CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108737 (9357)

Formula C₂₂H₂₉N₃O₅

MW 415.49

InChIKey XWXXVHYNTNIDBW-ORKIEBPJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 30

Number_Rings 2

Number_Bonds 60

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 8

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.04

logP 2.3144

PSA 127.76

MR 112.427

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -176.84644

PM7_Total_Energy_ev -5128.76649

PM7_Electronic_Energy_ev -47340.70352

PM7_Dipole_Debye 6.30679

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.825

PM7_LUMO_Energy_ev -0.879

PM7_COSMO_Area_square_ang 390.46

PM7_COSMO_Volue_cubic_ang 519.68

PM7_Electron_Affinity_ev 0.879

PM7_Ionization_Energy_ev 8.825

PM7_Energy_Gap_ev 7.946

PM7_Global_Hardness_ev 3.973

PM7_Global_Softness_ev 0.2516989680342311

PM7_Chemical_Potential_ev -4.852

PM7_Electronigativity_ev 4.852

PM7_Back_Donation_Energy_ev -0.99325

PM7_Electrophilicity_ev 2.962736471180468

OPENEYE_Name (2~{S})-2-[[(2~{R},3~{S})-3-hydroxy-4-(hydroxyamino)-2-(2-naphthylmethyl)-4-oxo-butanoyl]amino]-~{N},3,3-trimethyl-butanamide

SMILES c1ccc2cc(ccc2c1)CC(C(=O)NC(C(=O)NC)C(C)(C)C)C(C(=O)NO)O

Canonical_SMILES ONC(=O)[C@H]([C@H](C(=O)N[C@@H](C(C)(C)C)C(=O)NC)Cc1ccc2c(c1)cccc2)O

InChI 1/C22H29N3O5/c1-22(2,3)18(21(29)23-4)24-19(27)16(17(26)20(28)25-30)12-13-9-10-14-7-5-6-8-15(14)11-13/h5-11,16-18,26,30H,12H2,1-4H3,(H,23,29)(H,24,27)(H,25,28)/f/h23-25H

InChI_3D 1S/C22H29N3O5/c1-22(2,3)18(21(29)23-4)24-19(27)16(17(26)20(28)25-30)12-13-9-10-14-7-5-6-8-15(14)11-13/h5-11,16-18,26,30H,12H2,1-4H3,(H,23,29)(H,24,27)(H,25,28)/t16-,17+,18-/m1/s1

AuxInfo 1/1/N:14,15,16,17,1,2,3,4,6,5,7,18,10,8,9,19,21,20,11,13,12,22,23,24,25,29,26,28,27,30/E:(1,2,3)/F:m/E:m/rA:59cCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3s5;d4s7s8;s6d7;;;;;;;;s10;s11s18;s12;s13s19;s14s15s16s20;s12s17;s11s20;s13;d11;d12;d13;s21;s25;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s20;s21;s23;s24;s25;s29;s30;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;3.4748,.0022,0;2.6012,1.5124,0;1.7371,0,0;1.7358,1.0057,0;3.4735,1.0079,0;4.705,2.8743,0;5.5705,5.1065,0;6.5714,1.6427,0;2.9728,3.6058,0;4.3389,3.2402,0;3.3385,4.972,0;4.704,6.6063,0;4.3394,1.5081,0;5.2053,2.0084,0;4.7046,4.6063,0;6.0712,2.5086,0;3.8387,4.1061,0;5.5702,6.1065,0;5.2048,3.7404,0;6.0716,.7766,0;3.705,2.874,0;6.4366,4.6068,0;7.5714,1.643,0;6.9371,3.0088,0;6.5719,-.0893,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;3.9078,-.2479,0;2.5999,2.0124,0;2.7227,4.0388,0;3.2229,3.1729,0;2.5399,3.3557,0;3.906,2.9901,0;4.7719,3.4903,0;4.589,2.8072,0;3.7714,5.2221,0;2.9055,4.7218,0;3.0883,5.4049,0;4.9539,7.0394,0;4.4542,6.1732,0;4.271,6.8562,0;4.5895,1.0752,0;4.0893,1.9411,0;5.4554,1.5754,0;4.4545,5.0393,0;5.8211,2.9415,0;6.0031,6.3567,0;5.7048,3.7406,0;5.5716,.7764,0;7.3701,2.759,0;6.322,-.5224,0;

Duplicates CHEMBL108737

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108737.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108737.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108737.sdf

