CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183187_p0 (98044)

Formula C₄H₁₀N₄O₂

MW 146.15

InChIKey YIKFZYLCEQFNSC-YEHOHHRZNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 19

Rotat_Bonds 4

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -2.36

logP 0.1677

PSA 116.72

MR 34.4342

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -37.94736

PM7_Total_Energy_ev -1960.55573

PM7_Electronic_Energy_ev -9178.25443

PM7_Dipole_Debye 3.6157

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.313

PM7_LUMO_Energy_ev 1.392

PM7_COSMO_Area_square_ang 182.18

PM7_COSMO_Volue_cubic_ang 171.87

PM7_Electron_Affinity_ev -1.392

PM7_Ionization_Energy_ev 8.313

PM7_Energy_Gap_ev 9.705

PM7_Global_Hardness_ev 4.8525

PM7_Global_Softness_ev 0.20607934054611024

PM7_Chemical_Potential_ev -3.4605

PM7_Electronigativity_ev 3.4605

PM7_Back_Donation_Energy_ev -1.213125

PM7_Electrophilicity_ev 1.233906259659969

OPENEYE_Name 3-guanidinooxypropanamide

SMILES C(=O)(CCON=C(N)N)N

Canonical_SMILES NC(=O)CCON=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)/f/h5-7H2

InChI_3D 1S/C4H10N4O2/c5-3(9)1-2-10-8-4(6)7/h1-2H2,(H2,5,9)(H4,6,7,8)

AuxInfo 1/1/N:3,4,1,2,6,7,8,5,9,10/E:(6,7)/F:m/E:m/rA:20nCCCCNNNNOOHHHHHHHHHH/rB:;s1;s3;d2;s1;s2;s2;d1;s4s5;s3;s3;s4;s4;s6;s6;s7;s7;s8;s8;/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;

Duplicates ChEBI183187_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183187_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183187_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183187_p0.sdf

Formula	C₄H₁₀N₄O₂
MW	146.15
InChIKey	YIKFZYLCEQFNSC-YEHOHHRZNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	19
Rotat_Bonds	4
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-2.36
logP	0.1677
PSA	116.72
MR	34.4342
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-37.94736
PM7_Total_Energy_ev	-1960.55573
PM7_Electronic_Energy_ev	-9178.25443
PM7_Dipole_Debye	3.6157
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.313
PM7_LUMO_Energy_ev	1.392
PM7_COSMO_Area_square_ang	182.18
PM7_COSMO_Volue_cubic_ang	171.87
PM7_Electron_Affinity_ev	-1.392
PM7_Ionization_Energy_ev	8.313
PM7_Energy_Gap_ev	9.705
PM7_Global_Hardness_ev	4.8525
PM7_Global_Softness_ev	0.20607934054611024
PM7_Chemical_Potential_ev	-3.4605
PM7_Electronigativity_ev	3.4605
PM7_Back_Donation_Energy_ev	-1.213125
PM7_Electrophilicity_ev	1.233906259659969
OPENEYE_Name	3-guanidinooxypropanamide
SMILES	C(=O)(CCON=C(N)N)N
Canonical_SMILES	NC(=O)CCON=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)/f/h5-7H2
InChI_3D	1S/C4H10N4O2/c5-3(9)1-2-10-8-4(6)7/h1-2H2,(H2,5,9)(H4,6,7,8)
AuxInfo	1/1/N:3,4,1,2,6,7,8,5,9,10/E:(6,7)/F:m/E:m/rA:20nCCCCNNNNOOHHHHHHHHHH/rB:;s1;s3;d2;s1;s2;s2;d1;s4s5;s3;s3;s4;s4;s6;s6;s7;s7;s8;s8;/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;
Duplicates	ChEBI183187_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183187_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183187_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183187_p0.sdf