CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2600 (686)

Formula C₃H₆N₂O₃

MW 118.09

InChIKey ICYIIEFSHYSYRV-VVICWVDFNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 14

Number_Heavy_Atoms 8

Number_Rings 0

Number_Bonds 13

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.63

logP 0.5123

PSA 81.42

MR 24.3071

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -124.82323

PM7_Total_Energy_ev -1708.34768

PM7_Electronic_Energy_ev -6745.11621

PM7_Dipole_Debye 5.7521

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.719

PM7_LUMO_Energy_ev 0.313

PM7_COSMO_Area_square_ang 144.34

PM7_COSMO_Volue_cubic_ang 129.79

PM7_Electron_Affinity_ev -0.313

PM7_Ionization_Energy_ev 10.719

PM7_Energy_Gap_ev 11.032

PM7_Global_Hardness_ev 5.516

PM7_Global_Softness_ev 0.18129079042784627

PM7_Chemical_Potential_ev -5.203

PM7_Electronigativity_ev 5.203

PM7_Back_Donation_Energy_ev -1.379

PM7_Electrophilicity_ev 2.4538804387237128

OPENEYE_Name methyl ~{N}-carbamoylcarbamate

SMILES C(=O)(N)NC(=O)OC

Canonical_SMILES COC(=O)NC(=O)N

InChI 1/C3H6N2O3/c1-8-3(7)5-2(4)6/h1H3,(H3,4,5,6,7)/f/h5H,4H2

InChI_3D 1S/C3H6N2O3/c1-8-3(7)5-2(4)6/h1H3,(H3,4,5,6,7)

AuxInfo 1/1/N:3,1,2,4,5,6,7,8/F:m/rA:14nCCCNNOOOHHHHHH/rB:;;s1;s1s2;d1;d2;s2s3;s3;s3;s3;s4;s4;s5;/rC:;-1.5,.866,0;-3,0,0;-.5,-.866,0;-.5,.866,0;1,0,0;-2,1.7321,0;-2,0,0;-3,-.5,0;-3,.5,0;-3.5,0,0;-.25,-1.299,0;-1,-.866,0;-.25,1.299,0;

Duplicates ChEBI2600

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2600.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2600.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2600.sdf

Formula	C₃H₆N₂O₃
MW	118.09
InChIKey	ICYIIEFSHYSYRV-VVICWVDFNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	14
Number_Heavy_Atoms	8
Number_Rings	0
Number_Bonds	13
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.63
logP	0.5123
PSA	81.42
MR	24.3071
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-124.82323
PM7_Total_Energy_ev	-1708.34768
PM7_Electronic_Energy_ev	-6745.11621
PM7_Dipole_Debye	5.7521
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.719
PM7_LUMO_Energy_ev	0.313
PM7_COSMO_Area_square_ang	144.34
PM7_COSMO_Volue_cubic_ang	129.79
PM7_Electron_Affinity_ev	-0.313
PM7_Ionization_Energy_ev	10.719
PM7_Energy_Gap_ev	11.032
PM7_Global_Hardness_ev	5.516
PM7_Global_Softness_ev	0.18129079042784627
PM7_Chemical_Potential_ev	-5.203
PM7_Electronigativity_ev	5.203
PM7_Back_Donation_Energy_ev	-1.379
PM7_Electrophilicity_ev	2.4538804387237128
OPENEYE_Name	methyl ~{N}-carbamoylcarbamate
SMILES	C(=O)(N)NC(=O)OC
Canonical_SMILES	COC(=O)NC(=O)N
InChI	1/C3H6N2O3/c1-8-3(7)5-2(4)6/h1H3,(H3,4,5,6,7)/f/h5H,4H2
InChI_3D	1S/C3H6N2O3/c1-8-3(7)5-2(4)6/h1H3,(H3,4,5,6,7)
AuxInfo	1/1/N:3,1,2,4,5,6,7,8/F:m/rA:14nCCCNNOOOHHHHHH/rB:;;s1;s1s2;d1;d2;s2s3;s3;s3;s3;s4;s4;s5;/rC:;-1.5,.866,0;-3,0,0;-.5,-.866,0;-.5,.866,0;1,0,0;-2,1.7321,0;-2,0,0;-3,-.5,0;-3,.5,0;-3.5,0,0;-.25,-1.299,0;-1,-.866,0;-.25,1.299,0;
Duplicates	ChEBI2600
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2600.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2600.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2600.sdf