CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198089_p7_t0 (2541004)

Formula C₇H₁₆N₃O₂

MW 174.22

InChIKey KXUUSWWZIUKVHH-MYFZMNLYNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 28

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 27

Rotat_Bonds 7

Unbranched_Chain 4

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 1.15

logP -1.5119

PSA 66.13

MR 47.3329

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 98.79261

PM7_Total_Energy_ev -2217.28206

PM7_Electronic_Energy_ev -12395.23238

PM7_Dipole_Debye 11.48736

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.056

PM7_LUMO_Energy_ev -3.893

PM7_COSMO_Area_square_ang 219.54

PM7_COSMO_Volue_cubic_ang 226.03

PM7_Electron_Affinity_ev 3.893

PM7_Ionization_Energy_ev 13.056

PM7_Energy_Gap_ev 9.163

PM7_Global_Hardness_ev 4.5815

PM7_Global_Softness_ev 0.21826912583215105

PM7_Chemical_Potential_ev -8.4745

PM7_Electronigativity_ev 8.4745

PM7_Back_Donation_Energy_ev -1.145375

PM7_Electrophilicity_ev 7.837733302411874

OPENEYE_Name 3-[[(2~{E})-2-hydroxyiminoacetyl]amino]propyl-dimethyl-ammonium

SMILES C(=NO)C(=O)NCCC[NH+](C)C

Canonical_SMILES O/N=C/C(=O)NCCC[NH+](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)/p+1/fC7H16N3O2/h8,10H/q+1

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)/p+1/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:28nCCCCCCCNNN+OOHHHHHHHHHHHHHHHH/rB:s1;;;;s5;s5;w1;s2s6;s3s4s7;d2;s8;s1;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s9;s12;s10;/rC:;-.5,-.866,0;-4.366,-3.8301,0;-4,-5.1962,0;-2.5,-2.5981,0;-2,-1.7321,0;-3,-3.4641,0;-.5,.866,0;-1.5,-.866,0;-3.5,-4.3301,0;0,-1.7321,0;0,1.7321,0;.5,0,0;-4.616,-4.2631,0;-4.799,-3.5801,0;-4.116,-3.3971,0;-4.433,-4.9462,0;-3.567,-5.4462,0;-4.25,-5.6292,0;-2.933,-2.3481,0;-2.067,-2.8481,0;-1.567,-1.9821,0;-2.433,-1.4821,0;-3.433,-3.2141,0;-2.567,-3.7141,0;-1.75,-.433,0;-.25,2.1651,0;-3.067,-4.5801,0;

Duplicates CHEMBL5198089_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198089_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198089_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198089_p7_t0.sdf

Formula	C₇H₁₆N₃O₂
MW	174.22
InChIKey	KXUUSWWZIUKVHH-MYFZMNLYNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	28
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	27
Rotat_Bonds	7
Unbranched_Chain	4
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	1.15
logP	-1.5119
PSA	66.13
MR	47.3329
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	98.79261
PM7_Total_Energy_ev	-2217.28206
PM7_Electronic_Energy_ev	-12395.23238
PM7_Dipole_Debye	11.48736
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.056
PM7_LUMO_Energy_ev	-3.893
PM7_COSMO_Area_square_ang	219.54
PM7_COSMO_Volue_cubic_ang	226.03
PM7_Electron_Affinity_ev	3.893
PM7_Ionization_Energy_ev	13.056
PM7_Energy_Gap_ev	9.163
PM7_Global_Hardness_ev	4.5815
PM7_Global_Softness_ev	0.21826912583215105
PM7_Chemical_Potential_ev	-8.4745
PM7_Electronigativity_ev	8.4745
PM7_Back_Donation_Energy_ev	-1.145375
PM7_Electrophilicity_ev	7.837733302411874
OPENEYE_Name	3-[[(2~{E})-2-hydroxyiminoacetyl]amino]propyl-dimethyl-ammonium
SMILES	C(=NO)C(=O)NCCC[NH+](C)C
Canonical_SMILES	O/N=C/C(=O)NCCC[NH+](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)/p+1/fC7H16N3O2/h8,10H/q+1
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)/p+1/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:28nCCCCCCCNNN+OOHHHHHHHHHHHHHHHH/rB:s1;;;;s5;s5;w1;s2s6;s3s4s7;d2;s8;s1;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s9;s12;s10;/rC:;-.5,-.866,0;-4.366,-3.8301,0;-4,-5.1962,0;-2.5,-2.5981,0;-2,-1.7321,0;-3,-3.4641,0;-.5,.866,0;-1.5,-.866,0;-3.5,-4.3301,0;0,-1.7321,0;0,1.7321,0;.5,0,0;-4.616,-4.2631,0;-4.799,-3.5801,0;-4.116,-3.3971,0;-4.433,-4.9462,0;-3.567,-5.4462,0;-4.25,-5.6292,0;-2.933,-2.3481,0;-2.067,-2.8481,0;-1.567,-1.9821,0;-2.433,-1.4821,0;-3.433,-3.2141,0;-2.567,-3.7141,0;-1.75,-.433,0;-.25,2.1651,0;-3.067,-4.5801,0;
Duplicates	CHEMBL5198089_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198089_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198089_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198089_p7_t0.sdf