CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02002_p0_t1 (2250)

Formula C₃H₆N₂O

MW 86.09

InChIKey KFXPTGZFURSNMB-GLFQYTTQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 12

Number_Heavy_Atoms 6

Number_Rings 0

Number_Bonds 11

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -1.1

logP 0.3114

PSA 66.94

MR 23.0331

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -26.54158

PM7_Total_Energy_ev -1117.05655

PM7_Electronic_Energy_ev -4069.99652

PM7_Dipole_Debye 4.97691

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.62

PM7_LUMO_Energy_ev -0.312

PM7_COSMO_Area_square_ang 121.67

PM7_COSMO_Volue_cubic_ang 109.02

PM7_Electron_Affinity_ev 0.312

PM7_Ionization_Energy_ev 10.62

PM7_Energy_Gap_ev 10.308

PM7_Global_Hardness_ev 5.154

PM7_Global_Softness_ev 0.19402405898331393

PM7_Chemical_Potential_ev -5.466

PM7_Electronigativity_ev 5.466

PM7_Back_Donation_Energy_ev -1.2885

PM7_Electrophilicity_ev 2.8984435389988357

OPENEYE_Name 2-iminopropanamide

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

Canonical_SMILES CC(=N)C(=O)N

InChI 1/C3H6N2O/c1-2(4)3(5)6/h4H,1H3,(H2,5,6)/f/h5H2

InChI_3D 1S/C3H6N2O/c1-2(4)3(5)6/h4H,1H3,(H2,5,6)/b4-2-

AuxInfo 1/1/N:3,1,2,4,5,6/F:m/rA:12nCCCNNOHHHHHH/rB:s1;s1;w1;s2;d2;s3;s3;s3;s4;s5;s5;/rC:;-.5,-.866,0;-.5,.866,0;1,0,0;0,-1.7321,0;-1.5,-.866,0;-.933,.616,0;-.75,1.299,0;-.067,1.116,0;1.25,.433,0;.5,-1.7321,0;-.25,-2.1651,0;

Duplicates DB02002_p0_t1;DB02002_p7_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02002_p0_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02002_p0_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02002_p0_t1.sdf

Formula	C₃H₆N₂O
MW	86.09
InChIKey	KFXPTGZFURSNMB-GLFQYTTQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	12
Number_Heavy_Atoms	6
Number_Rings	0
Number_Bonds	11
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-1.1
logP	0.3114
PSA	66.94
MR	23.0331
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-26.54158
PM7_Total_Energy_ev	-1117.05655
PM7_Electronic_Energy_ev	-4069.99652
PM7_Dipole_Debye	4.97691
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.62
PM7_LUMO_Energy_ev	-0.312
PM7_COSMO_Area_square_ang	121.67
PM7_COSMO_Volue_cubic_ang	109.02
PM7_Electron_Affinity_ev	0.312
PM7_Ionization_Energy_ev	10.62
PM7_Energy_Gap_ev	10.308
PM7_Global_Hardness_ev	5.154
PM7_Global_Softness_ev	0.19402405898331393
PM7_Chemical_Potential_ev	-5.466
PM7_Electronigativity_ev	5.466
PM7_Back_Donation_Energy_ev	-1.2885
PM7_Electrophilicity_ev	2.8984435389988357
OPENEYE_Name	2-iminopropanamide
SMILES	C(=N)(C(=O)N)C
Canonical_SMILES	CC(=N)C(=O)N
InChI	1/C3H6N2O/c1-2(4)3(5)6/h4H,1H3,(H2,5,6)/f/h5H2
InChI_3D	1S/C3H6N2O/c1-2(4)3(5)6/h4H,1H3,(H2,5,6)/b4-2-
AuxInfo	1/1/N:3,1,2,4,5,6/F:m/rA:12nCCCNNOHHHHHH/rB:s1;s1;w1;s2;d2;s3;s3;s3;s4;s5;s5;/rC:;-.5,-.866,0;-.5,.866,0;1,0,0;0,-1.7321,0;-1.5,-.866,0;-.933,.616,0;-.75,1.299,0;-.067,1.116,0;1.25,.433,0;.5,-1.7321,0;-.25,-2.1651,0;
Duplicates	DB02002_p0_t1;DB02002_p7_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02002_p0_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02002_p0_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02002_p0_t1.sdf