CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9889 (4525)

Formula C₂H₄N₂O₃

MW 104.07

InChIKey AVWRKZWQTYIKIY-VXTKBKAWNA-N

Entry_Date 2023-11-01

Net_Charge 0

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 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -1.03

logP 0.4239

PSA 92.42

MR 19.9869

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -123.27885

PM7_Total_Energy_ev -1558.53655

PM7_Electronic_Energy_ev -5533.74669

PM7_Dipole_Debye 7.84154

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.927

PM7_LUMO_Energy_ev 0.343

PM7_COSMO_Area_square_ang 123.91

PM7_COSMO_Volue_cubic_ang 108.02

PM7_Electron_Affinity_ev -0.343

PM7_Ionization_Energy_ev 10.927

PM7_Energy_Gap_ev 11.27

PM7_Global_Hardness_ev 5.635

PM7_Global_Softness_ev 0.1774622892635315

PM7_Chemical_Potential_ev -5.292

PM7_Electronigativity_ev 5.292

PM7_Back_Donation_Energy_ev -1.40875

PM7_Electrophilicity_ev 2.4849391304347828

OPENEYE_Name carbamoylcarbamic acid

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)/f/h4,6H,3H2

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

AuxInfo 1/1/N:1,2,3,4,5,6,7/E:(6,7)/F:1,2,3,4,5,7,6/rA:11nCCNNOOOHHHH/rB:;s1;s1s2;d1;d2;s2;s3;s3;s4;s7;/rC:;0,1.7321,0;-.5,-.866,0;-.5,.866,0;1,0,0;1,1.7321,0;-.5,2.5981,0;-.25,-1.299,0;-1,-.866,0;-1,.866,0;-.25,3.0311,0;

Duplicates ChEBI9889

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9889.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9889.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9889.sdf

Formula	C₂H₄N₂O₃
MW	104.07
InChIKey	AVWRKZWQTYIKIY-VXTKBKAWNA-N
Entry_Date	2023-11-01
Net_Charge	0
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	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-1.03
logP	0.4239
PSA	92.42
MR	19.9869
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-123.27885
PM7_Total_Energy_ev	-1558.53655
PM7_Electronic_Energy_ev	-5533.74669
PM7_Dipole_Debye	7.84154
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.927
PM7_LUMO_Energy_ev	0.343
PM7_COSMO_Area_square_ang	123.91
PM7_COSMO_Volue_cubic_ang	108.02
PM7_Electron_Affinity_ev	-0.343
PM7_Ionization_Energy_ev	10.927
PM7_Energy_Gap_ev	11.27
PM7_Global_Hardness_ev	5.635
PM7_Global_Softness_ev	0.1774622892635315
PM7_Chemical_Potential_ev	-5.292
PM7_Electronigativity_ev	5.292
PM7_Back_Donation_Energy_ev	-1.40875
PM7_Electrophilicity_ev	2.4849391304347828
OPENEYE_Name	carbamoylcarbamic acid
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)/f/h4,6H,3H2
InChI_3D	1S/C2H4N2O3/c3-1(5)4-2(6)7/h(H,6,7)(H3,3,4,5)
AuxInfo	1/1/N:1,2,3,4,5,6,7/E:(6,7)/F:1,2,3,4,5,7,6/rA:11nCCNNOOOHHHH/rB:;s1;s1s2;d1;d2;s2;s3;s3;s4;s7;/rC:;0,1.7321,0;-.5,-.866,0;-.5,.866,0;1,0,0;1,1.7321,0;-.5,2.5981,0;-.25,-1.299,0;-1,-.866,0;-1,.866,0;-.25,3.0311,0;
Duplicates	ChEBI9889
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9889.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9889.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9889.sdf