CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183296 (98120)

Formula C₅H₁₁NO

MW 101.15

InChIKey SUAKHGWARZSWIH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 7

Number_Rings 0

Number_Bonds 17

Rotat_Bonds 3

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 0.47

logP 1.1205

PSA 20.31

MR 29.634

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -55.03104

PM7_Total_Energy_ev -1244.54558

PM7_Electronic_Energy_ev -5551.58908

PM7_Dipole_Debye 4.45573

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.344

PM7_LUMO_Energy_ev 1.385

PM7_COSMO_Area_square_ang 150

PM7_COSMO_Volue_cubic_ang 145.41

PM7_Electron_Affinity_ev -1.385

PM7_Ionization_Energy_ev 9.344

PM7_Energy_Gap_ev 10.729

PM7_Global_Hardness_ev 5.3645

PM7_Global_Softness_ev 0.18641066268990586

PM7_Chemical_Potential_ev -3.9795

PM7_Electronigativity_ev 3.9795

PM7_Back_Donation_Energy_ev -1.341125

PM7_Electrophilicity_ev 1.4760387967191724

OPENEYE_Name ~{N},~{N}-diethylformamide

SMILES C(=O)N(CC)CC

Canonical_SMILES CCN(C=O)CC

InChI 1/C5H11NO/c1-3-6(4-2)5-7/h5H,3-4H2,1-2H3

InChI_3D 1S/C5H11NO/c1-3-6(4-2)5-7/h5H,3-4H2,1-2H3

AuxInfo 1/0/N:2,3,4,5,1,6,7/E:(1,2)(3,4)/rA:18nCCCCCNOHHHHHHHHHHH/rB:;;s2;s3;s1s4s5;d1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;/rC:;-2.5,-.866,0;.5,-2.5981,0;-1.5,-.866,0;0,-1.7321,0;-.5,-.866,0;1,0,0;-.25,.433,0;-2.5,-.366,0;-2.5,-1.366,0;-3,-.866,0;.067,-2.8481,0;.933,-2.3481,0;.75,-3.0311,0;-1.5,-1.366,0;-1.5,-.366,0;.433,-1.4821,0;-.433,-1.9821,0;

Duplicates ChEBI183296

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183296.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183296.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183296.sdf

Formula	C₅H₁₁NO
MW	101.15
InChIKey	SUAKHGWARZSWIH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	7
Number_Rings	0
Number_Bonds	17
Rotat_Bonds	3
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	0.47
logP	1.1205
PSA	20.31
MR	29.634
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-55.03104
PM7_Total_Energy_ev	-1244.54558
PM7_Electronic_Energy_ev	-5551.58908
PM7_Dipole_Debye	4.45573
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.344
PM7_LUMO_Energy_ev	1.385
PM7_COSMO_Area_square_ang	150
PM7_COSMO_Volue_cubic_ang	145.41
PM7_Electron_Affinity_ev	-1.385
PM7_Ionization_Energy_ev	9.344
PM7_Energy_Gap_ev	10.729
PM7_Global_Hardness_ev	5.3645
PM7_Global_Softness_ev	0.18641066268990586
PM7_Chemical_Potential_ev	-3.9795
PM7_Electronigativity_ev	3.9795
PM7_Back_Donation_Energy_ev	-1.341125
PM7_Electrophilicity_ev	1.4760387967191724
OPENEYE_Name	~{N},~{N}-diethylformamide
SMILES	C(=O)N(CC)CC
Canonical_SMILES	CCN(C=O)CC
InChI	1/C5H11NO/c1-3-6(4-2)5-7/h5H,3-4H2,1-2H3
InChI_3D	1S/C5H11NO/c1-3-6(4-2)5-7/h5H,3-4H2,1-2H3
AuxInfo	1/0/N:2,3,4,5,1,6,7/E:(1,2)(3,4)/rA:18nCCCCCNOHHHHHHHHHHH/rB:;;s2;s3;s1s4s5;d1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;/rC:;-2.5,-.866,0;.5,-2.5981,0;-1.5,-.866,0;0,-1.7321,0;-.5,-.866,0;1,0,0;-.25,.433,0;-2.5,-.366,0;-2.5,-1.366,0;-3,-.866,0;.067,-2.8481,0;.933,-2.3481,0;.75,-3.0311,0;-1.5,-1.366,0;-1.5,-.366,0;.433,-1.4821,0;-.433,-1.9821,0;
Duplicates	ChEBI183296
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183296.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183296.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183296.sdf