CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01844 (2083)

Formula C₃H₇NO

MW 73.09

InChIKey ZMXDDKWLCZADIW-UHFFFAOYNA-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 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP -0.32

logP 0.3403

PSA 20.31

MR 20.02

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -41.74666

PM7_Total_Energy_ev -944.4926

PM7_Electronic_Energy_ev -3336.74915

PM7_Dipole_Debye 4.53816

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.327

PM7_LUMO_Energy_ev 1.379

PM7_COSMO_Area_square_ang 115.55

PM7_COSMO_Volue_cubic_ang 101.41

PM7_Electron_Affinity_ev -1.379

PM7_Ionization_Energy_ev 9.327

PM7_Energy_Gap_ev 10.706

PM7_Global_Hardness_ev 5.353

PM7_Global_Softness_ev 0.18681113394358304

PM7_Chemical_Potential_ev -3.974

PM7_Electronigativity_ev 3.974

PM7_Back_Donation_Energy_ev -1.33825

PM7_Electrophilicity_ev 1.4751238557818045

OPENEYE_Name ~{N},~{N}-dimethylformamide

SMILES C(=O)N(C)C

Canonical_SMILES O=CN(C)C

InChI 1/C3H7NO/c1-4(2)3-5/h3H,1-2H3

InChI_3D 1S/C3H7NO/c1-4(2)3-5/h3H,1-2H3

AuxInfo 1/0/N:2,3,1,4,5/E:(1,2)/rA:12nCCCNOHHHHHHH/rB:;;s1s2s3;d1;s1;s2;s2;s2;s3;s3;s3;/rC:;0,-1.7321,0;-1.5,-.866,0;-.5,-.866,0;1,0,0;-.25,.433,0;-.433,-1.9821,0;.433,-1.4821,0;.25,-2.1651,0;-1.5,-1.366,0;-1.5,-.366,0;-2,-.866,0;

Duplicates DB01844

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01844.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01844.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01844.sdf

Formula	C₃H₇NO
MW	73.09
InChIKey	ZMXDDKWLCZADIW-UHFFFAOYNA-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	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	-0.32
logP	0.3403
PSA	20.31
MR	20.02
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-41.74666
PM7_Total_Energy_ev	-944.4926
PM7_Electronic_Energy_ev	-3336.74915
PM7_Dipole_Debye	4.53816
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.327
PM7_LUMO_Energy_ev	1.379
PM7_COSMO_Area_square_ang	115.55
PM7_COSMO_Volue_cubic_ang	101.41
PM7_Electron_Affinity_ev	-1.379
PM7_Ionization_Energy_ev	9.327
PM7_Energy_Gap_ev	10.706
PM7_Global_Hardness_ev	5.353
PM7_Global_Softness_ev	0.18681113394358304
PM7_Chemical_Potential_ev	-3.974
PM7_Electronigativity_ev	3.974
PM7_Back_Donation_Energy_ev	-1.33825
PM7_Electrophilicity_ev	1.4751238557818045
OPENEYE_Name	~{N},~{N}-dimethylformamide
SMILES	C(=O)N(C)C
Canonical_SMILES	O=CN(C)C
InChI	1/C3H7NO/c1-4(2)3-5/h3H,1-2H3
InChI_3D	1S/C3H7NO/c1-4(2)3-5/h3H,1-2H3
AuxInfo	1/0/N:2,3,1,4,5/E:(1,2)/rA:12nCCCNOHHHHHHH/rB:;;s1s2s3;d1;s1;s2;s2;s2;s3;s3;s3;/rC:;0,-1.7321,0;-1.5,-.866,0;-.5,-.866,0;1,0,0;-.25,.433,0;-.433,-1.9821,0;.433,-1.4821,0;.25,-2.1651,0;-1.5,-1.366,0;-1.5,-.366,0;-2,-.866,0;
Duplicates	DB01844
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01844.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01844.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01844.sdf