CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04161 (4464)

Formula C₃H₇NO

MW 73.09

InChIKey QLNJFJADRCOGBJ-LGEMBHMGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 12

Number_Heavy_Atoms 5

Number_Rings 0

Number_Bonds 11

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP -0.49

logP 0.582

PSA 43.09

MR 19.4424

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -59.09024

PM7_Total_Energy_ev -945.2443

PM7_Electronic_Energy_ev -3319.68878

PM7_Dipole_Debye 4.01367

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.352

PM7_LUMO_Energy_ev 1.397

PM7_COSMO_Area_square_ang 113.78

PM7_COSMO_Volue_cubic_ang 98.93

PM7_Electron_Affinity_ev -1.397

PM7_Ionization_Energy_ev 10.352

PM7_Energy_Gap_ev 11.749

PM7_Global_Hardness_ev 5.8745

PM7_Global_Softness_ev 0.17022725338326666

PM7_Chemical_Potential_ev -4.4775

PM7_Electronigativity_ev 4.4775

PM7_Back_Donation_Energy_ev -1.468625

PM7_Electrophilicity_ev 1.7063585198740319

OPENEYE_Name propanamide

SMILES C(=O)(CC)N

Canonical_SMILES CCC(=O)N

InChI 1/C3H7NO/c1-2-3(4)5/h2H2,1H3,(H2,4,5)/f/h4H2

InChI_3D 1S/C3H7NO/c1-2-3(4)5/h2H2,1H3,(H2,4,5)

AuxInfo 1/1/N:2,3,1,4,5/F:m/rA:12nCCCNOHHHHHHH/rB:;s1s2;s1;d1;s2;s2;s2;s3;s3;s4;s4;/rC:;-1,-1.7321,0;-.5,-.866,0;-.5,.866,0;1,0,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.25,-2.1651,0;-.933,-.616,0;-.067,-1.116,0;-.25,1.299,0;-1,.866,0;

Duplicates DB04161

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04161.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04161.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04161.sdf

Formula	C₃H₇NO
MW	73.09
InChIKey	QLNJFJADRCOGBJ-LGEMBHMGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	12
Number_Heavy_Atoms	5
Number_Rings	0
Number_Bonds	11
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	-0.49
logP	0.582
PSA	43.09
MR	19.4424
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-59.09024
PM7_Total_Energy_ev	-945.2443
PM7_Electronic_Energy_ev	-3319.68878
PM7_Dipole_Debye	4.01367
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.352
PM7_LUMO_Energy_ev	1.397
PM7_COSMO_Area_square_ang	113.78
PM7_COSMO_Volue_cubic_ang	98.93
PM7_Electron_Affinity_ev	-1.397
PM7_Ionization_Energy_ev	10.352
PM7_Energy_Gap_ev	11.749
PM7_Global_Hardness_ev	5.8745
PM7_Global_Softness_ev	0.17022725338326666
PM7_Chemical_Potential_ev	-4.4775
PM7_Electronigativity_ev	4.4775
PM7_Back_Donation_Energy_ev	-1.468625
PM7_Electrophilicity_ev	1.7063585198740319
OPENEYE_Name	propanamide
SMILES	C(=O)(CC)N
Canonical_SMILES	CCC(=O)N
InChI	1/C3H7NO/c1-2-3(4)5/h2H2,1H3,(H2,4,5)/f/h4H2
InChI_3D	1S/C3H7NO/c1-2-3(4)5/h2H2,1H3,(H2,4,5)
AuxInfo	1/1/N:2,3,1,4,5/F:m/rA:12nCCCNOHHHHHHH/rB:;s1s2;s1;d1;s2;s2;s2;s3;s3;s4;s4;/rC:;-1,-1.7321,0;-.5,-.866,0;-.5,.866,0;1,0,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.25,-2.1651,0;-.933,-.616,0;-.067,-1.116,0;-.25,1.299,0;-1,.866,0;
Duplicates	DB04161
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04161.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04161.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04161.sdf