CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195568_m2_t1 (2538298)

Formula C₇H₁₆N₃O₂

MW 174.22

InChIKey BLPWXTNYXYYQCD-ANTBUANFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 28

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 27

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.23

logP -0.0339

PSA 58.53

MR 45.8771

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 117.78977

PM7_Total_Energy_ev -2216.46408

PM7_Electronic_Energy_ev -12599.74398

PM7_Dipole_Debye 10.71186

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.972

PM7_LUMO_Energy_ev -4.174

PM7_COSMO_Area_square_ang 216.29

PM7_COSMO_Volue_cubic_ang 233.34

PM7_Electron_Affinity_ev 4.174

PM7_Ionization_Energy_ev 12.972

PM7_Energy_Gap_ev 8.798

PM7_Global_Hardness_ev 4.399

PM7_Global_Softness_ev 0.22732439190725165

PM7_Chemical_Potential_ev -8.573

PM7_Electronigativity_ev 8.573

PM7_Back_Donation_Energy_ev -1.09975

PM7_Electrophilicity_ev 8.353754148670152

OPENEYE_Name trimethyl-[2-[(2-nitrosoacetyl)amino]ethyl]ammonium

SMILES C(C(=O)NCC[N+](C)(C)C)N=O

Canonical_SMILES O=NCC(=O)NCC[N+](C)(C)C

InChI 1/C7H15N3O2/c1-10(2,3)5-4-8-7(11)6-9-12/h4-6H2,1-3H3/p+1/fC7H16N3O2/h8H/q+1

InChI_3D 1S/C7H15N3O2/c1-10(2,3)5-4-8-7(11)6-9-12/h4-6H2,1-3H3/p+1

AuxInfo 1/5/N:3,4,5,6,7,1,2,9,8,10,11,12/E:(1,2,3)/F:m/E:m/CRV:10+1,11-1/rA:28nCCCCCCCNNN+OOHHHHHHHHHHHHHHHH/rB:s1;;;;;s6;s1;s2s6;s3s4s5s7;d2;d8;s1;s1;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s9;/rC:;1,0,0;-.5,4.3301,0;.866,3.9641,0;-.866,2.9641,0;1,1.7321,0;.5,2.5981,0;-1,0,0;1.5,.866,0;0,3.4641,0;1.5,-.866,0;-1.5,-.866,0;0,-.5,0;0,.5,0;-.933,4.0801,0;-.067,4.5801,0;-.75,4.7631,0;.616,4.3971,0;1.116,3.5311,0;1.299,4.2141,0;-.616,2.5311,0;-1.116,3.3971,0;-1.299,2.7141,0;.567,1.4821,0;1.433,1.9821,0;.067,2.3481,0;.933,2.8481,0;2,.866,0;

Duplicates CHEMBL5195568_m2_t1;CHEMBL5222322_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195568_m2_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195568_m2_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195568_m2_t1.sdf

Formula	C₇H₁₆N₃O₂
MW	174.22
InChIKey	BLPWXTNYXYYQCD-ANTBUANFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	28
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	27
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.23
logP	-0.0339
PSA	58.53
MR	45.8771
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	117.78977
PM7_Total_Energy_ev	-2216.46408
PM7_Electronic_Energy_ev	-12599.74398
PM7_Dipole_Debye	10.71186
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.972
PM7_LUMO_Energy_ev	-4.174
PM7_COSMO_Area_square_ang	216.29
PM7_COSMO_Volue_cubic_ang	233.34
PM7_Electron_Affinity_ev	4.174
PM7_Ionization_Energy_ev	12.972
PM7_Energy_Gap_ev	8.798
PM7_Global_Hardness_ev	4.399
PM7_Global_Softness_ev	0.22732439190725165
PM7_Chemical_Potential_ev	-8.573
PM7_Electronigativity_ev	8.573
PM7_Back_Donation_Energy_ev	-1.09975
PM7_Electrophilicity_ev	8.353754148670152
OPENEYE_Name	trimethyl-[2-[(2-nitrosoacetyl)amino]ethyl]ammonium
SMILES	C(C(=O)NCC[N+](C)(C)C)N=O
Canonical_SMILES	O=NCC(=O)NCC[N+](C)(C)C
InChI	1/C7H15N3O2/c1-10(2,3)5-4-8-7(11)6-9-12/h4-6H2,1-3H3/p+1/fC7H16N3O2/h8H/q+1
InChI_3D	1S/C7H15N3O2/c1-10(2,3)5-4-8-7(11)6-9-12/h4-6H2,1-3H3/p+1
AuxInfo	1/5/N:3,4,5,6,7,1,2,9,8,10,11,12/E:(1,2,3)/F:m/E:m/CRV:10+1,11-1/rA:28nCCCCCCCNNN+OOHHHHHHHHHHHHHHHH/rB:s1;;;;;s6;s1;s2s6;s3s4s5s7;d2;d8;s1;s1;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s9;/rC:;1,0,0;-.5,4.3301,0;.866,3.9641,0;-.866,2.9641,0;1,1.7321,0;.5,2.5981,0;-1,0,0;1.5,.866,0;0,3.4641,0;1.5,-.866,0;-1.5,-.866,0;0,-.5,0;0,.5,0;-.933,4.0801,0;-.067,4.5801,0;-.75,4.7631,0;.616,4.3971,0;1.116,3.5311,0;1.299,4.2141,0;-.616,2.5311,0;-1.116,3.3971,0;-1.299,2.7141,0;.567,1.4821,0;1.433,1.9821,0;.067,2.3481,0;.933,2.8481,0;2,.866,0;
Duplicates	CHEMBL5195568_m2_t1;CHEMBL5222322_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195568_m2_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195568_m2_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195568_m2_t1.sdf