CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15832 (5208)

Formula C₂H₃N₂O₃

MW 103.06

InChIKey AVWRKZWQTYIKIY-KABHEIDBNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 11

Number_Heavy_Atoms 7

Number_Rings 0

Number_Bonds 10

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.66

logP 0.4239

PSA 92.42

MR 19.9869

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -157.95303

PM7_Total_Energy_ev -1546.71527

PM7_Electronic_Energy_ev -5364.38596

PM7_Dipole_Debye 9.54382

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -4.964

PM7_LUMO_Energy_ev 5.343

PM7_COSMO_Area_square_ang 120.37

PM7_COSMO_Volue_cubic_ang 104.67

PM7_Electron_Affinity_ev -5.343

PM7_Ionization_Energy_ev 4.964

PM7_Energy_Gap_ev 10.307

PM7_Global_Hardness_ev 5.1535

PM7_Global_Softness_ev 0.19404288347724846

PM7_Chemical_Potential_ev 0.1895

PM7_Electronigativity_ev -0.1895

PM7_Back_Donation_Energy_ev -1.288375

PM7_Electrophilicity_ev 0.003484064228194431

OPENEYE_Name ~{N}-carbamoylcarbamate

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

Canonical_SMILES NC(=O)NC(=O)O

InChI 1/C2H4N2O3/c3-1(5)4-2(6)7/h(H,6,7)(H3,3,4,5)/p-1/fC2H3N2O3/h4H,3H2/q-1

InChI_3D 1S/C2H4N2O3/c3-1(5)4-2(6)7/h(H,6,7)(H3,3,4,5)

AuxInfo 1/1/N:1,2,3,4,6,5,7/E:(6,7)/F:m/E:m/rA:10nCCNNO-OOHHH/rB:;s1;s1s2;s2;d1;d2;s3;s3;s4;/rC:;0,1.7321,0;-.5,-.866,0;-.5,.866,0;-.5,2.5981,0;1,0,0;1,1.7321,0;-.25,-1.299,0;-1,-.866,0;-1,.866,0;

Duplicates ChEBI15832

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15832.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15832.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15832.sdf

Formula	C₂H₃N₂O₃
MW	103.06
InChIKey	AVWRKZWQTYIKIY-KABHEIDBNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	11
Number_Heavy_Atoms	7
Number_Rings	0
Number_Bonds	10
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.66
logP	0.4239
PSA	92.42
MR	19.9869
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-157.95303
PM7_Total_Energy_ev	-1546.71527
PM7_Electronic_Energy_ev	-5364.38596
PM7_Dipole_Debye	9.54382
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-4.964
PM7_LUMO_Energy_ev	5.343
PM7_COSMO_Area_square_ang	120.37
PM7_COSMO_Volue_cubic_ang	104.67
PM7_Electron_Affinity_ev	-5.343
PM7_Ionization_Energy_ev	4.964
PM7_Energy_Gap_ev	10.307
PM7_Global_Hardness_ev	5.1535
PM7_Global_Softness_ev	0.19404288347724846
PM7_Chemical_Potential_ev	0.1895
PM7_Electronigativity_ev	-0.1895
PM7_Back_Donation_Energy_ev	-1.288375
PM7_Electrophilicity_ev	0.003484064228194431
OPENEYE_Name	~{N}-carbamoylcarbamate
SMILES	C(=O)(N)NC(=O)[O-]
Canonical_SMILES	NC(=O)NC(=O)O
InChI	1/C2H4N2O3/c3-1(5)4-2(6)7/h(H,6,7)(H3,3,4,5)/p-1/fC2H3N2O3/h4H,3H2/q-1
InChI_3D	1S/C2H4N2O3/c3-1(5)4-2(6)7/h(H,6,7)(H3,3,4,5)
AuxInfo	1/1/N:1,2,3,4,6,5,7/E:(6,7)/F:m/E:m/rA:10nCCNNO-OOHHH/rB:;s1;s1s2;s2;d1;d2;s3;s3;s4;/rC:;0,1.7321,0;-.5,-.866,0;-.5,.866,0;-.5,2.5981,0;1,0,0;1,1.7321,0;-.25,-1.299,0;-1,-.866,0;-1,.866,0;
Duplicates	ChEBI15832
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15832.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15832.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15832.sdf