CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2533 (647)

Formula C₁₄H₂₀ClNO₂

MW 269.77

InChIKey XCSGPAVHZFQHGE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 18

Number_Rings 1

Number_Bonds 38

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.32

logP 2.9871

PSA 29.54

MR 75.89

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -87.66129

PM7_Total_Energy_ev -3033.48175

PM7_Electronic_Energy_ev -21987.42298

PM7_Dipole_Debye 5.43886

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.662

PM7_LUMO_Energy_ev -0.227

PM7_COSMO_Area_square_ang 290.59

PM7_COSMO_Volue_cubic_ang 343.08

PM7_Electron_Affinity_ev 0.227

PM7_Ionization_Energy_ev 9.662

PM7_Energy_Gap_ev 9.435

PM7_Global_Hardness_ev 4.7175

PM7_Global_Softness_ev 0.21197668256491786

PM7_Chemical_Potential_ev -4.9445

PM7_Electronigativity_ev 4.9445

PM7_Back_Donation_Energy_ev -1.179375

PM7_Electrophilicity_ev 2.591211473237944

OPENEYE_Name 2-chloro-~{N}-(2,6-diethylphenyl)-~{N}-(methoxymethyl)acetamide

SMILES c1cc(c(c(c1)CC)N(C(=O)CCl)COC)CC

Canonical_SMILES COCN(c1c(CC)cccc1CC)C(=O)CCl

InChI 1/C14H20ClNO2/c1-4-11-7-6-8-12(5-2)14(11)16(10-18-3)13(17)9-15/h6-8H,4-5,9-10H2,1-3H3

InChI_3D 1S/C14H20ClNO2/c1-4-11-7-6-8-12(5-2)14(11)16(10-18-3)13(17)9-15/h6-8H,4-5,9-10H2,1-3H3

AuxInfo 1/0/N:8,9,10,11,12,1,2,3,13,14,4,5,7,6,18,15,16,17/E:(1,2)(4,5)(7,8)(11,12)/rA:38nCCCCCCCCCCCCCCNOOClHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s4s8;s5s9;s7;;s6s7s14;d7;s10s14;s13;s1;s2;s3;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;.866,4.2604,0;-2.6025,2.4976,0;2.6025,2.4976,0;-2.5981,5.2604,0;-1.735,2.0001,0;1.735,2.0001,0;.866,5.2604,0;-.866,4.2604,0;0,3.7604,0;1.7321,3.7604,0;-1.7321,4.7604,0;.866,6.2604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-2.3538,2.9313,0;-2.8512,2.0638,0;-3.0362,2.7463,0;2.3538,2.9313,0;2.8512,2.0638,0;3.0362,2.7463,0;-2.8481,4.8274,0;-2.3481,5.6934,0;-3.0311,5.5104,0;-1.9837,1.5664,0;-1.4863,2.4339,0;1.4863,2.4339,0;1.9837,1.5664,0;1.366,5.2604,0;.366,5.2604,0;-1.116,3.8274,0;-.616,4.6934,0;

Duplicates ChEBI2533

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2533.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2533.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2533.sdf

Formula	C₁₄H₂₀ClNO₂
MW	269.77
InChIKey	XCSGPAVHZFQHGE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	18
Number_Rings	1
Number_Bonds	38
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.32
logP	2.9871
PSA	29.54
MR	75.89
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-87.66129
PM7_Total_Energy_ev	-3033.48175
PM7_Electronic_Energy_ev	-21987.42298
PM7_Dipole_Debye	5.43886
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.662
PM7_LUMO_Energy_ev	-0.227
PM7_COSMO_Area_square_ang	290.59
PM7_COSMO_Volue_cubic_ang	343.08
PM7_Electron_Affinity_ev	0.227
PM7_Ionization_Energy_ev	9.662
PM7_Energy_Gap_ev	9.435
PM7_Global_Hardness_ev	4.7175
PM7_Global_Softness_ev	0.21197668256491786
PM7_Chemical_Potential_ev	-4.9445
PM7_Electronigativity_ev	4.9445
PM7_Back_Donation_Energy_ev	-1.179375
PM7_Electrophilicity_ev	2.591211473237944
OPENEYE_Name	2-chloro-~{N}-(2,6-diethylphenyl)-~{N}-(methoxymethyl)acetamide
SMILES	c1cc(c(c(c1)CC)N(C(=O)CCl)COC)CC
Canonical_SMILES	COCN(c1c(CC)cccc1CC)C(=O)CCl
InChI	1/C14H20ClNO2/c1-4-11-7-6-8-12(5-2)14(11)16(10-18-3)13(17)9-15/h6-8H,4-5,9-10H2,1-3H3
InChI_3D	1S/C14H20ClNO2/c1-4-11-7-6-8-12(5-2)14(11)16(10-18-3)13(17)9-15/h6-8H,4-5,9-10H2,1-3H3
AuxInfo	1/0/N:8,9,10,11,12,1,2,3,13,14,4,5,7,6,18,15,16,17/E:(1,2)(4,5)(7,8)(11,12)/rA:38nCCCCCCCCCCCCCCNOOClHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s4s8;s5s9;s7;;s6s7s14;d7;s10s14;s13;s1;s2;s3;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;.866,4.2604,0;-2.6025,2.4976,0;2.6025,2.4976,0;-2.5981,5.2604,0;-1.735,2.0001,0;1.735,2.0001,0;.866,5.2604,0;-.866,4.2604,0;0,3.7604,0;1.7321,3.7604,0;-1.7321,4.7604,0;.866,6.2604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-2.3538,2.9313,0;-2.8512,2.0638,0;-3.0362,2.7463,0;2.3538,2.9313,0;2.8512,2.0638,0;3.0362,2.7463,0;-2.8481,4.8274,0;-2.3481,5.6934,0;-3.0311,5.5104,0;-1.9837,1.5664,0;-1.4863,2.4339,0;1.4863,2.4339,0;1.9837,1.5664,0;1.366,5.2604,0;.366,5.2604,0;-1.116,3.8274,0;-.616,4.6934,0;
Duplicates	ChEBI2533
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2533.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2533.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2533.sdf