CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189513 (2531600)

Formula C₂₆H₃₇ClN₂O₇

MW 525.04

InChIKey LTXVHFMULICVHY-OZPCLNHUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 36

Number_Rings 1

Number_Bonds 73

Rotat_Bonds 18

Unbranched_Chain 5

Chiral_Centers 3

ONatoms 9

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 4.91

logP 4.7465

PSA 134.02

MR 137.608

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -311.87254

PM7_Total_Energy_ev -6400.54986

PM7_Electronic_Energy_ev -64257.29805

PM7_Dipole_Debye 2.89231

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.606

PM7_LUMO_Energy_ev -0.58

PM7_COSMO_Area_square_ang 501.77

PM7_COSMO_Volue_cubic_ang 659.24

PM7_Electron_Affinity_ev 0.58

PM7_Ionization_Energy_ev 9.606

PM7_Energy_Gap_ev 9.026

PM7_Global_Hardness_ev 4.513

PM7_Global_Softness_ev 0.22158209616662974

PM7_Chemical_Potential_ev -5.093

PM7_Electronigativity_ev 5.093

PM7_Back_Donation_Energy_ev -1.12825

PM7_Electrophilicity_ev 2.873770108575227

OPENEYE_Name [(1~{R},2~{S})-1-[(1~{S})-2-[[(~{Z})-4-amino-3-chloro-4-oxo-but-2-enyl]amino]-1-methyl-2-oxo-ethoxy]carbonyl-2-methyl-butyl] 2-methoxy-6-pentyl-benzoate

SMILES c1cc(c(c(c1)OC)C(=O)OC(C(=O)OC(C(=O)NCC=C(C(=O)N)Cl)C)C(C)CC)CCCCC

Canonical_SMILES CCCCCc1cccc(c1C(=O)O[C@@H](C(=O)O[C@H](C(=O)NC/C=C(/C(=O)N)Cl)C)[C@H](CC)C)OC

InChI 1/C26H37ClN2O7/c1-6-8-9-11-18-12-10-13-20(34-5)21(18)25(32)36-22(16(3)7-2)26(33)35-17(4)24(31)29-15-14-19(27)23(28)30/h10,12-14,16-17,22H,6-9,11,15H2,1-5H3,(H2,28,30)(H,29,31)/f/h29H,28H2

InChI_3D 1S/C26H37ClN2O7/c1-6-8-9-11-18-12-10-13-20(34-5)21(18)25(32)36-22(16(3)7-2)26(33)35-17(4)24(31)29-15-14-19(27)23(28)30/h10,12-14,16-17,22H,6-9,11,15H2,1-5H3,(H2,28,30)(H,29,31)/b19-14-/t16-,17-,22+/m0/s1

AuxInfo 1/1/N:13,14,16,15,17,20,21,23,22,1,18,2,3,7,19,26,24,5,9,6,4,25,10,11,8,12,36,27,28,30,31,29,32,33,35,34/F:m/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;s4;w7;s9;;;;;;;;s5;s7;s13;s14;s18;s20s22;s11s15;s12;s16s21s25;s10;s11s19;d8;d10;d11;d12;s6s17;s8s25;s12s24;s9;s1;s2;s3;s7;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s27;s27;s28;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;5.4788,5.9891,0;1.735,2.0001,0;5.4818,6.9891,0;4.6172,7.4917,0;3.7409,3.9942,0;3.1029,2.6301,0;5.194,-2.0088,0;1.1131,6.1001,0;5.47,2.9891,0;1.2405,3.8676,0;-.866,3.5104,0;1.7328,-.0038,0;4.6113,5.4917,0;4.3287,-1.5075,0;1.6106,5.2326,0;2.5981,-.505,0;3.4634,-1.0063,0;4.6054,3.4917,0;2.6054,3.4976,0;2.108,4.3651,0;4.6202,8.4917,0;3.7438,4.9942,0;2.5995,1.4976,0;3.7497,6.9942,0;2.8734,3.4968,0;2.6003,1.7655,0;0,3.0104,0;1.7379,3.0001,0;4.1029,2.6271,0;6.3493,7.4866,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;5.9111,5.7378,0;5.4446,-1.5761,0;4.9434,-2.4414,0;5.6266,-2.2594,0;1.5469,6.3488,0;.6794,5.8514,0;.8644,6.5338,0;5.2187,2.5569,0;5.9023,2.7379,0;5.7213,3.4214,0;1.4892,3.4339,0;.9918,4.3014,0;.8068,3.6189,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;1.9834,.4289,0;1.4822,-.4364,0;4.8601,5.0579,0;4.3626,5.9254,0;4.0781,-1.9402,0;4.5793,-1.0749,0;2.0443,5.4813,0;1.1768,4.9839,0;2.8487,-.0724,0;2.3475,-.9377,0;3.714,-.5736,0;3.2128,-1.4389,0;4.8567,3.924,0;3.0392,3.7463,0;2.5417,4.6138,0;5.0539,8.7404,0;4.1879,8.7429,0;3.3116,5.2455,0;

Duplicates CHEMBL5189513;CHEMBL5200319

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189513.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189513.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189513.sdf

