CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108717_p0 (9337)

Formula C₂₂H₃₁ClN₄O₄

MW 450.96

InChIKey FWIBHIYGJBNQCZ-MSHHZIMBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 64

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 8

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.7

logP 3.4483

PSA 127.75

MR 121.607

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -176.2905

PM7_Total_Energy_ev -5314.90513

PM7_Electronic_Energy_ev -51722.29551

PM7_Dipole_Debye 6.57256

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.206

PM7_LUMO_Energy_ev -0.251

PM7_COSMO_Area_square_ang 409.36

PM7_COSMO_Volue_cubic_ang 550.49

PM7_Electron_Affinity_ev 0.251

PM7_Ionization_Energy_ev 9.206

PM7_Energy_Gap_ev 8.955

PM7_Global_Hardness_ev 4.4775

PM7_Global_Softness_ev 0.22333891680625348

PM7_Chemical_Potential_ev -4.7285

PM7_Electronigativity_ev 4.7285

PM7_Back_Donation_Energy_ev -1.119375

PM7_Electrophilicity_ev 2.4967852875488554

OPENEYE_Name (2~{S})-1-[(2~{R})-2-amino-2-cyclohexyl-acetyl]-~{N}-[[2-(2-amino-2-oxo-ethoxy)-5-chloro-phenyl]methyl]pyrrolidine-2-carboxamide

SMILES c1cc(cc(c1OCC(=O)N)CNC(=O)C2CCCN2C(=O)C(C3CCCCC3)N)Cl

Canonical_SMILES NC(=O)COc1ccc(cc1CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](C1CCCCC1)N)Cl

InChI 1/C22H31ClN4O4/c23-16-8-9-18(31-13-19(24)28)15(11-16)12-26-21(29)17-7-4-10-27(17)22(30)20(25)14-5-2-1-3-6-14/h8-9,11,14,17,20H,1-7,10,12-13,25H2,(H2,24,28)(H,26,29)/f/h26H,24H2

InChI_3D 1S/C22H31ClN4O4/c23-16-8-9-18(31-13-19(24)28)15(11-16)12-26-21(29)17-7-4-10-27(17)22(30)20(25)14-5-2-1-3-6-14/h8-9,11,14,17,20H,1-7,10,12-13,25H2,(H2,24,28)(H,26,29)/t17-,20+/m0/s1

AuxInfo 1/1/N:10,11,12,13,15,16,14,2,1,17,3,20,21,19,4,6,18,5,9,22,7,8,31,24,25,26,23,29,27,28,30/E:(2,3)(5,6)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;;;;s10;s10;;s13;s11;s12;s13;s7s14;s15s16;s4;s9;s8s19;s8s17s18;s9;s22;s7s20;d7;d8;d9;s5s21;s6;s1;s2;s3;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s20;s21;s21;s22;s24;s24;s25;s25;s26;/rC:5.3153,-.7838,0;4.813,-1.6545,0;3.3101,-.7876,0;3.8124,.0831,0;4.8124,.0806,0;3.8079,-1.6608,0;1.8142,1.8173,0;.4981,3.2926,0;7.3121,.9476,0;-3.8642,4.3079,0;-3.2209,3.5422,0;-3.5282,5.2498,0;;1.0015,0,0;-2.2316,3.7203,0;-2.5388,5.4278,0;-.3065,.9518,0;1.3133,.9518,0;-1.8855,4.664,0;3.3133,.9497,0;6.3121,.9472,0;-.3687,3.7913,0;.5008,1.5426,0;7.8124,.0818,0;.13,4.6581,0;2.8142,1.8162,0;1.3151,2.6838,0;1.3634,3.7939,0;7.8117,1.8138,0;5.3121,.9468,0;3.3082,-2.5271,0;5.8153,-.7829,0;5.0644,-2.0867,0;2.8101,-.7863,0;-4.2983,4.556,0;-4.1846,3.9241,0;-3.6535,3.2916,0;-3.0487,3.0728,0;-3.5304,5.7498,0;-4.021,5.334,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-2.2308,3.2203,0;-1.7392,3.6332,0;-2.1077,5.681,0;-2.7124,5.8967,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;-1.5662,5.0487,0;2.88,.7001,0;3.7466,1.1992,0;6.3119,1.4472,0;6.3123,.4472,0;-.618,3.3579,0;7.5626,-.3514,0;8.3124,.082,0;-.1206,5.0907,0;.63,4.6588,0;3.0647,2.249,0;

Duplicates CHEMBL108717_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108717_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108717_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108717_p0.sdf

