CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189666 (103846)

Formula C₂₁H₁₉N₂O₅

MW 379.39

InChIKey BHLXTPHDSZUFHR-ZFNISQPONA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 48

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.18

logP 3.0837

PSA 111.62

MR 103.633

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -177.44955

PM7_Total_Energy_ev -4686.10099

PM7_Electronic_Energy_ev -38596.04855

PM7_Dipole_Debye 20.24454

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.359

PM7_LUMO_Energy_ev 1.686

PM7_COSMO_Area_square_ang 367.07

PM7_COSMO_Volue_cubic_ang 440.89

PM7_Electron_Affinity_ev -1.686

PM7_Ionization_Energy_ev 5.359

PM7_Energy_Gap_ev 7.045

PM7_Global_Hardness_ev 3.5225

PM7_Global_Softness_ev 0.28388928317955997

PM7_Chemical_Potential_ev -1.8365

PM7_Electronigativity_ev 1.8365

PM7_Back_Donation_Energy_ev -0.880625

PM7_Electrophilicity_ev 0.47874127040454223

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

SMILES c1ccc(cc1)Cn2c3cccc(c3c(c2CC)C(=O)C(=O)N)OCC(=O)[O-]

Canonical_SMILES CCc1c(C(=O)C(=O)N)c2c(n1Cc1ccccc1)cccc2OCC(=O)O

InChI 1/C21H20N2O5/c1-2-14-19(20(26)21(22)27)18-15(9-6-10-16(18)28-12-17(24)25)23(14)11-13-7-4-3-5-8-13/h3-10H,2,11-12H2,1H3,(H2,22,27)(H,24,25)/p-1/fC21H19N2O5/h22H2/q-1

InChI_3D 1S/C21H20N2O5/c1-2-14-19(20(26)21(22)27)18-15(9-6-10-16(18)28-12-17(24)25)23(14)11-13-7-4-3-5-8-13/h3-10H,2,11-12H2,1H3,(H2,22,27)(H,24,25)

AuxInfo 1/1/N:18,20,1,2,3,4,5,6,7,8,19,21,11,14,12,13,17,9,10,15,16,23,22,24,27,25,26,28/E:(4,5)(7,8)(24,25)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCCCNNO-OOOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;s9;d5s6;s7d9;d8s9;d10;s10;s15;;;s11;s14s18;s17;s12s14s19;s16;s17;d15;d16;d17;s13s21;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s18;s19;s19;s20;s20;s21;s21;s23;s23;/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;3.0028,2.268,0;4.2858,.5024,0;.0012,-1.9973,0;2.6938,1.3169,0;4.5216,-3.1359,0;-1.7309,-1.9964,0;2.5653,-2.72,0;4.8818,-1.4417,0;-.8656,-3.4969,0;.8675,-1.4978,0;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;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 ChEBI189666

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189666.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189666.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189666.sdf

Formula	C₂₁H₁₉N₂O₅
MW	379.39
InChIKey	BHLXTPHDSZUFHR-ZFNISQPONA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	48
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.18
logP	3.0837
PSA	111.62
MR	103.633
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-177.44955
PM7_Total_Energy_ev	-4686.10099
PM7_Electronic_Energy_ev	-38596.04855
PM7_Dipole_Debye	20.24454
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.359
PM7_LUMO_Energy_ev	1.686
PM7_COSMO_Area_square_ang	367.07
PM7_COSMO_Volue_cubic_ang	440.89
PM7_Electron_Affinity_ev	-1.686
PM7_Ionization_Energy_ev	5.359
PM7_Energy_Gap_ev	7.045
PM7_Global_Hardness_ev	3.5225
PM7_Global_Softness_ev	0.28388928317955997
PM7_Chemical_Potential_ev	-1.8365
PM7_Electronigativity_ev	1.8365
PM7_Back_Donation_Energy_ev	-0.880625
PM7_Electrophilicity_ev	0.47874127040454223
OPENEYE_Name	2-(1-benzyl-2-ethyl-3-oxamoyl-indol-4-yl)oxyacetate
SMILES	c1ccc(cc1)Cn2c3cccc(c3c(c2CC)C(=O)C(=O)N)OCC(=O)[O-]
Canonical_SMILES	CCc1c(C(=O)C(=O)N)c2c(n1Cc1ccccc1)cccc2OCC(=O)O
InChI	1/C21H20N2O5/c1-2-14-19(20(26)21(22)27)18-15(9-6-10-16(18)28-12-17(24)25)23(14)11-13-7-4-3-5-8-13/h3-10H,2,11-12H2,1H3,(H2,22,27)(H,24,25)/p-1/fC21H19N2O5/h22H2/q-1
InChI_3D	1S/C21H20N2O5/c1-2-14-19(20(26)21(22)27)18-15(9-6-10-16(18)28-12-17(24)25)23(14)11-13-7-4-3-5-8-13/h3-10H,2,11-12H2,1H3,(H2,22,27)(H,24,25)
AuxInfo	1/1/N:18,20,1,2,3,4,5,6,7,8,19,21,11,14,12,13,17,9,10,15,16,23,22,24,27,25,26,28/E:(4,5)(7,8)(24,25)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCCCNNO-OOOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;s9;d5s6;s7d9;d8s9;d10;s10;s15;;;s11;s14s18;s17;s12s14s19;s16;s17;d15;d16;d17;s13s21;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s18;s19;s19;s20;s20;s21;s21;s23;s23;/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;3.0028,2.268,0;4.2858,.5024,0;.0012,-1.9973,0;2.6938,1.3169,0;4.5216,-3.1359,0;-1.7309,-1.9964,0;2.5653,-2.72,0;4.8818,-1.4417,0;-.8656,-3.4969,0;.8675,-1.4978,0;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;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	ChEBI189666
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189666.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189666.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189666.sdf