CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192611_p7_t0 (2535018)

Formula C₈H₁₈N₃O₂

MW 188.25

InChIKey KGNQUXUQPLZMAX-IFFIIJIMNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 31

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 30

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.45

logP -1.1218

PSA 66.13

MR 52.1399

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 89.41566

PM7_Total_Energy_ev -2367.42005

PM7_Electronic_Energy_ev -13829.01769

PM7_Dipole_Debye 9.84838

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.357

PM7_LUMO_Energy_ev -3.857

PM7_COSMO_Area_square_ang 239.65

PM7_COSMO_Volue_cubic_ang 250.38

PM7_Electron_Affinity_ev 3.857

PM7_Ionization_Energy_ev 13.357

PM7_Energy_Gap_ev 9.5

PM7_Global_Hardness_ev 4.75

PM7_Global_Softness_ev 0.21052631578947367

PM7_Chemical_Potential_ev -8.607

PM7_Electronigativity_ev 8.607

PM7_Back_Donation_Energy_ev -1.1875

PM7_Electrophilicity_ev 7.797942

OPENEYE_Name diethyl-[2-[[(2~{E})-2-hydroxyiminoacetyl]amino]ethyl]ammonium

SMILES C(=NO)C(=O)NCC[NH+](CC)CC

Canonical_SMILES CC[NH+](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)/p+1/fC8H18N3O2/h9,11H/q+1

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)/p+1/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:31nCCCCCCCCNNN+OOHHHHHHHHHHHHHHHHHH/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;s11;/rC:;-.5,-.866,0;-4.7321,-2.4641,0;-4,-5.1962,0;-3.866,-2.9641,0;-3.5,-4.3301,0;-2,-1.7321,0;-2.5,-2.5981,0;-.5,.866,0;-1.5,-.866,0;-3,-3.4641,0;0,-1.7321,0;0,1.7321,0;.5,0,0;-4.4821,-2.0311,0;-4.9821,-2.8971,0;-5.1651,-2.2141,0;-4.433,-4.9462,0;-3.567,-5.4462,0;-4.25,-5.6292,0;-4.116,-3.3971,0;-3.616,-2.5311,0;-3.067,-4.5801,0;-3.933,-4.0801,0;-1.567,-1.9821,0;-2.433,-1.4821,0;-2.933,-2.3481,0;-2.067,-2.8481,0;-1.75,-.433,0;-.25,2.1651,0;-2.567,-3.7141,0;

Duplicates CHEMBL5192611_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192611_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192611_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192611_p7_t0.sdf

Formula	C₈H₁₈N₃O₂
MW	188.25
InChIKey	KGNQUXUQPLZMAX-IFFIIJIMNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	31
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	30
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.45
logP	-1.1218
PSA	66.13
MR	52.1399
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	89.41566
PM7_Total_Energy_ev	-2367.42005
PM7_Electronic_Energy_ev	-13829.01769
PM7_Dipole_Debye	9.84838
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.357
PM7_LUMO_Energy_ev	-3.857
PM7_COSMO_Area_square_ang	239.65
PM7_COSMO_Volue_cubic_ang	250.38
PM7_Electron_Affinity_ev	3.857
PM7_Ionization_Energy_ev	13.357
PM7_Energy_Gap_ev	9.5
PM7_Global_Hardness_ev	4.75
PM7_Global_Softness_ev	0.21052631578947367
PM7_Chemical_Potential_ev	-8.607
PM7_Electronigativity_ev	8.607
PM7_Back_Donation_Energy_ev	-1.1875
PM7_Electrophilicity_ev	7.797942
OPENEYE_Name	diethyl-[2-[[(2~{E})-2-hydroxyiminoacetyl]amino]ethyl]ammonium
SMILES	C(=NO)C(=O)NCC[NH+](CC)CC
Canonical_SMILES	CC[NH+](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)/p+1/fC8H18N3O2/h9,11H/q+1
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)/p+1/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:31nCCCCCCCCNNN+OOHHHHHHHHHHHHHHHHHH/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;s11;/rC:;-.5,-.866,0;-4.7321,-2.4641,0;-4,-5.1962,0;-3.866,-2.9641,0;-3.5,-4.3301,0;-2,-1.7321,0;-2.5,-2.5981,0;-.5,.866,0;-1.5,-.866,0;-3,-3.4641,0;0,-1.7321,0;0,1.7321,0;.5,0,0;-4.4821,-2.0311,0;-4.9821,-2.8971,0;-5.1651,-2.2141,0;-4.433,-4.9462,0;-3.567,-5.4462,0;-4.25,-5.6292,0;-4.116,-3.3971,0;-3.616,-2.5311,0;-3.067,-4.5801,0;-3.933,-4.0801,0;-1.567,-1.9821,0;-2.433,-1.4821,0;-2.933,-2.3481,0;-2.067,-2.8481,0;-1.75,-.433,0;-.25,2.1651,0;-2.567,-3.7141,0;
Duplicates	CHEMBL5192611_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192611_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192611_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192611_p7_t0.sdf