CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198089_p0_t0 (2541002)

Formula C₇H₁₅N₃O₂

MW 173.21

InChIKey KXUUSWWZIUKVHH-FZOZFQFYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 26

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.15

logP -0.0948

PSA 64.93

MR 46.0752

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -43.8651

PM7_Total_Energy_ev -2210.15593

PM7_Electronic_Energy_ev -11905.7373

PM7_Dipole_Debye 3.91059

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.807

PM7_LUMO_Energy_ev -0.474

PM7_COSMO_Area_square_ang 223.7

PM7_COSMO_Volue_cubic_ang 227.54

PM7_Electron_Affinity_ev 0.474

PM7_Ionization_Energy_ev 8.807

PM7_Energy_Gap_ev 8.333

PM7_Global_Hardness_ev 4.1665

PM7_Global_Softness_ev 0.24000960038401536

PM7_Chemical_Potential_ev -4.6405

PM7_Electronigativity_ev 4.6405

PM7_Back_Donation_Energy_ev -1.041625

PM7_Electrophilicity_ev 2.5842121984879394

OPENEYE_Name (2~{E})-~{N}-[3-(dimethylamino)propyl]-2-hydroxyimino-acetamide

SMILES C(=NO)C(=O)NCCCN(C)C

Canonical_SMILES O/N=C/C(=O)NCCCN(C)C

InChI 1/C7H15N3O2/c1-10(2)5-3-4-8-7(11)6-9-12/h6,12H,3-5H2,1-2H3,(H,8,11)/f/h8H

InChI_3D 1S/C7H15N3O2/c1-10(2)5-3-4-8-7(11)6-9-12/h6,12H,3-5H2,1-2H3,(H,8,11)/b9-6+

AuxInfo 1/1/N:3,4,5,6,7,1,2,9,8,10,11,12/E:(1,2)/F:m/E:m/rA:27nCCCCCCCNNNOOHHHHHHHHHHHHHHH/rB:s1;;;;s5;s5;w1;s2s6;s3s4s7;d2;s8;s1;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s9;s12;/rC:;-.5,-.866,0;-3,-5.1962,0;-1.5,-6.0622,0;-1,-3.4641,0;-.5,-2.5981,0;-1.5,-4.3301,0;-.5,.866,0;0,-1.7321,0;-2,-5.1962,0;-1.5,-.866,0;0,1.7321,0;.5,0,0;-3,-4.6962,0;-3,-5.6962,0;-3.5,-5.1962,0;-1.067,-5.8122,0;-1.933,-6.3122,0;-1.25,-6.4952,0;-1.433,-3.2141,0;-.567,-3.7141,0;-.933,-2.3481,0;-.067,-2.8481,0;-1.933,-4.0801,0;-1.067,-4.5801,0;.5,-1.7321,0;-.25,2.1651,0;

Duplicates CHEMBL5198089_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198089_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198089_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198089_p0_t0.sdf

Formula	C₇H₁₅N₃O₂
MW	173.21
InChIKey	KXUUSWWZIUKVHH-FZOZFQFYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	26
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.15
logP	-0.0948
PSA	64.93
MR	46.0752
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-43.8651
PM7_Total_Energy_ev	-2210.15593
PM7_Electronic_Energy_ev	-11905.7373
PM7_Dipole_Debye	3.91059
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.807
PM7_LUMO_Energy_ev	-0.474
PM7_COSMO_Area_square_ang	223.7
PM7_COSMO_Volue_cubic_ang	227.54
PM7_Electron_Affinity_ev	0.474
PM7_Ionization_Energy_ev	8.807
PM7_Energy_Gap_ev	8.333
PM7_Global_Hardness_ev	4.1665
PM7_Global_Softness_ev	0.24000960038401536
PM7_Chemical_Potential_ev	-4.6405
PM7_Electronigativity_ev	4.6405
PM7_Back_Donation_Energy_ev	-1.041625
PM7_Electrophilicity_ev	2.5842121984879394
OPENEYE_Name	(2~{E})-~{N}-[3-(dimethylamino)propyl]-2-hydroxyimino-acetamide
SMILES	C(=NO)C(=O)NCCCN(C)C
Canonical_SMILES	O/N=C/C(=O)NCCCN(C)C
InChI	1/C7H15N3O2/c1-10(2)5-3-4-8-7(11)6-9-12/h6,12H,3-5H2,1-2H3,(H,8,11)/f/h8H
InChI_3D	1S/C7H15N3O2/c1-10(2)5-3-4-8-7(11)6-9-12/h6,12H,3-5H2,1-2H3,(H,8,11)/b9-6+
AuxInfo	1/1/N:3,4,5,6,7,1,2,9,8,10,11,12/E:(1,2)/F:m/E:m/rA:27nCCCCCCCNNNOOHHHHHHHHHHHHHHH/rB:s1;;;;s5;s5;w1;s2s6;s3s4s7;d2;s8;s1;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s9;s12;/rC:;-.5,-.866,0;-3,-5.1962,0;-1.5,-6.0622,0;-1,-3.4641,0;-.5,-2.5981,0;-1.5,-4.3301,0;-.5,.866,0;0,-1.7321,0;-2,-5.1962,0;-1.5,-.866,0;0,1.7321,0;.5,0,0;-3,-4.6962,0;-3,-5.6962,0;-3.5,-5.1962,0;-1.067,-5.8122,0;-1.933,-6.3122,0;-1.25,-6.4952,0;-1.433,-3.2141,0;-.567,-3.7141,0;-.933,-2.3481,0;-.067,-2.8481,0;-1.933,-4.0801,0;-1.067,-4.5801,0;.5,-1.7321,0;-.25,2.1651,0;
Duplicates	CHEMBL5198089_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198089_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198089_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198089_p0_t0.sdf