CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192611_p0_t0 (2535016)

Formula C₈H₁₇N₃O₂

MW 187.24

InChIKey KGNQUXUQPLZMAX-BGGKNDAXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 29

Rotat_Bonds 8

Unbranched_Chain 3

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 1.45

logP 0.2953

PSA 64.93

MR 50.8822

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -48.41111

PM7_Total_Energy_ev -2360.08205

PM7_Electronic_Energy_ev -13373.06343

PM7_Dipole_Debye 2.31223

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.864

PM7_LUMO_Energy_ev -0.469

PM7_COSMO_Area_square_ang 242.22

PM7_COSMO_Volue_cubic_ang 248.6

PM7_Electron_Affinity_ev 0.469

PM7_Ionization_Energy_ev 8.864

PM7_Energy_Gap_ev 8.395

PM7_Global_Hardness_ev 4.1975

PM7_Global_Softness_ev 0.23823704586063132

PM7_Chemical_Potential_ev -4.6665

PM7_Electronigativity_ev 4.6665

PM7_Back_Donation_Energy_ev -1.049375

PM7_Electrophilicity_ev 2.593951429422275

OPENEYE_Name (2~{E})-~{N}-[2-(diethylamino)ethyl]-2-hydroxyimino-acetamide

SMILES C(=NO)C(=O)NCCN(CC)CC

Canonical_SMILES CCN(CCNC(=O)/C=N/O)CC

InChI 1/C8H17N3O2/c1-3-11(4-2)6-5-9-8(12)7-10-13/h7,13H,3-6H2,1-2H3,(H,9,12)/f/h9H

InChI_3D 1S/C8H17N3O2/c1-3-11(4-2)6-5-9-8(12)7-10-13/h7,13H,3-6H2,1-2H3,(H,9,12)/b10-7+

AuxInfo 1/1/N:3,4,5,6,7,8,1,2,10,9,11,12,13/E:(1,2)(3,4)/F:m/E:m/rA:30nCCCCCCCCNNNOOHHHHHHHHHHHHHHHHH/rB:s1;;;s3;s4;;s7;w1;s2s7;s5s6s8;d2;s9;s1;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s13;/rC:;-.5,-.866,0;-.5,-6.0622,0;-3.5,-4.3301,0;-1,-5.1962,0;-2.5,-4.3301,0;-.5,-2.5981,0;-1,-3.4641,0;-.5,.866,0;0,-1.7321,0;-1.5,-4.3301,0;-1.5,-.866,0;0,1.7321,0;.5,0,0;-.067,-5.8122,0;-.933,-6.3122,0;-.25,-6.4952,0;-3.5,-4.8301,0;-3.5,-3.8301,0;-4,-4.3301,0;-1.433,-5.4462,0;-.567,-4.9462,0;-2.5,-3.8301,0;-2.5,-4.8301,0;-.933,-2.3481,0;-.067,-2.8481,0;-.567,-3.7141,0;-1.433,-3.2141,0;.5,-1.7321,0;-.25,2.1651,0;

Duplicates CHEMBL5192611_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192611_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192611_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192611_p0_t0.sdf

Formula	C₈H₁₇N₃O₂
MW	187.24
InChIKey	KGNQUXUQPLZMAX-BGGKNDAXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	29
Rotat_Bonds	8
Unbranched_Chain	3
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	1.45
logP	0.2953
PSA	64.93
MR	50.8822
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-48.41111
PM7_Total_Energy_ev	-2360.08205
PM7_Electronic_Energy_ev	-13373.06343
PM7_Dipole_Debye	2.31223
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.864
PM7_LUMO_Energy_ev	-0.469
PM7_COSMO_Area_square_ang	242.22
PM7_COSMO_Volue_cubic_ang	248.6
PM7_Electron_Affinity_ev	0.469
PM7_Ionization_Energy_ev	8.864
PM7_Energy_Gap_ev	8.395
PM7_Global_Hardness_ev	4.1975
PM7_Global_Softness_ev	0.23823704586063132
PM7_Chemical_Potential_ev	-4.6665
PM7_Electronigativity_ev	4.6665
PM7_Back_Donation_Energy_ev	-1.049375
PM7_Electrophilicity_ev	2.593951429422275
OPENEYE_Name	(2~{E})-~{N}-[2-(diethylamino)ethyl]-2-hydroxyimino-acetamide
SMILES	C(=NO)C(=O)NCCN(CC)CC
Canonical_SMILES	CCN(CCNC(=O)/C=N/O)CC
InChI	1/C8H17N3O2/c1-3-11(4-2)6-5-9-8(12)7-10-13/h7,13H,3-6H2,1-2H3,(H,9,12)/f/h9H
InChI_3D	1S/C8H17N3O2/c1-3-11(4-2)6-5-9-8(12)7-10-13/h7,13H,3-6H2,1-2H3,(H,9,12)/b10-7+
AuxInfo	1/1/N:3,4,5,6,7,8,1,2,10,9,11,12,13/E:(1,2)(3,4)/F:m/E:m/rA:30nCCCCCCCCNNNOOHHHHHHHHHHHHHHHHH/rB:s1;;;s3;s4;;s7;w1;s2s7;s5s6s8;d2;s9;s1;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s13;/rC:;-.5,-.866,0;-.5,-6.0622,0;-3.5,-4.3301,0;-1,-5.1962,0;-2.5,-4.3301,0;-.5,-2.5981,0;-1,-3.4641,0;-.5,.866,0;0,-1.7321,0;-1.5,-4.3301,0;-1.5,-.866,0;0,1.7321,0;.5,0,0;-.067,-5.8122,0;-.933,-6.3122,0;-.25,-6.4952,0;-3.5,-4.8301,0;-3.5,-3.8301,0;-4,-4.3301,0;-1.433,-5.4462,0;-.567,-4.9462,0;-2.5,-3.8301,0;-2.5,-4.8301,0;-.933,-2.3481,0;-.067,-2.8481,0;-.567,-3.7141,0;-1.433,-3.2141,0;.5,-1.7321,0;-.25,2.1651,0;
Duplicates	CHEMBL5192611_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192611_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192611_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192611_p0_t0.sdf