CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189230_p0_t1 (103478)

Formula C₆H₁₇N₄O₂

MW 177.23

InChIKey QODRTFHTYGHQMT-MUQXUERYNA-O

Entry_Date 2023-11-01

Net_Charge 1

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 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.56

logP 0.1203

PSA 92.22

MR 46.7696

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 175.59705

PM7_Total_Energy_ev -2290.76178

PM7_Electronic_Energy_ev -13123.42656

PM7_Dipole_Debye 20.93662

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.809

PM7_LUMO_Energy_ev -4.242

PM7_COSMO_Area_square_ang 224.21

PM7_COSMO_Volue_cubic_ang 230.42

PM7_Electron_Affinity_ev 4.242

PM7_Ionization_Energy_ev 11.809

PM7_Energy_Gap_ev 7.567

PM7_Global_Hardness_ev 3.7835

PM7_Global_Softness_ev 0.26430553720100436

PM7_Chemical_Potential_ev -8.0255

PM7_Electronigativity_ev 8.0255

PM7_Back_Donation_Energy_ev -0.945875

PM7_Electrophilicity_ev 8.511781452358926

OPENEYE_Name 3-[[hydroxyimino(oxo)-$l^{5}-azanyl]-propyl-amino]propylammonium

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/b10-8-/fC6H17N4O2/h7H/q+1

InChI_3D 1S/C6H16N4O2/c1-2-5-9(6-3-4-7)10(12)8-11/h11H,2-7H2,1H3/p+1/b10-8-

AuxInfo 1/1/N:1,2,3,6,4,5,10,7,8,9,12,11/F:m/CRV:10.5/rA:29nCCCCCCNNNN+OOHHHHHHHHHHHHHHHHH/rB:s1;;s2;s3;s3;;s4s5;d7s8;s6;d9;s7;s1;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s10;s10;s10;s12;/rC:;0,1,0;1.7321,4,0;0,2,0;.866,3.5,0;2.5981,4.5,0;-1.7321,3,0;0,3,0;-.866,3.5,0;3.4641,5,0;-.866,4.5,0;-2.5981,3.5,0;.5,0,0;0,-.5,0;-.5,0,0;-.5,1,0;.5,1,0;1.9821,3.567,0;1.4821,4.433,0;-.5,2,0;.5,2,0;.616,3.933,0;1.116,3.067,0;2.3481,4.933,0;2.8481,4.067,0;3.7141,4.567,0;3.2141,5.433,0;3.8971,5.25,0;-3.0311,3.25,0;

Duplicates ChEBI189230_p0_t1;ChEBI189230_p7_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189230_p0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189230_p0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189230_p0_t1.sdf

Formula	C₆H₁₇N₄O₂
MW	177.23
InChIKey	QODRTFHTYGHQMT-MUQXUERYNA-O
Entry_Date	2023-11-01
Net_Charge	1
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	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.56
logP	0.1203
PSA	92.22
MR	46.7696
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	175.59705
PM7_Total_Energy_ev	-2290.76178
PM7_Electronic_Energy_ev	-13123.42656
PM7_Dipole_Debye	20.93662
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.809
PM7_LUMO_Energy_ev	-4.242
PM7_COSMO_Area_square_ang	224.21
PM7_COSMO_Volue_cubic_ang	230.42
PM7_Electron_Affinity_ev	4.242
PM7_Ionization_Energy_ev	11.809
PM7_Energy_Gap_ev	7.567
PM7_Global_Hardness_ev	3.7835
PM7_Global_Softness_ev	0.26430553720100436
PM7_Chemical_Potential_ev	-8.0255
PM7_Electronigativity_ev	8.0255
PM7_Back_Donation_Energy_ev	-0.945875
PM7_Electrophilicity_ev	8.511781452358926
OPENEYE_Name	3-[[hydroxyimino(oxo)-$l^{5}-azanyl]-propyl-amino]propylammonium
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/b10-8-/fC6H17N4O2/h7H/q+1
InChI_3D	1S/C6H16N4O2/c1-2-5-9(6-3-4-7)10(12)8-11/h11H,2-7H2,1H3/p+1/b10-8-
AuxInfo	1/1/N:1,2,3,6,4,5,10,7,8,9,12,11/F:m/CRV:10.5/rA:29nCCCCCCNNNN+OOHHHHHHHHHHHHHHHHH/rB:s1;;s2;s3;s3;;s4s5;d7s8;s6;d9;s7;s1;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s10;s10;s10;s12;/rC:;0,1,0;1.7321,4,0;0,2,0;.866,3.5,0;2.5981,4.5,0;-1.7321,3,0;0,3,0;-.866,3.5,0;3.4641,5,0;-.866,4.5,0;-2.5981,3.5,0;.5,0,0;0,-.5,0;-.5,0,0;-.5,1,0;.5,1,0;1.9821,3.567,0;1.4821,4.433,0;-.5,2,0;.5,2,0;.616,3.933,0;1.116,3.067,0;2.3481,4.933,0;2.8481,4.067,0;3.7141,4.567,0;3.2141,5.433,0;3.8971,5.25,0;-3.0311,3.25,0;
Duplicates	ChEBI189230_p0_t1;ChEBI189230_p7_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189230_p0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189230_p0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189230_p0_t1.sdf