CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02002_p7_t0 (2251)

Formula C₃H₇N₂O

MW 87.1

InChIKey IUMRWGYGZHKZKF-NNAALULFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 13

Number_Heavy_Atoms 6

Number_Rings 0

Number_Bonds 12

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.99

logP -1.0724

PSA 70.73

MR 22.9335

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 142.81193

PM7_Total_Energy_ev -1123.05788

PM7_Electronic_Energy_ev -4270.06669

PM7_Dipole_Debye 9.82426

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.668

PM7_LUMO_Energy_ev -5.33

PM7_COSMO_Area_square_ang 124.43

PM7_COSMO_Volue_cubic_ang 111.77

PM7_Electron_Affinity_ev 5.33

PM7_Ionization_Energy_ev 14.668

PM7_Energy_Gap_ev 9.338

PM7_Global_Hardness_ev 4.669

PM7_Global_Softness_ev 0.21417862497322768

PM7_Chemical_Potential_ev -9.999

PM7_Electronigativity_ev 9.999

PM7_Back_Donation_Energy_ev -1.16725

PM7_Electrophilicity_ev 10.706789569500964

OPENEYE_Name 1-carbamoylvinylammonium

SMILES C=C(C(=O)N)[NH3+]

Canonical_SMILES NC(=O)C(=C)[NH3+]

InChI 1/C3H6N2O/c1-2(4)3(5)6/h1,4H2,(H2,5,6)/p+1/fC3H7N2O/h4H,5H2/q+1

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

AuxInfo 1/1/N:1,2,3,4,5,6/F:m/rA:13nCCCN+NOHHHHHHH/rB:d1;s2;s2;s3;d3;s1;s1;s4;s4;s5;s5;s4;/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;1.933,-.616,0;1.067,-1.116,0;.5,1.7321,0;1.25,2.1651,0;1.75,-1.299,0;

Duplicates DB02002_p7_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02002_p7_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02002_p7_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02002_p7_t0.sdf

Formula	C₃H₇N₂O
MW	87.1
InChIKey	IUMRWGYGZHKZKF-NNAALULFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	13
Number_Heavy_Atoms	6
Number_Rings	0
Number_Bonds	12
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.99
logP	-1.0724
PSA	70.73
MR	22.9335
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	142.81193
PM7_Total_Energy_ev	-1123.05788
PM7_Electronic_Energy_ev	-4270.06669
PM7_Dipole_Debye	9.82426
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.668
PM7_LUMO_Energy_ev	-5.33
PM7_COSMO_Area_square_ang	124.43
PM7_COSMO_Volue_cubic_ang	111.77
PM7_Electron_Affinity_ev	5.33
PM7_Ionization_Energy_ev	14.668
PM7_Energy_Gap_ev	9.338
PM7_Global_Hardness_ev	4.669
PM7_Global_Softness_ev	0.21417862497322768
PM7_Chemical_Potential_ev	-9.999
PM7_Electronigativity_ev	9.999
PM7_Back_Donation_Energy_ev	-1.16725
PM7_Electrophilicity_ev	10.706789569500964
OPENEYE_Name	1-carbamoylvinylammonium
SMILES	C=C(C(=O)N)[NH3+]
Canonical_SMILES	NC(=O)C(=C)[NH3+]
InChI	1/C3H6N2O/c1-2(4)3(5)6/h1,4H2,(H2,5,6)/p+1/fC3H7N2O/h4H,5H2/q+1
InChI_3D	1S/C3H6N2O/c1-2(4)3(5)6/h1,4H2,(H2,5,6)/p+1
AuxInfo	1/1/N:1,2,3,4,5,6/F:m/rA:13nCCCN+NOHHHHHHH/rB:d1;s2;s2;s3;d3;s1;s1;s4;s4;s5;s5;s4;/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;1.933,-.616,0;1.067,-1.116,0;.5,1.7321,0;1.25,2.1651,0;1.75,-1.299,0;
Duplicates	DB02002_p7_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02002_p7_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02002_p7_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02002_p7_t0.sdf