CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111051_p7 (11984)

Formula C₂₂H₃₀ClN₃O₅

MW 451.95

InChIKey CJKKHYGCZDXTCF-XBXBPLPCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 64

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.66

logP 1.9302

PSA 123.58

MR 121.73

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -215.54419

PM7_Total_Energy_ev -5410.11659

PM7_Electronic_Energy_ev -52229.40188

PM7_Dipole_Debye 4.76141

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.311

PM7_LUMO_Energy_ev -0.349

PM7_COSMO_Area_square_ang 400.96

PM7_COSMO_Volue_cubic_ang 528.09

PM7_Electron_Affinity_ev 0.349

PM7_Ionization_Energy_ev 9.311

PM7_Energy_Gap_ev 8.962

PM7_Global_Hardness_ev 4.481

PM7_Global_Softness_ev 0.2231644722160232

PM7_Chemical_Potential_ev -4.83

PM7_Electronigativity_ev 4.83

PM7_Back_Donation_Energy_ev -1.12025

PM7_Electrophilicity_ev 2.603090827940192

OPENEYE_Name 2-[2-[[[(2~{S})-1-[(2~{R})-2-azaniumyl-2-cyclohexyl-acetyl]pyrrolidine-2-carbonyl]amino]methyl]-4-chloro-phenoxy]acetate

SMILES c1cc(cc(c1OCC(=O)[O-])CNC(=O)C2CCCN2C(=O)C(C3CCCCC3)[NH3+])Cl

Canonical_SMILES OC(=O)COc1ccc(cc1CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](C1CCCCC1)[NH3+])Cl

InChI 1/C22H30ClN3O5/c23-16-8-9-18(31-13-19(27)28)15(11-16)12-25-21(29)17-7-4-10-26(17)22(30)20(24)14-5-2-1-3-6-14/h8-9,11,14,17,20H,1-7,10,12-13,24H2,(H,25,29)(H,27,28)/f/h24-25H

InChI_3D 1S/C22H30ClN3O5/c23-16-8-9-18(31-13-19(27)28)15(11-16)12-25-21(29)17-7-4-10-26(17)22(30)20(24)14-5-2-1-3-6-14/h8-9,11,14,17,20H,1-7,10,12-13,24H2,(H,25,29)(H,27,28)/p+1/t17-,20+/m0/s1

AuxInfo 1/1/N:10,11,12,13,15,16,14,2,1,17,3,20,21,19,4,6,18,5,9,22,7,8,31,24,25,23,28,29,26,27,30/E:(2,3)(5,6)(27,28)/F:m/E:m/rA:61cCCCCCCCCCCCCCCCCCCCCCCNN+NOOOO-OClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;;;;s10;s10;;s13;s11;s12;s13;s7s14;s15s16;s4;s9;s8s19;s8s17s18;s22;s7s20;d7;d8;d9;s9;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;s24;/rC:3.808,-1.6519,0;4.8132,-1.6544,0;4.8176,.0806,0;3.8124,.0831,0;3.3127,-.7831,0;5.3231,-.7882,0;1.8142,1.8173,0;.4981,3.2926,0;1.3083,-2.5101,0;.148,7.2868,0;-.6177,6.6435,0;1.0899,6.9508,0;;1.0015,0,0;-.4397,5.6542,0;1.2679,5.9615,0;-.3065,.9518,0;1.3133,.9518,0;.504,5.3082,0;3.3133,.9497,0;1.8105,-1.6454,0;-.3687,3.7913,0;.5008,1.5426,0;-.8673,2.9245,0;2.8142,1.8162,0;1.3151,2.6838,0;1.3634,3.7939,0;.3084,-2.5076,0;1.8062,-3.3774,0;2.3127,-.7806,0;6.3231,-.7907,0;3.5563,-2.0839,0;5.0608,-2.0888,0;5.0674,.5137,0;.3961,7.7209,0;-.2358,7.6072,0;-.8684,7.0761,0;-1.0871,6.4713,0;1.5899,6.953,0;1.174,7.4436,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.9397,5.6534,0;-.5267,5.1618,0;1.5211,5.5303,0;1.7368,6.135,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;.8888,4.9889,0;2.88,.7001,0;3.7466,1.1992,0;1.3781,-1.3943,0;2.2429,-1.8965,0;-.8021,4.0406,0;-1.3007,3.1738,0;-.4339,2.6751,0;3.0647,2.249,0;-1.1167,2.4911,0;

Duplicates CHEMBL111051_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111051_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111051_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111051_p7.sdf

