CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI48537 (14043)

Formula C₃H₆N₂O₂

MW 102.09

InChIKey WRIRWRKPLXCTFD-ZSOSKALJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 13

Number_Heavy_Atoms 7

Number_Rings 0

Number_Bonds 12

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -1.63

logP -0.2523

PSA 86.18

MR 22.3498

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -96.19091

PM7_Total_Energy_ev -1413.59734

PM7_Electronic_Energy_ev -5337.68177

PM7_Dipole_Debye 1.52676

PM7_Point_Group C2

PM7_HOMO_Energy_ev -10.609

PM7_LUMO_Energy_ev 0.655

PM7_COSMO_Area_square_ang 132

PM7_COSMO_Volue_cubic_ang 120.99

PM7_Electron_Affinity_ev -0.655

PM7_Ionization_Energy_ev 10.609

PM7_Energy_Gap_ev 11.264

PM7_Global_Hardness_ev 5.632

PM7_Global_Softness_ev 0.17755681818181818

PM7_Chemical_Potential_ev -4.977

PM7_Electronigativity_ev 4.977

PM7_Back_Donation_Energy_ev -1.408

PM7_Electrophilicity_ev 2.199088156960227

OPENEYE_Name propanediamide

SMILES C(=O)(CC(=O)N)N

Canonical_SMILES NC(=O)CC(=O)N

InChI 1/C3H6N2O2/c4-2(6)1-3(5)7/h1H2,(H2,4,6)(H2,5,7)/f/h4-5H2

InChI_3D 1S/C3H6N2O2/c4-2(6)1-3(5)7/h1H2,(H2,4,6)(H2,5,7)

AuxInfo 1/1/N:3,1,2,4,5,6,7/E:(2,3)(4,5)(6,7)/gE:(1,2)/F:m/E:m/rA:13nCCCNNOOHHHHHH/rB:;s1s2;s1;s2;d1;d2;s3;s3;s4;s4;s5;s5;/rC:;-1,-1.7321,0;-.5,-.866,0;-.5,.866,0;-.5,-2.5981,0;1,0,0;-2,-1.7321,0;-.067,-1.116,0;-.933,-.616,0;-.25,1.299,0;-1,.866,0;0,-2.5981,0;-.75,-3.0311,0;

Duplicates ChEBI48537

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48537.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48537.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48537.sdf

Formula	C₃H₆N₂O₂
MW	102.09
InChIKey	WRIRWRKPLXCTFD-ZSOSKALJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	13
Number_Heavy_Atoms	7
Number_Rings	0
Number_Bonds	12
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-1.63
logP	-0.2523
PSA	86.18
MR	22.3498
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-96.19091
PM7_Total_Energy_ev	-1413.59734
PM7_Electronic_Energy_ev	-5337.68177
PM7_Dipole_Debye	1.52676
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-10.609
PM7_LUMO_Energy_ev	0.655
PM7_COSMO_Area_square_ang	132
PM7_COSMO_Volue_cubic_ang	120.99
PM7_Electron_Affinity_ev	-0.655
PM7_Ionization_Energy_ev	10.609
PM7_Energy_Gap_ev	11.264
PM7_Global_Hardness_ev	5.632
PM7_Global_Softness_ev	0.17755681818181818
PM7_Chemical_Potential_ev	-4.977
PM7_Electronigativity_ev	4.977
PM7_Back_Donation_Energy_ev	-1.408
PM7_Electrophilicity_ev	2.199088156960227
OPENEYE_Name	propanediamide
SMILES	C(=O)(CC(=O)N)N
Canonical_SMILES	NC(=O)CC(=O)N
InChI	1/C3H6N2O2/c4-2(6)1-3(5)7/h1H2,(H2,4,6)(H2,5,7)/f/h4-5H2
InChI_3D	1S/C3H6N2O2/c4-2(6)1-3(5)7/h1H2,(H2,4,6)(H2,5,7)
AuxInfo	1/1/N:3,1,2,4,5,6,7/E:(2,3)(4,5)(6,7)/gE:(1,2)/F:m/E:m/rA:13nCCCNNOOHHHHHH/rB:;s1s2;s1;s2;d1;d2;s3;s3;s4;s4;s5;s5;/rC:;-1,-1.7321,0;-.5,-.866,0;-.5,.866,0;-.5,-2.5981,0;1,0,0;-2,-1.7321,0;-.067,-1.116,0;-.933,-.616,0;-.25,1.299,0;-1,.866,0;0,-2.5981,0;-.75,-3.0311,0;
Duplicates	ChEBI48537
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48537.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48537.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48537.sdf