CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184062_p7 (98798)

Formula C₇H₁₈N₄O₂

MW 190.24

InChIKey ZDLDXNCMJBOYJV-DSXYCOPGNA-P

Entry_Date 2023-11-01

Net_Charge 2

Number_Atoms 31

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 30

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 6

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -2.41

logP -0.5617

PSA 129.83

MR 51.0756

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 271.79208

PM7_Total_Energy_ev -2423.01642

PM7_Electronic_Energy_ev -14033.8866

PM7_Dipole_Debye 9.19073

PM7_Point_Group C1

PM7_HOMO_Energy_ev -17.285

PM7_LUMO_Energy_ev -6.707

PM7_COSMO_Area_square_ang 242.89

PM7_COSMO_Volue_cubic_ang 244.44

PM7_Electron_Affinity_ev 6.707

PM7_Ionization_Energy_ev 17.285

PM7_Energy_Gap_ev 10.578

PM7_Global_Hardness_ev 5.289

PM7_Global_Softness_ev 0.18907165815844204

PM7_Chemical_Potential_ev -11.996

PM7_Electronigativity_ev 11.996

PM7_Back_Donation_Energy_ev -1.32225

PM7_Electrophilicity_ev 13.604085460389488

OPENEYE_Name [(4~{S})-4-azaniumyl-5-methoxy-5-oxo-pentyl]-(diaminomethylene)ammonium

SMILES C(=O)(C(CCC[NH+]=C(N)N)[NH3+])OC

Canonical_SMILES COC(=O)[C@H](CCC[NH]=C(N)N)[NH3+]

InChI 1/C7H16N4O2/c1-13-6(12)5(8)3-2-4-11-7(9)10/h5H,2-4,8H2,1H3,(H4,9,10,11)/p+2/fC7H18N4O2/h8,11H,9-10H2/q+2

InChI_3D 1S/C7H17N4O2/c1-13-6(12)5(8)3-2-4-11-7(9)10/h5,11H,2-4,8-10H2,1H3/p+1/t5-/m0/s1

AuxInfo 1/1/N:3,4,5,6,7,1,2,11,9,10,8,12,13/E:(9,10)/F:m/E:m/rA:31cCCCCCCCN+NNN+OOHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;d2s6;s2;s2;s7;d1;s1s3;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s9;s9;s10;s10;s11;s11;s8;s11;/rC:;2.9641,-3.866,0;0,1.7321,0;1.2321,-1.866,0;.366,-1.366,0;2.0981,-2.366,0;-.5,-.866,0;2.9641,-2.866,0;2.0981,-4.366,0;3.8301,-4.366,0;-1.366,-.366,0;1,0,0;-.5,.866,0;-.433,1.9821,0;.433,1.4821,0;.25,2.1651,0;1.4821,-1.433,0;.9821,-2.299,0;.116,-1.799,0;.616,-.933,0;2.3481,-1.933,0;1.8481,-2.799,0;-.75,-1.299,0;1.6651,-4.116,0;2.0981,-4.866,0;3.8301,-4.866,0;4.2631,-4.116,0;-1.616,-.799,0;-1.116,.067,0;3.3971,-2.616,0;-1.799,-.116,0;

Duplicates ChEBI184062_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184062_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184062_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184062_p7.sdf

Formula	C₇H₁₈N₄O₂
MW	190.24
InChIKey	ZDLDXNCMJBOYJV-DSXYCOPGNA-P
Entry_Date	2023-11-01
Net_Charge	2
Number_Atoms	31
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	30
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	6
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-2.41
logP	-0.5617
PSA	129.83
MR	51.0756
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	271.79208
PM7_Total_Energy_ev	-2423.01642
PM7_Electronic_Energy_ev	-14033.8866
PM7_Dipole_Debye	9.19073
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-17.285
PM7_LUMO_Energy_ev	-6.707
PM7_COSMO_Area_square_ang	242.89
PM7_COSMO_Volue_cubic_ang	244.44
PM7_Electron_Affinity_ev	6.707
PM7_Ionization_Energy_ev	17.285
PM7_Energy_Gap_ev	10.578
PM7_Global_Hardness_ev	5.289
PM7_Global_Softness_ev	0.18907165815844204
PM7_Chemical_Potential_ev	-11.996
PM7_Electronigativity_ev	11.996
PM7_Back_Donation_Energy_ev	-1.32225
PM7_Electrophilicity_ev	13.604085460389488
OPENEYE_Name	[(4~{S})-4-azaniumyl-5-methoxy-5-oxo-pentyl]-(diaminomethylene)ammonium
SMILES	C(=O)(C(CCC[NH+]=C(N)N)[NH3+])OC
Canonical_SMILES	COC(=O)[C@H](CCC[NH]=C(N)N)[NH3+]
InChI	1/C7H16N4O2/c1-13-6(12)5(8)3-2-4-11-7(9)10/h5H,2-4,8H2,1H3,(H4,9,10,11)/p+2/fC7H18N4O2/h8,11H,9-10H2/q+2
InChI_3D	1S/C7H17N4O2/c1-13-6(12)5(8)3-2-4-11-7(9)10/h5,11H,2-4,8-10H2,1H3/p+1/t5-/m0/s1
AuxInfo	1/1/N:3,4,5,6,7,1,2,11,9,10,8,12,13/E:(9,10)/F:m/E:m/rA:31cCCCCCCCN+NNN+OOHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;d2s6;s2;s2;s7;d1;s1s3;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s9;s9;s10;s10;s11;s11;s8;s11;/rC:;2.9641,-3.866,0;0,1.7321,0;1.2321,-1.866,0;.366,-1.366,0;2.0981,-2.366,0;-.5,-.866,0;2.9641,-2.866,0;2.0981,-4.366,0;3.8301,-4.366,0;-1.366,-.366,0;1,0,0;-.5,.866,0;-.433,1.9821,0;.433,1.4821,0;.25,2.1651,0;1.4821,-1.433,0;.9821,-2.299,0;.116,-1.799,0;.616,-.933,0;2.3481,-1.933,0;1.8481,-2.799,0;-.75,-1.299,0;1.6651,-4.116,0;2.0981,-4.866,0;3.8301,-4.866,0;4.2631,-4.116,0;-1.616,-.799,0;-1.116,.067,0;3.3971,-2.616,0;-1.799,-.116,0;
Duplicates	ChEBI184062_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184062_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184062_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184062_p7.sdf