CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31501 (9493)

Formula C₂₀H₃₈N₄O₄

MW 398.54

InChIKey HZTMGWSBSDLALI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 28

Number_Rings 2

Number_Bonds 67

Rotat_Bonds 13

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 8

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.37

logP 1.9708

PSA 65.56

MR 116.788

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -186.57269

PM7_Total_Energy_ev -4896.35929

PM7_Electronic_Energy_ev -45072.38444

PM7_Dipole_Debye 3.67159

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.75

PM7_LUMO_Energy_ev 0.993

PM7_COSMO_Area_square_ang 431.65

PM7_COSMO_Volue_cubic_ang 528.98

PM7_Electron_Affinity_ev -0.993

PM7_Ionization_Energy_ev 8.75

PM7_Energy_Gap_ev 9.743

PM7_Global_Hardness_ev 4.8715

PM7_Global_Softness_ev 0.20527558246946526

PM7_Chemical_Potential_ev -3.8785

PM7_Electronigativity_ev 3.8785

PM7_Back_Donation_Energy_ev -1.217875

PM7_Electrophilicity_ev 1.5439558914092169

OPENEYE_Name ~{N}-butyl-~{N}-[2-[butyl(morpholine-4-carbonyl)amino]ethyl]morpholine-4-carboxamide

SMILES C(=O)(N1CCOCC1)N(CCCC)CCN(C(=O)N2CCOCC2)CCCC

Canonical_SMILES CCCCN(C(=O)N1CCOCC1)CCN(C(=O)N1CCOCC1)CCCC

InChI 1/C20H38N4O4/c1-3-5-7-21(19(25)23-11-15-27-16-12-23)9-10-22(8-6-4-2)20(26)24-13-17-28-18-14-24/h3-18H2,1-2H3

InChI_3D 1S/C20H38N4O4/c1-3-5-7-21(19(25)23-11-15-27-16-12-23)9-10-22(8-6-4-2)20(26)24-13-17-28-18-14-24/h3-18H2,1-2H3

AuxInfo 1/0/N:11,12,13,14,15,16,17,18,19,20,3,4,5,6,7,8,9,10,1,2,23,24,21,22,25,26,27,28/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12,13,14)(15,16,17,18)(19,20)(21,22)(23,24)(25,26)(27,28)/rA:66nCCCCCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s4;s5;s6;;;s11;s12;s13;s14;s15;s16;;s19;s1s3s4;s2s5s6;s1s17s19;s2s18s20;d1;d2;s7s8;s9s10;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;/rC:.8675,-2.2475,0;5.1976,-1.7475,0;;1.735,0,0;7.5778,-1.375,0;6.7103,.1275,0;0,1.0052,0;1.735,1.0052,0;8.4483,-.8724,0;7.5808,.6301,0;1.7335,-6.7475,0;4.3316,2.7525,0;1.7335,-5.7475,0;4.3316,1.7525,0;1.7335,-4.7475,0;4.3316,.7525,0;1.7335,-3.7475,0;4.3316,-.2475,0;2.5996,-2.2475,0;3.4656,-1.7475,0;.8675,-.4975,0;6.7132,-.8725,0;1.7335,-2.7475,0;4.3316,-1.2475,0;.0015,-2.7475,0;5.1976,-2.7475,0;.8675,1.5129,0;8.4542,.1327,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;7.2556,-1.7574,0;7.8988,-1.7584,0;6.5388,.5972,0;6.218,.0398,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;8.6184,-1.3426,0;8.941,-.7875,0;7.9007,1.0144,0;7.2587,1.0125,0;1.2335,-6.7475,0;2.2335,-6.7475,0;1.7335,-7.2475,0;4.8316,2.7525,0;3.8316,2.7525,0;4.3316,3.2525,0;2.2335,-5.7475,0;1.2335,-5.7475,0;3.8316,1.7525,0;4.8316,1.7525,0;2.2335,-4.7475,0;1.2335,-4.7475,0;3.8316,.7525,0;4.8316,.7525,0;2.2335,-3.7475,0;1.2335,-3.7475,0;3.8316,-.2475,0;4.8316,-.2475,0;2.3496,-1.8145,0;2.8496,-2.6805,0;3.7156,-2.1805,0;3.2156,-1.3145,0;

Duplicates ChEBI31501

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31501.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31501.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31501.sdf