Formula	C₂₆H₃₇ClN₂O₇
MW	525.04
InChIKey	LTXVHFMULICVHY-OZPCLNHUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	36
Number_Rings	1
Number_Bonds	73
Rotat_Bonds	18
Unbranched_Chain	5
Chiral_Centers	3
ONatoms	9
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	4.91
logP	4.7465
PSA	134.02
MR	137.608
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-311.87254
PM7_Total_Energy_ev	-6400.54986
PM7_Electronic_Energy_ev	-64257.29805
PM7_Dipole_Debye	2.89231
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.606
PM7_LUMO_Energy_ev	-0.58
PM7_COSMO_Area_square_ang	501.77
PM7_COSMO_Volue_cubic_ang	659.24
PM7_Electron_Affinity_ev	0.58
PM7_Ionization_Energy_ev	9.606
PM7_Energy_Gap_ev	9.026
PM7_Global_Hardness_ev	4.513
PM7_Global_Softness_ev	0.22158209616662974
PM7_Chemical_Potential_ev	-5.093
PM7_Electronigativity_ev	5.093
PM7_Back_Donation_Energy_ev	-1.12825
PM7_Electrophilicity_ev	2.873770108575227
OPENEYE_Name	[(1~{R},2~{S})-1-[(1~{S})-2-[[(~{Z})-4-amino-3-chloro-4-oxo-but-2-enyl]amino]-1-methyl-2-oxo-ethoxy]carbonyl-2-methyl-butyl] 2-methoxy-6-pentyl-benzoate
SMILES	c1cc(c(c(c1)OC)C(=O)OC(C(=O)OC(C(=O)NCC=C(C(=O)N)Cl)C)C(C)CC)CCCCC
Canonical_SMILES	CCCCCc1cccc(c1C(=O)O[C@@H](C(=O)O[C@H](C(=O)NC/C=C(/C(=O)N)Cl)C)[C@H](CC)C)OC
InChI	1/C26H37ClN2O7/c1-6-8-9-11-18-12-10-13-20(34-5)21(18)25(32)36-22(16(3)7-2)26(33)35-17(4)24(31)29-15-14-19(27)23(28)30/h10,12-14,16-17,22H,6-9,11,15H2,1-5H3,(H2,28,30)(H,29,31)/f/h29H,28H2
InChI_3D	1S/C26H37ClN2O7/c1-6-8-9-11-18-12-10-13-20(34-5)21(18)25(32)36-22(16(3)7-2)26(33)35-17(4)24(31)29-15-14-19(27)23(28)30/h10,12-14,16-17,22H,6-9,11,15H2,1-5H3,(H2,28,30)(H,29,31)/b19-14-/t16-,17-,22+/m0/s1
AuxInfo	1/1/N:13,14,16,15,17,20,21,23,22,1,18,2,3,7,19,26,24,5,9,6,4,25,10,11,8,12,36,27,28,30,31,29,32,33,35,34/F:m/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;s4;w7;s9;;;;;;;;s5;s7;s13;s14;s18;s20s22;s11s15;s12;s16s21s25;s10;s11s19;d8;d10;d11;d12;s6s17;s8s25;s12s24;s9;s1;s2;s3;s7;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s27;s27;s28;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;5.4788,5.9891,0;1.735,2.0001,0;5.4818,6.9891,0;4.6172,7.4917,0;3.7409,3.9942,0;3.1029,2.6301,0;5.194,-2.0088,0;1.1131,6.1001,0;5.47,2.9891,0;1.2405,3.8676,0;-.866,3.5104,0;1.7328,-.0038,0;4.6113,5.4917,0;4.3287,-1.5075,0;1.6106,5.2326,0;2.5981,-.505,0;3.4634,-1.0063,0;4.6054,3.4917,0;2.6054,3.4976,0;2.108,4.3651,0;4.6202,8.4917,0;3.7438,4.9942,0;2.5995,1.4976,0;3.7497,6.9942,0;2.8734,3.4968,0;2.6003,1.7655,0;0,3.0104,0;1.7379,3.0001,0;4.1029,2.6271,0;6.3493,7.4866,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;5.9111,5.7378,0;5.4446,-1.5761,0;4.9434,-2.4414,0;5.6266,-2.2594,0;1.5469,6.3488,0;.6794,5.8514,0;.8644,6.5338,0;5.2187,2.5569,0;5.9023,2.7379,0;5.7213,3.4214,0;1.4892,3.4339,0;.9918,4.3014,0;.8068,3.6189,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;1.9834,.4289,0;1.4822,-.4364,0;4.8601,5.0579,0;4.3626,5.9254,0;4.0781,-1.9402,0;4.5793,-1.0749,0;2.0443,5.4813,0;1.1768,4.9839,0;2.8487,-.0724,0;2.3475,-.9377,0;3.714,-.5736,0;3.2128,-1.4389,0;4.8567,3.924,0;3.0392,3.7463,0;2.5417,4.6138,0;5.0539,8.7404,0;4.1879,8.7429,0;3.3116,5.2455,0;
Duplicates	CHEMBL5189513;CHEMBL5200319
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189513.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189513.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189513.sdf