Formula	C₂₂H₃₁ClN₄O₄
MW	450.96
InChIKey	FWIBHIYGJBNQCZ-MSHHZIMBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	64
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	8
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.7
logP	3.4483
PSA	127.75
MR	121.607
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-176.2905
PM7_Total_Energy_ev	-5314.90513
PM7_Electronic_Energy_ev	-51722.29551
PM7_Dipole_Debye	6.57256
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.206
PM7_LUMO_Energy_ev	-0.251
PM7_COSMO_Area_square_ang	409.36
PM7_COSMO_Volue_cubic_ang	550.49
PM7_Electron_Affinity_ev	0.251
PM7_Ionization_Energy_ev	9.206
PM7_Energy_Gap_ev	8.955
PM7_Global_Hardness_ev	4.4775
PM7_Global_Softness_ev	0.22333891680625348
PM7_Chemical_Potential_ev	-4.7285
PM7_Electronigativity_ev	4.7285
PM7_Back_Donation_Energy_ev	-1.119375
PM7_Electrophilicity_ev	2.4967852875488554
OPENEYE_Name	(2~{S})-1-[(2~{R})-2-amino-2-cyclohexyl-acetyl]-~{N}-[[2-(2-amino-2-oxo-ethoxy)-5-chloro-phenyl]methyl]pyrrolidine-2-carboxamide
SMILES	c1cc(cc(c1OCC(=O)N)CNC(=O)C2CCCN2C(=O)C(C3CCCCC3)N)Cl
Canonical_SMILES	NC(=O)COc1ccc(cc1CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](C1CCCCC1)N)Cl
InChI	1/C22H31ClN4O4/c23-16-8-9-18(31-13-19(24)28)15(11-16)12-26-21(29)17-7-4-10-27(17)22(30)20(25)14-5-2-1-3-6-14/h8-9,11,14,17,20H,1-7,10,12-13,25H2,(H2,24,28)(H,26,29)/f/h26H,24H2
InChI_3D	1S/C22H31ClN4O4/c23-16-8-9-18(31-13-19(24)28)15(11-16)12-26-21(29)17-7-4-10-27(17)22(30)20(25)14-5-2-1-3-6-14/h8-9,11,14,17,20H,1-7,10,12-13,25H2,(H2,24,28)(H,26,29)/t17-,20+/m0/s1
AuxInfo	1/1/N:10,11,12,13,15,16,14,2,1,17,3,20,21,19,4,6,18,5,9,22,7,8,31,24,25,26,23,29,27,28,30/E:(2,3)(5,6)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;;;;s10;s10;;s13;s11;s12;s13;s7s14;s15s16;s4;s9;s8s19;s8s17s18;s9;s22;s7s20;d7;d8;d9;s5s21;s6;s1;s2;s3;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s20;s21;s21;s22;s24;s24;s25;s25;s26;/rC:5.3153,-.7838,0;4.813,-1.6545,0;3.3101,-.7876,0;3.8124,.0831,0;4.8124,.0806,0;3.8079,-1.6608,0;1.8142,1.8173,0;.4981,3.2926,0;7.3121,.9476,0;-3.8642,4.3079,0;-3.2209,3.5422,0;-3.5282,5.2498,0;;1.0015,0,0;-2.2316,3.7203,0;-2.5388,5.4278,0;-.3065,.9518,0;1.3133,.9518,0;-1.8855,4.664,0;3.3133,.9497,0;6.3121,.9472,0;-.3687,3.7913,0;.5008,1.5426,0;7.8124,.0818,0;.13,4.6581,0;2.8142,1.8162,0;1.3151,2.6838,0;1.3634,3.7939,0;7.8117,1.8138,0;5.3121,.9468,0;3.3082,-2.5271,0;5.8153,-.7829,0;5.0644,-2.0867,0;2.8101,-.7863,0;-4.2983,4.556,0;-4.1846,3.9241,0;-3.6535,3.2916,0;-3.0487,3.0728,0;-3.5304,5.7498,0;-4.021,5.334,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-2.2308,3.2203,0;-1.7392,3.6332,0;-2.1077,5.681,0;-2.7124,5.8967,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;-1.5662,5.0487,0;2.88,.7001,0;3.7466,1.1992,0;6.3119,1.4472,0;6.3123,.4472,0;-.618,3.3579,0;7.5626,-.3514,0;8.3124,.082,0;-.1206,5.0907,0;.63,4.6588,0;3.0647,2.249,0;
Duplicates	CHEMBL108717_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108717_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108717_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108717_p0.sdf