CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02002_p0_t0 (2249)

Formula C₃H₆N₂O

MW 86.09

InChIKey IUMRWGYGZHKZKF-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 2

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.99

logP 0.3447

PSA 69.11

MR 21.6758

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -25.71171

PM7_Total_Energy_ev -1117.03646

PM7_Electronic_Energy_ev -4086.17809

PM7_Dipole_Debye 4.5649

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.036

PM7_LUMO_Energy_ev 0.293

PM7_COSMO_Area_square_ang 121.31

PM7_COSMO_Volue_cubic_ang 108.29

PM7_Electron_Affinity_ev -0.293

PM7_Ionization_Energy_ev 9.036

PM7_Energy_Gap_ev 9.329

PM7_Global_Hardness_ev 4.6645

PM7_Global_Softness_ev 0.21438525029477973

PM7_Chemical_Potential_ev -4.3715

PM7_Electronigativity_ev 4.3715

PM7_Back_Donation_Energy_ev -1.166125

PM7_Electrophilicity_ev 2.048452379676278

OPENEYE_Name 2-aminoprop-2-enamide

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

Canonical_SMILES NC(=O)C(=C)N

InChI 1/C3H6N2O/c1-2(4)3(5)6/h1,4H2,(H2,5,6)/f/h5H2

InChI_3D 1S/C3H6N2O/c1-2(4)3(5)6/h1,4H2,(H2,5,6)

AuxInfo 1/1/N:1,2,3,4,5,6/F:m/rA:12nCCCNNOHHHHHH/rB:d1;s2;s2;s3;d3;s1;s1;s4;s4;s5;s5;/rC:;1,0,0;1.5,.866,0;1.5,-.866,0;1,1.7321,0;2.5,.866,0;-.25,-.433,0;-.25,.433,0;2,-.866,0;1.25,-1.299,0;.5,1.7321,0;1.25,2.1651,0;

Duplicates DB02002_p0_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02002_p0_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02002_p0_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02002_p0_t0.sdf

Formula	C₃H₆N₂O
MW	86.09
InChIKey	IUMRWGYGZHKZKF-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	2
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.99
logP	0.3447
PSA	69.11
MR	21.6758
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-25.71171
PM7_Total_Energy_ev	-1117.03646
PM7_Electronic_Energy_ev	-4086.17809
PM7_Dipole_Debye	4.5649
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.036
PM7_LUMO_Energy_ev	0.293
PM7_COSMO_Area_square_ang	121.31
PM7_COSMO_Volue_cubic_ang	108.29
PM7_Electron_Affinity_ev	-0.293
PM7_Ionization_Energy_ev	9.036
PM7_Energy_Gap_ev	9.329
PM7_Global_Hardness_ev	4.6645
PM7_Global_Softness_ev	0.21438525029477973
PM7_Chemical_Potential_ev	-4.3715
PM7_Electronigativity_ev	4.3715
PM7_Back_Donation_Energy_ev	-1.166125
PM7_Electrophilicity_ev	2.048452379676278
OPENEYE_Name	2-aminoprop-2-enamide
SMILES	C=C(C(=O)N)N
Canonical_SMILES	NC(=O)C(=C)N
InChI	1/C3H6N2O/c1-2(4)3(5)6/h1,4H2,(H2,5,6)/f/h5H2
InChI_3D	1S/C3H6N2O/c1-2(4)3(5)6/h1,4H2,(H2,5,6)
AuxInfo	1/1/N:1,2,3,4,5,6/F:m/rA:12nCCCNNOHHHHHH/rB:d1;s2;s2;s3;d3;s1;s1;s4;s4;s5;s5;/rC:;1,0,0;1.5,.866,0;1.5,-.866,0;1,1.7321,0;2.5,.866,0;-.25,-.433,0;-.25,.433,0;2,-.866,0;1.25,-1.299,0;.5,1.7321,0;1.25,2.1651,0;
Duplicates	DB02002_p0_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02002_p0_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02002_p0_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02002_p0_t0.sdf