CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192805 (106336)

Formula C₂₂H₂₂N₂O₅

MW 394.43

InChIKey VJYDOJXJUCJUHL-TWSYTRIPNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 53

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.44

logP 3.1721

PSA 100.62

MR 107.953

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -135.52516

PM7_Total_Energy_ev -4847.28071

PM7_Electronic_Energy_ev -41175.07604

PM7_Dipole_Debye 4.70747

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.596

PM7_LUMO_Energy_ev -0.462

PM7_COSMO_Area_square_ang 387.69

PM7_COSMO_Volue_cubic_ang 466

PM7_Electron_Affinity_ev 0.462

PM7_Ionization_Energy_ev 8.596

PM7_Energy_Gap_ev 8.134

PM7_Global_Hardness_ev 4.067

PM7_Global_Softness_ev 0.24588148512417016

PM7_Chemical_Potential_ev -4.529

PM7_Electronigativity_ev 4.529

PM7_Back_Donation_Energy_ev -1.01675

PM7_Electrophilicity_ev 2.5217409638554216

OPENEYE_Name methyl 2-(1-benzyl-2-ethyl-3-oxamoyl-indol-4-yl)oxyacetate

SMILES c1ccc(cc1)Cn2c3cccc(c3c(c2CC)C(=O)C(=O)N)OCC(=O)OC

Canonical_SMILES COC(=O)COc1cccc2c1c(C(=O)C(=O)N)c(n2Cc1ccccc1)CC

InChI 1/C22H22N2O5/c1-3-15-20(21(26)22(23)27)19-16(24(15)12-14-8-5-4-6-9-14)10-7-11-17(19)29-13-18(25)28-2/h4-11H,3,12-13H2,1-2H3,(H2,23,27)/f/h23H2

InChI_3D 1S/C22H22N2O5/c1-3-15-20(21(26)22(23)27)19-16(24(15)12-14-8-5-4-6-9-14)10-7-11-17(19)29-13-18(25)28-2/h4-11H,3,12-13H2,1-2H3,(H2,23,27)

AuxInfo 1/1/N:18,19,21,1,2,3,4,5,6,7,8,20,22,11,14,12,13,17,9,10,15,16,24,23,27,25,26,29,28/E:(5,6)(8,9)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;s9;d5s6;s7d9;d8s9;d10;s10;s15;;;;s11;s14s18;s17;s12s14s20;s16;d15;d16;d17;s13s22;s17s19;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s24;s24;/rC:3.933,5.131,0;4.6043,4.3898,0;2.9543,4.9259,0;0,1.0058,0;4.2937,3.4338,0;2.6436,3.9699,0;.868,1.5138,0;;1.736,-.0012,0;2.6938,-.3125,0;3.3118,3.219,0;1.736,1.0058,0;.868,-.4978,0;3.2858,.5023,0;3.2345,-1.9769,0;4.2126,-2.1848,0;-.8651,-2.4969,0;5.2858,.5024,0;-2.5971,-2.496,0;3.0028,2.268,0;4.2858,.5024,0;.0012,-1.9973,0;2.6938,1.3169,0;4.5216,-3.1359,0;2.5653,-2.72,0;4.8818,-1.4417,0;-.8656,-3.4969,0;.8675,-1.4978,0;-1.7309,-1.9964,0;4.0875,5.6066,0;5.0933,4.4945,0;2.6202,5.298,0;-.4337,1.2545,0;4.6294,3.0632,0;2.1543,3.8674,0;.868,2.0138,0;-.4327,-.2506,0;5.2858,.0024,0;5.2858,1.0024,0;5.7858,.5024,0;-2.8469,-2.0629,0;-2.3474,-2.9291,0;-3.0303,-2.7458,0;3.4783,2.1135,0;2.5273,2.4225,0;4.2858,.0024,0;4.2858,1.0024,0;.251,-2.4305,0;-.2486,-1.5642,0;5.0107,-3.2399,0;4.187,-3.5075,0;

Duplicates ChEBI192805

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192805.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192805.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192805.sdf

