CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI48386 (13965)

Formula C₇H₁₂N₂O

MW 140.18

InChIKey RYSHIRFTLKZVIH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 21

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.25

logP 0.76848

PSA 44.1

MR 38.608

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -28.64848

PM7_Total_Energy_ev -1689.46169

PM7_Electronic_Energy_ev -8608.25845

PM7_Dipole_Debye 7.42096

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.634

PM7_LUMO_Energy_ev 0.892

PM7_COSMO_Area_square_ang 190.05

PM7_COSMO_Volue_cubic_ang 192.61

PM7_Electron_Affinity_ev -0.892

PM7_Ionization_Energy_ev 9.634

PM7_Energy_Gap_ev 10.526

PM7_Global_Hardness_ev 5.263

PM7_Global_Softness_ev 0.19000570017100513

PM7_Chemical_Potential_ev -4.371

PM7_Electronigativity_ev 4.371

PM7_Back_Donation_Energy_ev -1.31575

PM7_Electrophilicity_ev 1.8150903477104312

OPENEYE_Name 2-cyano-~{N},~{N}-diethyl-acetamide

SMILES C(#N)CC(=O)N(CC)CC

Canonical_SMILES CCN(C(=O)CC#N)CC

InChI 1/C7H12N2O/c1-3-9(4-2)7(10)5-6-8/h3-5H2,1-2H3

InChI_3D 1S/C7H12N2O/c1-3-9(4-2)7(10)5-6-8/h3-5H2,1-2H3

AuxInfo 1/0/N:3,4,6,7,5,1,2,8,9,10/E:(1,2)(3,4)/rA:22nCCCCCCCNNOHHHHHHHHHHHH/rB:;;;s1s2;s3;s4;t1;s2s6s7;d2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;/rC:;2,0,0;1.5,-2.5981,0;4.5,-.866,0;1,0,0;2,-1.7321,0;3.5,-.866,0;-1,0,0;2.5,-.866,0;2.5,.866,0;1.067,-2.3481,0;1.933,-2.8481,0;1.25,-3.0311,0;4.5,-.366,0;5,-.866,0;4.5,-1.366,0;1,.5,0;1,-.5,0;2.433,-1.9821,0;1.567,-1.4821,0;3.5,-.366,0;3.5,-1.366,0;

Duplicates ChEBI48386

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48386.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48386.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48386.sdf

Formula	C₇H₁₂N₂O
MW	140.18
InChIKey	RYSHIRFTLKZVIH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	21
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.25
logP	0.76848
PSA	44.1
MR	38.608
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-28.64848
PM7_Total_Energy_ev	-1689.46169
PM7_Electronic_Energy_ev	-8608.25845
PM7_Dipole_Debye	7.42096
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.634
PM7_LUMO_Energy_ev	0.892
PM7_COSMO_Area_square_ang	190.05
PM7_COSMO_Volue_cubic_ang	192.61
PM7_Electron_Affinity_ev	-0.892
PM7_Ionization_Energy_ev	9.634
PM7_Energy_Gap_ev	10.526
PM7_Global_Hardness_ev	5.263
PM7_Global_Softness_ev	0.19000570017100513
PM7_Chemical_Potential_ev	-4.371
PM7_Electronigativity_ev	4.371
PM7_Back_Donation_Energy_ev	-1.31575
PM7_Electrophilicity_ev	1.8150903477104312
OPENEYE_Name	2-cyano-~{N},~{N}-diethyl-acetamide
SMILES	C(#N)CC(=O)N(CC)CC
Canonical_SMILES	CCN(C(=O)CC#N)CC
InChI	1/C7H12N2O/c1-3-9(4-2)7(10)5-6-8/h3-5H2,1-2H3
InChI_3D	1S/C7H12N2O/c1-3-9(4-2)7(10)5-6-8/h3-5H2,1-2H3
AuxInfo	1/0/N:3,4,6,7,5,1,2,8,9,10/E:(1,2)(3,4)/rA:22nCCCCCCCNNOHHHHHHHHHHHH/rB:;;;s1s2;s3;s4;t1;s2s6s7;d2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;/rC:;2,0,0;1.5,-2.5981,0;4.5,-.866,0;1,0,0;2,-1.7321,0;3.5,-.866,0;-1,0,0;2.5,-.866,0;2.5,.866,0;1.067,-2.3481,0;1.933,-2.8481,0;1.25,-3.0311,0;4.5,-.366,0;5,-.866,0;4.5,-1.366,0;1,.5,0;1,-.5,0;2.433,-1.9821,0;1.567,-1.4821,0;3.5,-.366,0;3.5,-1.366,0;
Duplicates	ChEBI48386
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48386.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48386.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48386.sdf