Formula	C₂₀H₃₈N₄O₄
MW	398.54
InChIKey	HZTMGWSBSDLALI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	28
Number_Rings	2
Number_Bonds	67
Rotat_Bonds	13
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	8
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.37
logP	1.9708
PSA	65.56
MR	116.788
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-186.57269
PM7_Total_Energy_ev	-4896.35929
PM7_Electronic_Energy_ev	-45072.38444
PM7_Dipole_Debye	3.67159
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.75
PM7_LUMO_Energy_ev	0.993
PM7_COSMO_Area_square_ang	431.65
PM7_COSMO_Volue_cubic_ang	528.98
PM7_Electron_Affinity_ev	-0.993
PM7_Ionization_Energy_ev	8.75
PM7_Energy_Gap_ev	9.743
PM7_Global_Hardness_ev	4.8715
PM7_Global_Softness_ev	0.20527558246946526
PM7_Chemical_Potential_ev	-3.8785
PM7_Electronigativity_ev	3.8785
PM7_Back_Donation_Energy_ev	-1.217875
PM7_Electrophilicity_ev	1.5439558914092169
OPENEYE_Name	~{N}-butyl-~{N}-[2-[butyl(morpholine-4-carbonyl)amino]ethyl]morpholine-4-carboxamide
SMILES	C(=O)(N1CCOCC1)N(CCCC)CCN(C(=O)N2CCOCC2)CCCC
Canonical_SMILES	CCCCN(C(=O)N1CCOCC1)CCN(C(=O)N1CCOCC1)CCCC
InChI	1/C20H38N4O4/c1-3-5-7-21(19(25)23-11-15-27-16-12-23)9-10-22(8-6-4-2)20(26)24-13-17-28-18-14-24/h3-18H2,1-2H3
InChI_3D	1S/C20H38N4O4/c1-3-5-7-21(19(25)23-11-15-27-16-12-23)9-10-22(8-6-4-2)20(26)24-13-17-28-18-14-24/h3-18H2,1-2H3
AuxInfo	1/0/N:11,12,13,14,15,16,17,18,19,20,3,4,5,6,7,8,9,10,1,2,23,24,21,22,25,26,27,28/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12,13,14)(15,16,17,18)(19,20)(21,22)(23,24)(25,26)(27,28)/rA:66nCCCCCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s4;s5;s6;;;s11;s12;s13;s14;s15;s16;;s19;s1s3s4;s2s5s6;s1s17s19;s2s18s20;d1;d2;s7s8;s9s10;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;/rC:.8675,-2.2475,0;5.1976,-1.7475,0;;1.735,0,0;7.5778,-1.375,0;6.7103,.1275,0;0,1.0052,0;1.735,1.0052,0;8.4483,-.8724,0;7.5808,.6301,0;1.7335,-6.7475,0;4.3316,2.7525,0;1.7335,-5.7475,0;4.3316,1.7525,0;1.7335,-4.7475,0;4.3316,.7525,0;1.7335,-3.7475,0;4.3316,-.2475,0;2.5996,-2.2475,0;3.4656,-1.7475,0;.8675,-.4975,0;6.7132,-.8725,0;1.7335,-2.7475,0;4.3316,-1.2475,0;.0015,-2.7475,0;5.1976,-2.7475,0;.8675,1.5129,0;8.4542,.1327,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;7.2556,-1.7574,0;7.8988,-1.7584,0;6.5388,.5972,0;6.218,.0398,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;8.6184,-1.3426,0;8.941,-.7875,0;7.9007,1.0144,0;7.2587,1.0125,0;1.2335,-6.7475,0;2.2335,-6.7475,0;1.7335,-7.2475,0;4.8316,2.7525,0;3.8316,2.7525,0;4.3316,3.2525,0;2.2335,-5.7475,0;1.2335,-5.7475,0;3.8316,1.7525,0;4.8316,1.7525,0;2.2335,-4.7475,0;1.2335,-4.7475,0;3.8316,.7525,0;4.8316,.7525,0;2.2335,-3.7475,0;1.2335,-3.7475,0;3.8316,-.2475,0;4.8316,-.2475,0;2.3496,-1.8145,0;2.8496,-2.6805,0;3.7156,-2.1805,0;3.2156,-1.3145,0;
Duplicates	ChEBI31501
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31501.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31501.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31501.sdf