Formula	C₂₂H₂₉N₃O₅
MW	415.49
InChIKey	XWXXVHYNTNIDBW-ORKIEBPJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	30
Number_Rings	2
Number_Bonds	60
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	8
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.04
logP	2.3144
PSA	127.76
MR	112.427
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-176.84644
PM7_Total_Energy_ev	-5128.76649
PM7_Electronic_Energy_ev	-47340.70352
PM7_Dipole_Debye	6.30679
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.825
PM7_LUMO_Energy_ev	-0.879
PM7_COSMO_Area_square_ang	390.46
PM7_COSMO_Volue_cubic_ang	519.68
PM7_Electron_Affinity_ev	0.879
PM7_Ionization_Energy_ev	8.825
PM7_Energy_Gap_ev	7.946
PM7_Global_Hardness_ev	3.973
PM7_Global_Softness_ev	0.2516989680342311
PM7_Chemical_Potential_ev	-4.852
PM7_Electronigativity_ev	4.852
PM7_Back_Donation_Energy_ev	-0.99325
PM7_Electrophilicity_ev	2.962736471180468
OPENEYE_Name	(2~{S})-2-[[(2~{R},3~{S})-3-hydroxy-4-(hydroxyamino)-2-(2-naphthylmethyl)-4-oxo-butanoyl]amino]-~{N},3,3-trimethyl-butanamide
SMILES	c1ccc2cc(ccc2c1)CC(C(=O)NC(C(=O)NC)C(C)(C)C)C(C(=O)NO)O
Canonical_SMILES	ONC(=O)[C@H]([C@H](C(=O)N[C@@H](C(C)(C)C)C(=O)NC)Cc1ccc2c(c1)cccc2)O
InChI	1/C22H29N3O5/c1-22(2,3)18(21(29)23-4)24-19(27)16(17(26)20(28)25-30)12-13-9-10-14-7-5-6-8-15(14)11-13/h5-11,16-18,26,30H,12H2,1-4H3,(H,23,29)(H,24,27)(H,25,28)/f/h23-25H
InChI_3D	1S/C22H29N3O5/c1-22(2,3)18(21(29)23-4)24-19(27)16(17(26)20(28)25-30)12-13-9-10-14-7-5-6-8-15(14)11-13/h5-11,16-18,26,30H,12H2,1-4H3,(H,23,29)(H,24,27)(H,25,28)/t16-,17+,18-/m1/s1
AuxInfo	1/1/N:14,15,16,17,1,2,3,4,6,5,7,18,10,8,9,19,21,20,11,13,12,22,23,24,25,29,26,28,27,30/E:(1,2,3)/F:m/E:m/rA:59cCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3s5;d4s7s8;s6d7;;;;;;;;s10;s11s18;s12;s13s19;s14s15s16s20;s12s17;s11s20;s13;d11;d12;d13;s21;s25;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s20;s21;s23;s24;s25;s29;s30;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;3.4748,.0022,0;2.6012,1.5124,0;1.7371,0,0;1.7358,1.0057,0;3.4735,1.0079,0;4.705,2.8743,0;5.5705,5.1065,0;6.5714,1.6427,0;2.9728,3.6058,0;4.3389,3.2402,0;3.3385,4.972,0;4.704,6.6063,0;4.3394,1.5081,0;5.2053,2.0084,0;4.7046,4.6063,0;6.0712,2.5086,0;3.8387,4.1061,0;5.5702,6.1065,0;5.2048,3.7404,0;6.0716,.7766,0;3.705,2.874,0;6.4366,4.6068,0;7.5714,1.643,0;6.9371,3.0088,0;6.5719,-.0893,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;3.9078,-.2479,0;2.5999,2.0124,0;2.7227,4.0388,0;3.2229,3.1729,0;2.5399,3.3557,0;3.906,2.9901,0;4.7719,3.4903,0;4.589,2.8072,0;3.7714,5.2221,0;2.9055,4.7218,0;3.0883,5.4049,0;4.9539,7.0394,0;4.4542,6.1732,0;4.271,6.8562,0;4.5895,1.0752,0;4.0893,1.9411,0;5.4554,1.5754,0;4.4545,5.0393,0;5.8211,2.9415,0;6.0031,6.3567,0;5.7048,3.7406,0;5.5716,.7764,0;7.3701,2.759,0;6.322,-.5224,0;
Duplicates	CHEMBL108737
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108737.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108737.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108737.sdf