Formula	C₂₂H₃₀ClN₃O₅
MW	451.95
InChIKey	CJKKHYGCZDXTCF-XBXBPLPCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	64
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.66
logP	1.9302
PSA	123.58
MR	121.73
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-215.54419
PM7_Total_Energy_ev	-5410.11659
PM7_Electronic_Energy_ev	-52229.40188
PM7_Dipole_Debye	4.76141
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.311
PM7_LUMO_Energy_ev	-0.349
PM7_COSMO_Area_square_ang	400.96
PM7_COSMO_Volue_cubic_ang	528.09
PM7_Electron_Affinity_ev	0.349
PM7_Ionization_Energy_ev	9.311
PM7_Energy_Gap_ev	8.962
PM7_Global_Hardness_ev	4.481
PM7_Global_Softness_ev	0.2231644722160232
PM7_Chemical_Potential_ev	-4.83
PM7_Electronigativity_ev	4.83
PM7_Back_Donation_Energy_ev	-1.12025
PM7_Electrophilicity_ev	2.603090827940192
OPENEYE_Name	2-[2-[[[(2~{S})-1-[(2~{R})-2-azaniumyl-2-cyclohexyl-acetyl]pyrrolidine-2-carbonyl]amino]methyl]-4-chloro-phenoxy]acetate
SMILES	c1cc(cc(c1OCC(=O)[O-])CNC(=O)C2CCCN2C(=O)C(C3CCCCC3)[NH3+])Cl
Canonical_SMILES	OC(=O)COc1ccc(cc1CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](C1CCCCC1)[NH3+])Cl
InChI	1/C22H30ClN3O5/c23-16-8-9-18(31-13-19(27)28)15(11-16)12-25-21(29)17-7-4-10-26(17)22(30)20(24)14-5-2-1-3-6-14/h8-9,11,14,17,20H,1-7,10,12-13,24H2,(H,25,29)(H,27,28)/f/h24-25H
InChI_3D	1S/C22H30ClN3O5/c23-16-8-9-18(31-13-19(27)28)15(11-16)12-25-21(29)17-7-4-10-26(17)22(30)20(24)14-5-2-1-3-6-14/h8-9,11,14,17,20H,1-7,10,12-13,24H2,(H,25,29)(H,27,28)/p+1/t17-,20+/m0/s1
AuxInfo	1/1/N:10,11,12,13,15,16,14,2,1,17,3,20,21,19,4,6,18,5,9,22,7,8,31,24,25,23,28,29,26,27,30/E:(2,3)(5,6)(27,28)/F:m/E:m/rA:61cCCCCCCCCCCCCCCCCCCCCCCNN+NOOOO-OClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;;;;s10;s10;;s13;s11;s12;s13;s7s14;s15s16;s4;s9;s8s19;s8s17s18;s22;s7s20;d7;d8;d9;s9;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;s24;/rC:3.808,-1.6519,0;4.8132,-1.6544,0;4.8176,.0806,0;3.8124,.0831,0;3.3127,-.7831,0;5.3231,-.7882,0;1.8142,1.8173,0;.4981,3.2926,0;1.3083,-2.5101,0;.148,7.2868,0;-.6177,6.6435,0;1.0899,6.9508,0;;1.0015,0,0;-.4397,5.6542,0;1.2679,5.9615,0;-.3065,.9518,0;1.3133,.9518,0;.504,5.3082,0;3.3133,.9497,0;1.8105,-1.6454,0;-.3687,3.7913,0;.5008,1.5426,0;-.8673,2.9245,0;2.8142,1.8162,0;1.3151,2.6838,0;1.3634,3.7939,0;.3084,-2.5076,0;1.8062,-3.3774,0;2.3127,-.7806,0;6.3231,-.7907,0;3.5563,-2.0839,0;5.0608,-2.0888,0;5.0674,.5137,0;.3961,7.7209,0;-.2358,7.6072,0;-.8684,7.0761,0;-1.0871,6.4713,0;1.5899,6.953,0;1.174,7.4436,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.9397,5.6534,0;-.5267,5.1618,0;1.5211,5.5303,0;1.7368,6.135,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;.8888,4.9889,0;2.88,.7001,0;3.7466,1.1992,0;1.3781,-1.3943,0;2.2429,-1.8965,0;-.8021,4.0406,0;-1.3007,3.1738,0;-.4339,2.6751,0;3.0647,2.249,0;-1.1167,2.4911,0;
Duplicates	CHEMBL111051_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111051_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111051_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111051_p7.sdf