CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189230_p7_t0 (103479)

Formula C₆H₁₇N₄O₂

MW 177.23

InChIKey QODRTFHTYGHQMT-UOMPITNINA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 30

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 29

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -2.17

logP 0.0117

PSA 96.06

MR 45.1891

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 171.31263

PM7_Total_Energy_ev -2290.91552

PM7_Electronic_Energy_ev -13097.94118

PM7_Dipole_Debye 20.14589

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.485

PM7_LUMO_Energy_ev -4.225

PM7_COSMO_Area_square_ang 224.14

PM7_COSMO_Volue_cubic_ang 227.41

PM7_Electron_Affinity_ev 4.225

PM7_Ionization_Energy_ev 12.485

PM7_Energy_Gap_ev 8.26

PM7_Global_Hardness_ev 4.13

PM7_Global_Softness_ev 0.24213075060532688

PM7_Chemical_Potential_ev -8.355

PM7_Electronigativity_ev 8.355

PM7_Back_Donation_Energy_ev -1.0325

PM7_Electrophilicity_ev 8.451092615012106

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

SMILES CCCN(CCC[NH3+])[N+](=NO)[O-]

Canonical_SMILES CCCN(/[N](=N/O)/O)CCC[NH3+]

InChI 1/C6H16N4O2/c1-2-5-9(6-3-4-7)10(12)8-11/h11H,2-7H2,1H3/p+1/fC6H17N4O2/h7H/q+1

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

AuxInfo 1/1/N:1,2,3,5,4,6,8,7,9,10,12,11/F:m/CRV:10.5/rA:29nCCCCCCNN+NN+O-OHHHHHHHHHHHHHHHHH/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;s8;/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;3.7141,4.567,0;3.2141,5.433,0;-3.0311,3.25,0;3.8971,5.25,0;

Duplicates ChEBI189230_p7_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189230_p7_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189230_p7_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189230_p7_t0.sdf

Formula	C₆H₁₇N₄O₂
MW	177.23
InChIKey	QODRTFHTYGHQMT-UOMPITNINA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	30
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	29
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-2.17
logP	0.0117
PSA	96.06
MR	45.1891
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	171.31263
PM7_Total_Energy_ev	-2290.91552
PM7_Electronic_Energy_ev	-13097.94118
PM7_Dipole_Debye	20.14589
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.485
PM7_LUMO_Energy_ev	-4.225
PM7_COSMO_Area_square_ang	224.14
PM7_COSMO_Volue_cubic_ang	227.41
PM7_Electron_Affinity_ev	4.225
PM7_Ionization_Energy_ev	12.485
PM7_Energy_Gap_ev	8.26
PM7_Global_Hardness_ev	4.13
PM7_Global_Softness_ev	0.24213075060532688
PM7_Chemical_Potential_ev	-8.355
PM7_Electronigativity_ev	8.355
PM7_Back_Donation_Energy_ev	-1.0325
PM7_Electrophilicity_ev	8.451092615012106
OPENEYE_Name	(~{Z})-[3-azaniumylpropyl(propyl)amino]-hydroxyimino-oxido-ammonium
SMILES	CCCN(CCC[NH3+])[N+](=NO)[O-]
Canonical_SMILES	CCCN(/[N](=N/O)/O)CCC[NH3+]
InChI	1/C6H16N4O2/c1-2-5-9(6-3-4-7)10(12)8-11/h11H,2-7H2,1H3/p+1/fC6H17N4O2/h7H/q+1
InChI_3D	1S/C6H17N4O2/c1-2-5-9(6-3-4-7)10(12)8-11/h11H,2-7H2,1H3,(H,8,12)/p+1
AuxInfo	1/1/N:1,2,3,5,4,6,8,7,9,10,12,11/F:m/CRV:10.5/rA:29nCCCCCCNN+NN+O-OHHHHHHHHHHHHHHHHH/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;s8;/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;3.7141,4.567,0;3.2141,5.433,0;-3.0311,3.25,0;3.8971,5.25,0;
Duplicates	ChEBI189230_p7_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189230_p7_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189230_p7_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189230_p7_t0.sdf