CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198089_p0_t1 (2541003)

Formula C₇H₁₆N₃O₂

MW 174.22

InChIKey AJMUVBXGJMTEAK-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 6

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 0.11

logP -1.2055

PSA 62.97

MR 47.6564

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 113.45873

PM7_Total_Energy_ev -2216.6545

PM7_Electronic_Energy_ev -12612.60325

PM7_Dipole_Debye 10.3341

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.901

PM7_LUMO_Energy_ev -3.92

PM7_COSMO_Area_square_ang 217.24

PM7_COSMO_Volue_cubic_ang 232.03

PM7_Electron_Affinity_ev 3.92

PM7_Ionization_Energy_ev 12.901

PM7_Energy_Gap_ev 8.981

PM7_Global_Hardness_ev 4.4905

PM7_Global_Softness_ev 0.2226923505177597

PM7_Chemical_Potential_ev -8.4105

PM7_Electronigativity_ev 8.4105

PM7_Back_Donation_Energy_ev -1.122625

PM7_Electrophilicity_ev 7.876239867498051

OPENEYE_Name dimethyl-[3-[(2-nitrosoacetyl)amino]propyl]ammonium

SMILES C(=O)(CN=O)NCCC[NH+](C)C

Canonical_SMILES O=NCC(=O)NCCC[NH+](C)C

InChI 1/C7H15N3O2/c1-10(2)5-3-4-8-7(11)6-9-12/h3-6H2,1-2H3,(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/h3-6H2,1-2H3,(H,8,11)/p+1

AuxInfo 1/1/N:2,3,5,6,7,4,1,9,8,10,11,12/E:(1,2)/F:m/E:m/rA:28nCCCCCCCNNN+OOHHHHHHHHHHHHHHHH/rB:;;s1;;s5;s5;s4;s1s6;s2s3s7;d1;d8;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s10;/rC:;-1.5,2.866,0;-2.5,3.866,0;-.5,-.866,0;-2.5,.866,0;-1.5,.866,0;-2.5,1.866,0;-1,-1.7321,0;-.5,.866,0;-2.5,2.866,0;1,0,0;-.5,-2.5981,0;-1.5,3.366,0;-1.5,2.366,0;-1,2.866,0;-2,3.866,0;-3,3.866,0;-2.5,4.366,0;-.067,-1.116,0;-.933,-.616,0;-3,.866,0;-2.5,.366,0;-1.5,.366,0;-1.5,1.366,0;-2,1.866,0;-3,1.866,0;-.25,1.299,0;-3,2.866,0;

Duplicates CHEMBL5198089_p0_t1;CHEMBL5198089_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198089_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198089_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198089_p0_t1.sdf

Formula	C₇H₁₆N₃O₂
MW	174.22
InChIKey	AJMUVBXGJMTEAK-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	6
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	0.11
logP	-1.2055
PSA	62.97
MR	47.6564
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	113.45873
PM7_Total_Energy_ev	-2216.6545
PM7_Electronic_Energy_ev	-12612.60325
PM7_Dipole_Debye	10.3341
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.901
PM7_LUMO_Energy_ev	-3.92
PM7_COSMO_Area_square_ang	217.24
PM7_COSMO_Volue_cubic_ang	232.03
PM7_Electron_Affinity_ev	3.92
PM7_Ionization_Energy_ev	12.901
PM7_Energy_Gap_ev	8.981
PM7_Global_Hardness_ev	4.4905
PM7_Global_Softness_ev	0.2226923505177597
PM7_Chemical_Potential_ev	-8.4105
PM7_Electronigativity_ev	8.4105
PM7_Back_Donation_Energy_ev	-1.122625
PM7_Electrophilicity_ev	7.876239867498051
OPENEYE_Name	dimethyl-[3-[(2-nitrosoacetyl)amino]propyl]ammonium
SMILES	C(=O)(CN=O)NCCC[NH+](C)C
Canonical_SMILES	O=NCC(=O)NCCC[NH+](C)C
InChI	1/C7H15N3O2/c1-10(2)5-3-4-8-7(11)6-9-12/h3-6H2,1-2H3,(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/h3-6H2,1-2H3,(H,8,11)/p+1
AuxInfo	1/1/N:2,3,5,6,7,4,1,9,8,10,11,12/E:(1,2)/F:m/E:m/rA:28nCCCCCCCNNN+OOHHHHHHHHHHHHHHHH/rB:;;s1;;s5;s5;s4;s1s6;s2s3s7;d1;d8;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s10;/rC:;-1.5,2.866,0;-2.5,3.866,0;-.5,-.866,0;-2.5,.866,0;-1.5,.866,0;-2.5,1.866,0;-1,-1.7321,0;-.5,.866,0;-2.5,2.866,0;1,0,0;-.5,-2.5981,0;-1.5,3.366,0;-1.5,2.366,0;-1,2.866,0;-2,3.866,0;-3,3.866,0;-2.5,4.366,0;-.067,-1.116,0;-.933,-.616,0;-3,.866,0;-2.5,.366,0;-1.5,.366,0;-1.5,1.366,0;-2,1.866,0;-3,1.866,0;-.25,1.299,0;-3,2.866,0;
Duplicates	CHEMBL5198089_p0_t1;CHEMBL5198089_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198089_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198089_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198089_p0_t1.sdf