CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192611 (106166)

Formula C₁₆H₂₄N₂O₄

MW 308.38

InChIKey TWEHAMOIFIXVHK-HCKMINDGNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 47

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.11

logP 2.417

PSA 60.03

MR 89.0797

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -140.15797

PM7_Total_Energy_ev -3842.36062

PM7_Electronic_Energy_ev -29299.36497

PM7_Dipole_Debye 5.42441

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.756

PM7_LUMO_Energy_ev 0.1

PM7_COSMO_Area_square_ang 342.04

PM7_COSMO_Volue_cubic_ang 382.85

PM7_Electron_Affinity_ev -0.1

PM7_Ionization_Energy_ev 7.756

PM7_Energy_Gap_ev 7.856

PM7_Global_Hardness_ev 3.928

PM7_Global_Softness_ev 0.2545824847250509

PM7_Chemical_Potential_ev -3.828

PM7_Electronigativity_ev 3.828

PM7_Back_Donation_Energy_ev -0.982

PM7_Electrophilicity_ev 1.8652729124236254

OPENEYE_Name ~{N}-(2,5-diethoxy-4-morpholino-phenyl)acetamide

SMILES c1c(c(cc(c1OCC)NC(=O)C)OCC)N2CCOCC2

Canonical_SMILES CCOc1cc(N2CCOCC2)c(cc1NC(=O)C)OCC

InChI 1/C16H24N2O4/c1-4-21-15-11-14(18-6-8-20-9-7-18)16(22-5-2)10-13(15)17-12(3)19/h10-11H,4-9H2,1-3H3,(H,17,19)/f/h17H

InChI_3D 1S/C16H24N2O4/c1-4-21-15-11-14(18-6-8-20-9-7-18)16(22-5-2)10-13(15)17-12(3)19/h10-11H,4-9H2,1-3H3,(H,17,19)

AuxInfo 1/1/N:13,14,12,15,16,8,9,10,11,2,1,7,4,3,5,6,18,17,19,20,21,22/E:(6,7)(8,9)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d4;d2s3;;;;s8;s9;s7;;;s13;s14;s3s8s9;s4s7;d7;s10s11;s5s15;s6s16;s1;s2;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s18;/rC:-.0045,-1.9975,0;1.7306,-3.0026,0;.8675,-1.4975,0;.8586,-3.5026,0;-.0046,-2.9976,0;1.7395,-1.9975,0;-.0141,-4.9988,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;-.0185,-5.9988,0;-2.6011,-2.4899,0;4.3361,-2.5052,0;-1.7366,-2.9925,0;3.4715,-2.0026,0;.8675,-.4975,0;.8542,-4.5026,0;-.8779,-4.495,0;.8675,1.5129,0;-.8721,-3.495,0;2.607,-1.5001,0;-.4371,-1.7469,0;2.1621,-3.2552,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;-.5185,-5.9966,0;.4815,-6.001,0;-.0207,-6.4988,0;-2.3499,-2.0576,0;-2.8524,-2.9222,0;-3.0334,-2.2386,0;4.0848,-2.9374,0;4.5873,-2.0729,0;4.7683,-2.7564,0;-1.9879,-3.4247,0;-1.4853,-2.5602,0;3.2202,-2.4349,0;3.7228,-1.5703,0;1.2861,-4.7545,0;

Duplicates ChEBI192611

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192611.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192611.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192611.sdf

Formula	C₁₆H₂₄N₂O₄
MW	308.38
InChIKey	TWEHAMOIFIXVHK-HCKMINDGNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	47
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.11
logP	2.417
PSA	60.03
MR	89.0797
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-140.15797
PM7_Total_Energy_ev	-3842.36062
PM7_Electronic_Energy_ev	-29299.36497
PM7_Dipole_Debye	5.42441
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.756
PM7_LUMO_Energy_ev	0.1
PM7_COSMO_Area_square_ang	342.04
PM7_COSMO_Volue_cubic_ang	382.85
PM7_Electron_Affinity_ev	-0.1
PM7_Ionization_Energy_ev	7.756
PM7_Energy_Gap_ev	7.856
PM7_Global_Hardness_ev	3.928
PM7_Global_Softness_ev	0.2545824847250509
PM7_Chemical_Potential_ev	-3.828
PM7_Electronigativity_ev	3.828
PM7_Back_Donation_Energy_ev	-0.982
PM7_Electrophilicity_ev	1.8652729124236254
OPENEYE_Name	~{N}-(2,5-diethoxy-4-morpholino-phenyl)acetamide
SMILES	c1c(c(cc(c1OCC)NC(=O)C)OCC)N2CCOCC2
Canonical_SMILES	CCOc1cc(N2CCOCC2)c(cc1NC(=O)C)OCC
InChI	1/C16H24N2O4/c1-4-21-15-11-14(18-6-8-20-9-7-18)16(22-5-2)10-13(15)17-12(3)19/h10-11H,4-9H2,1-3H3,(H,17,19)/f/h17H
InChI_3D	1S/C16H24N2O4/c1-4-21-15-11-14(18-6-8-20-9-7-18)16(22-5-2)10-13(15)17-12(3)19/h10-11H,4-9H2,1-3H3,(H,17,19)
AuxInfo	1/1/N:13,14,12,15,16,8,9,10,11,2,1,7,4,3,5,6,18,17,19,20,21,22/E:(6,7)(8,9)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d4;d2s3;;;;s8;s9;s7;;;s13;s14;s3s8s9;s4s7;d7;s10s11;s5s15;s6s16;s1;s2;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s18;/rC:-.0045,-1.9975,0;1.7306,-3.0026,0;.8675,-1.4975,0;.8586,-3.5026,0;-.0046,-2.9976,0;1.7395,-1.9975,0;-.0141,-4.9988,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;-.0185,-5.9988,0;-2.6011,-2.4899,0;4.3361,-2.5052,0;-1.7366,-2.9925,0;3.4715,-2.0026,0;.8675,-.4975,0;.8542,-4.5026,0;-.8779,-4.495,0;.8675,1.5129,0;-.8721,-3.495,0;2.607,-1.5001,0;-.4371,-1.7469,0;2.1621,-3.2552,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;-.5185,-5.9966,0;.4815,-6.001,0;-.0207,-6.4988,0;-2.3499,-2.0576,0;-2.8524,-2.9222,0;-3.0334,-2.2386,0;4.0848,-2.9374,0;4.5873,-2.0729,0;4.7683,-2.7564,0;-1.9879,-3.4247,0;-1.4853,-2.5602,0;3.2202,-2.4349,0;3.7228,-1.5703,0;1.2861,-4.7545,0;
Duplicates	ChEBI192611
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192611.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192611.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192611.sdf