Formula	C₂₂H₂₂N₂O₅
MW	394.43
InChIKey	VJYDOJXJUCJUHL-TWSYTRIPNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	53
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.44
logP	3.1721
PSA	100.62
MR	107.953
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-135.52516
PM7_Total_Energy_ev	-4847.28071
PM7_Electronic_Energy_ev	-41175.07604
PM7_Dipole_Debye	4.70747
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.596
PM7_LUMO_Energy_ev	-0.462
PM7_COSMO_Area_square_ang	387.69
PM7_COSMO_Volue_cubic_ang	466
PM7_Electron_Affinity_ev	0.462
PM7_Ionization_Energy_ev	8.596
PM7_Energy_Gap_ev	8.134
PM7_Global_Hardness_ev	4.067
PM7_Global_Softness_ev	0.24588148512417016
PM7_Chemical_Potential_ev	-4.529
PM7_Electronigativity_ev	4.529
PM7_Back_Donation_Energy_ev	-1.01675
PM7_Electrophilicity_ev	2.5217409638554216
OPENEYE_Name	methyl 2-(1-benzyl-2-ethyl-3-oxamoyl-indol-4-yl)oxyacetate
SMILES	c1ccc(cc1)Cn2c3cccc(c3c(c2CC)C(=O)C(=O)N)OCC(=O)OC
Canonical_SMILES	COC(=O)COc1cccc2c1c(C(=O)C(=O)N)c(n2Cc1ccccc1)CC
InChI	1/C22H22N2O5/c1-3-15-20(21(26)22(23)27)19-16(24(15)12-14-8-5-4-6-9-14)10-7-11-17(19)29-13-18(25)28-2/h4-11H,3,12-13H2,1-2H3,(H2,23,27)/f/h23H2
InChI_3D	1S/C22H22N2O5/c1-3-15-20(21(26)22(23)27)19-16(24(15)12-14-8-5-4-6-9-14)10-7-11-17(19)29-13-18(25)28-2/h4-11H,3,12-13H2,1-2H3,(H2,23,27)
AuxInfo	1/1/N:18,19,21,1,2,3,4,5,6,7,8,20,22,11,14,12,13,17,9,10,15,16,24,23,27,25,26,29,28/E:(5,6)(8,9)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;s9;d5s6;s7d9;d8s9;d10;s10;s15;;;;s11;s14s18;s17;s12s14s20;s16;d15;d16;d17;s13s22;s17s19;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s24;s24;/rC:3.933,5.131,0;4.6043,4.3898,0;2.9543,4.9259,0;0,1.0058,0;4.2937,3.4338,0;2.6436,3.9699,0;.868,1.5138,0;;1.736,-.0012,0;2.6938,-.3125,0;3.3118,3.219,0;1.736,1.0058,0;.868,-.4978,0;3.2858,.5023,0;3.2345,-1.9769,0;4.2126,-2.1848,0;-.8651,-2.4969,0;5.2858,.5024,0;-2.5971,-2.496,0;3.0028,2.268,0;4.2858,.5024,0;.0012,-1.9973,0;2.6938,1.3169,0;4.5216,-3.1359,0;2.5653,-2.72,0;4.8818,-1.4417,0;-.8656,-3.4969,0;.8675,-1.4978,0;-1.7309,-1.9964,0;4.0875,5.6066,0;5.0933,4.4945,0;2.6202,5.298,0;-.4337,1.2545,0;4.6294,3.0632,0;2.1543,3.8674,0;.868,2.0138,0;-.4327,-.2506,0;5.2858,.0024,0;5.2858,1.0024,0;5.7858,.5024,0;-2.8469,-2.0629,0;-2.3474,-2.9291,0;-3.0303,-2.7458,0;3.4783,2.1135,0;2.5273,2.4225,0;4.2858,.0024,0;4.2858,1.0024,0;.251,-2.4305,0;-.2486,-1.5642,0;5.0107,-3.2399,0;4.187,-3.5075,0;
Duplicates	ChEBI192805
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192805.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192805.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192805.sdf