CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16282_s0_p7 (5523)

Formula C₃H₇N₃O₃

MW 133.11

InChIKey VTFWFHCECSOPSX-WQGWMXMZNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 17

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 16

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 6

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -4.44

logP -1.6015

PSA 120.06

MR 28.37

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -109.70623

PM7_Total_Energy_ev -1907.52618

PM7_Electronic_Energy_ev -8204.96369

PM7_Dipole_Debye 8.35651

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.792

PM7_LUMO_Energy_ev 0.322

PM7_COSMO_Area_square_ang 151.7

PM7_COSMO_Volue_cubic_ang 142.9

PM7_Electron_Affinity_ev -0.322

PM7_Ionization_Energy_ev 9.792

PM7_Energy_Gap_ev 10.114

PM7_Global_Hardness_ev 5.057

PM7_Global_Softness_ev 0.19774569903104608

PM7_Chemical_Potential_ev -4.735

PM7_Electronigativity_ev 4.735

PM7_Back_Donation_Energy_ev -1.26425

PM7_Electrophilicity_ev 2.2167515325291673

OPENEYE_Name (2~{S})-2-azaniumyl-2-ureido-acetate

SMILES C(=O)(C([NH3+])NC(=O)N)[O-]

Canonical_SMILES NC(=O)N[C@@H](C(=O)O)[NH3+]

InChI 1/C3H7N3O3/c4-1(2(7)8)6-3(5)9/h1H,4H2,(H,7,8)(H3,5,6,9)/f/h4,6H,5H2

InChI_3D 1S/C3H7N3O3/c4-1(2(7)8)6-3(5)9/h1H,4H2,(H,7,8)(H3,5,6,9)/p+1/t1-/m0/s1

AuxInfo 1/1/N:3,1,2,5,4,6,7,9,8/E:(7,8)/F:m/E:m/rA:16cCCCNN+NOOO-HHHHHHH/rB:;s1;s2;s3;s2s3;d1;d2;s1;s3;s4;s4;s5;s5;s6;s5;/rC:;-2.2321,-.866,0;-.5,-.866,0;-3.0981,-.366,0;.366,-1.366,0;-1.366,-.366,0;1,0,0;-2.2321,-1.866,0;-.5,.866,0;-.75,-1.299,0;-3.5311,-.616,0;-3.0981,.134,0;.116,-1.799,0;.616,-.933,0;-1.366,.134,0;.799,-1.616,0;

Duplicates ChEBI16282_s0_p7;ChEBI57714_s0;ChEBI59945_p7;ChEBI59947

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16282_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16282_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16282_s0_p7.sdf

Formula	C₃H₇N₃O₃
MW	133.11
InChIKey	VTFWFHCECSOPSX-WQGWMXMZNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	17
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	16
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	6
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-4.44
logP	-1.6015
PSA	120.06
MR	28.37
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-109.70623
PM7_Total_Energy_ev	-1907.52618
PM7_Electronic_Energy_ev	-8204.96369
PM7_Dipole_Debye	8.35651
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.792
PM7_LUMO_Energy_ev	0.322
PM7_COSMO_Area_square_ang	151.7
PM7_COSMO_Volue_cubic_ang	142.9
PM7_Electron_Affinity_ev	-0.322
PM7_Ionization_Energy_ev	9.792
PM7_Energy_Gap_ev	10.114
PM7_Global_Hardness_ev	5.057
PM7_Global_Softness_ev	0.19774569903104608
PM7_Chemical_Potential_ev	-4.735
PM7_Electronigativity_ev	4.735
PM7_Back_Donation_Energy_ev	-1.26425
PM7_Electrophilicity_ev	2.2167515325291673
OPENEYE_Name	(2~{S})-2-azaniumyl-2-ureido-acetate
SMILES	C(=O)(C([NH3+])NC(=O)N)[O-]
Canonical_SMILES	NC(=O)N[C@@H](C(=O)O)[NH3+]
InChI	1/C3H7N3O3/c4-1(2(7)8)6-3(5)9/h1H,4H2,(H,7,8)(H3,5,6,9)/f/h4,6H,5H2
InChI_3D	1S/C3H7N3O3/c4-1(2(7)8)6-3(5)9/h1H,4H2,(H,7,8)(H3,5,6,9)/p+1/t1-/m0/s1
AuxInfo	1/1/N:3,1,2,5,4,6,7,9,8/E:(7,8)/F:m/E:m/rA:16cCCCNN+NOOO-HHHHHHH/rB:;s1;s2;s3;s2s3;d1;d2;s1;s3;s4;s4;s5;s5;s6;s5;/rC:;-2.2321,-.866,0;-.5,-.866,0;-3.0981,-.366,0;.366,-1.366,0;-1.366,-.366,0;1,0,0;-2.2321,-1.866,0;-.5,.866,0;-.75,-1.299,0;-3.5311,-.616,0;-3.0981,.134,0;.116,-1.799,0;.616,-.933,0;-1.366,.134,0;.799,-1.616,0;
Duplicates	ChEBI16282_s0_p7;ChEBI57714_s0;ChEBI59945_p7;ChEBI59947
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16282_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16282_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16282_s0_p7.sdf