CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189230_p0_t0 (103477)

Formula C₆H₁₆N₄O₂

MW 176.22

InChIKey QODRTFHTYGHQMT-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 28

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -2.17

logP 1.4288

PSA 94.44

MR 43.9314

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 17.57228

PM7_Total_Energy_ev -2284.25547

PM7_Electronic_Energy_ev -12860.04378

PM7_Dipole_Debye 3.55299

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.893

PM7_LUMO_Energy_ev -0.562

PM7_COSMO_Area_square_ang 224.08

PM7_COSMO_Volue_cubic_ang 228.3

PM7_Electron_Affinity_ev 0.562

PM7_Ionization_Energy_ev 9.893

PM7_Energy_Gap_ev 9.331

PM7_Global_Hardness_ev 4.6655

PM7_Global_Softness_ev 0.2143392991104919

PM7_Chemical_Potential_ev -5.2275

PM7_Electronigativity_ev 5.2275

PM7_Back_Donation_Energy_ev -1.166375

PM7_Electrophilicity_ev 2.928598890794127

OPENEYE_Name (~{Z})-[3-aminopropyl(propyl)amino]-hydroxyimino-oxido-ammonium

SMILES CCCN(CCCN)[N+](=NO)[O-]

Canonical_SMILES CCCN(/[N](=N/O)/O)CCCN

InChI 1/C6H16N4O2/c1-2-5-9(6-3-4-7)10(12)8-11/h11H,2-7H2,1H3

InChI_3D 1S/C6H17N4O2/c1-2-5-9(6-3-4-7)10(12)8-11/h11H,2-7H2,1H3,(H,8,12)

AuxInfo 1/0/N:1,2,3,5,4,6,8,7,9,10,12,11/CRV:10.5/rA:28nCCCCCCNNNN+O-OHHHHHHHHHHHHHHHH/rB:s1;;s2;s3;s3;;s5;s4s6;w7s9;s10;s7;s1;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s8;s8;s12;/rC:;0,1,0;-1.7321,4,0;0,2,0;-2.5981,4.5,0;-.866,3.5,0;1.7321,3,0;-3.4641,5,0;0,3,0;.866,3.5,0;.866,4.5,0;2.5981,3.5,0;.5,0,0;0,-.5,0;-.5,0,0;-.5,1,0;.5,1,0;-1.4821,4.433,0;-1.9821,3.567,0;-.5,2,0;.5,2,0;-2.8481,4.067,0;-2.3481,4.933,0;-.616,3.933,0;-1.116,3.067,0;-3.8971,4.75,0;-3.4641,5.5,0;3.0311,3.25,0;

Duplicates ChEBI189230_p0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189230_p0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189230_p0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189230_p0_t0.sdf

Formula	C₆H₁₆N₄O₂
MW	176.22
InChIKey	QODRTFHTYGHQMT-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	28
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-2.17
logP	1.4288
PSA	94.44
MR	43.9314
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	17.57228
PM7_Total_Energy_ev	-2284.25547
PM7_Electronic_Energy_ev	-12860.04378
PM7_Dipole_Debye	3.55299
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.893
PM7_LUMO_Energy_ev	-0.562
PM7_COSMO_Area_square_ang	224.08
PM7_COSMO_Volue_cubic_ang	228.3
PM7_Electron_Affinity_ev	0.562
PM7_Ionization_Energy_ev	9.893
PM7_Energy_Gap_ev	9.331
PM7_Global_Hardness_ev	4.6655
PM7_Global_Softness_ev	0.2143392991104919
PM7_Chemical_Potential_ev	-5.2275
PM7_Electronigativity_ev	5.2275
PM7_Back_Donation_Energy_ev	-1.166375
PM7_Electrophilicity_ev	2.928598890794127
OPENEYE_Name	(~{Z})-[3-aminopropyl(propyl)amino]-hydroxyimino-oxido-ammonium
SMILES	CCCN(CCCN)[N+](=NO)[O-]
Canonical_SMILES	CCCN(/[N](=N/O)/O)CCCN
InChI	1/C6H16N4O2/c1-2-5-9(6-3-4-7)10(12)8-11/h11H,2-7H2,1H3
InChI_3D	1S/C6H17N4O2/c1-2-5-9(6-3-4-7)10(12)8-11/h11H,2-7H2,1H3,(H,8,12)
AuxInfo	1/0/N:1,2,3,5,4,6,8,7,9,10,12,11/CRV:10.5/rA:28nCCCCCCNNNN+O-OHHHHHHHHHHHHHHHH/rB:s1;;s2;s3;s3;;s5;s4s6;w7s9;s10;s7;s1;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s8;s8;s12;/rC:;0,1,0;-1.7321,4,0;0,2,0;-2.5981,4.5,0;-.866,3.5,0;1.7321,3,0;-3.4641,5,0;0,3,0;.866,3.5,0;.866,4.5,0;2.5981,3.5,0;.5,0,0;0,-.5,0;-.5,0,0;-.5,1,0;.5,1,0;-1.4821,4.433,0;-1.9821,3.567,0;-.5,2,0;.5,2,0;-2.8481,4.067,0;-2.3481,4.933,0;-.616,3.933,0;-1.116,3.067,0;-3.8971,4.75,0;-3.4641,5.5,0;3.0311,3.25,0;
Duplicates	ChEBI189230_p0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189230_p0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189230_p0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189230_p0_t0.sdf