CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183187_p7 (98045)

Formula C₄H₁₁N₄O₂

MW 147.16

InChIKey YIKFZYLCEQFNSC-VQPFTJKZNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 21

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 20

Rotat_Bonds 4

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -2.36

logP 0.3819

PSA 128.21

MR 35.3969

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 92.31224

PM7_Total_Energy_ev -1968.1194

PM7_Electronic_Energy_ev -9745.63577

PM7_Dipole_Debye 4.02328

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.957

PM7_LUMO_Energy_ev -4.453

PM7_COSMO_Area_square_ang 175.92

PM7_COSMO_Volue_cubic_ang 171.62

PM7_Electron_Affinity_ev 4.453

PM7_Ionization_Energy_ev 13.957

PM7_Energy_Gap_ev 9.504

PM7_Global_Hardness_ev 4.752

PM7_Global_Softness_ev 0.21043771043771045

PM7_Chemical_Potential_ev -9.205

PM7_Electronigativity_ev 9.205

PM7_Back_Donation_Energy_ev -1.188

PM7_Electrophilicity_ev 8.91540667087542

OPENEYE_Name (3-amino-3-oxo-propoxy)-(diaminomethylene)ammonium

SMILES C(=O)(CCO[NH+]=C(N)N)N

Canonical_SMILES NC(=O)CCO[NH]=C(N)N

InChI 1/C4H10N4O2/c5-3(9)1-2-10-8-4(6)7/h1-2H2,(H2,5,9)(H4,6,7,8)/p+1/fC4H11N4O2/h8H,5-7H2/q+1

InChI_3D 1S/C4H11N4O2/c5-3(9)1-2-10-8-4(6)7/h8H,1-2,6-7H2,(H2,5,9)

AuxInfo 1/1/N:3,4,1,2,6,7,8,5,9,10/E:(6,7)/F:m/E:m/rA:21nCCCCN+NNNOOHHHHHHHHHHH/rB:;s1;s3;d2;s1;s2;s2;d1;s4s5;s3;s3;s4;s4;s6;s6;s7;s7;s8;s8;s5;/rC:;-1.5,-4.3301,0;-.5,-.866,0;-1,-1.7321,0;-1,-3.4641,0;-.5,.866,0;-1,-5.1962,0;-2.5,-4.3301,0;1,0,0;-1.5,-2.5981,0;-.933,-.616,0;-.067,-1.116,0;-1.433,-1.4821,0;-.567,-1.9821,0;-.25,1.299,0;-1,.866,0;-.5,-5.1962,0;-1.25,-5.6292,0;-2.75,-4.7631,0;-2.75,-3.8971,0;-.5,-3.4641,0;

Duplicates ChEBI183187_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183187_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183187_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183187_p7.sdf

Formula	C₄H₁₁N₄O₂
MW	147.16
InChIKey	YIKFZYLCEQFNSC-VQPFTJKZNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	21
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	20
Rotat_Bonds	4
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-2.36
logP	0.3819
PSA	128.21
MR	35.3969
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	92.31224
PM7_Total_Energy_ev	-1968.1194
PM7_Electronic_Energy_ev	-9745.63577
PM7_Dipole_Debye	4.02328
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.957
PM7_LUMO_Energy_ev	-4.453
PM7_COSMO_Area_square_ang	175.92
PM7_COSMO_Volue_cubic_ang	171.62
PM7_Electron_Affinity_ev	4.453
PM7_Ionization_Energy_ev	13.957
PM7_Energy_Gap_ev	9.504
PM7_Global_Hardness_ev	4.752
PM7_Global_Softness_ev	0.21043771043771045
PM7_Chemical_Potential_ev	-9.205
PM7_Electronigativity_ev	9.205
PM7_Back_Donation_Energy_ev	-1.188
PM7_Electrophilicity_ev	8.91540667087542
OPENEYE_Name	(3-amino-3-oxo-propoxy)-(diaminomethylene)ammonium
SMILES	C(=O)(CCO[NH+]=C(N)N)N
Canonical_SMILES	NC(=O)CCO[NH]=C(N)N
InChI	1/C4H10N4O2/c5-3(9)1-2-10-8-4(6)7/h1-2H2,(H2,5,9)(H4,6,7,8)/p+1/fC4H11N4O2/h8H,5-7H2/q+1
InChI_3D	1S/C4H11N4O2/c5-3(9)1-2-10-8-4(6)7/h8H,1-2,6-7H2,(H2,5,9)
AuxInfo	1/1/N:3,4,1,2,6,7,8,5,9,10/E:(6,7)/F:m/E:m/rA:21nCCCCN+NNNOOHHHHHHHHHHH/rB:;s1;s3;d2;s1;s2;s2;d1;s4s5;s3;s3;s4;s4;s6;s6;s7;s7;s8;s8;s5;/rC:;-1.5,-4.3301,0;-.5,-.866,0;-1,-1.7321,0;-1,-3.4641,0;-.5,.866,0;-1,-5.1962,0;-2.5,-4.3301,0;1,0,0;-1.5,-2.5981,0;-.933,-.616,0;-.067,-1.116,0;-1.433,-1.4821,0;-.567,-1.9821,0;-.25,1.299,0;-1,.866,0;-.5,-5.1962,0;-1.25,-5.6292,0;-2.75,-4.7631,0;-2.75,-3.8971,0;-.5,-3.4641,0;
Duplicates	ChEBI183187_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183187_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183187_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183187_p7.sdf