CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196028 (2538789)

Formula C₃₄H₄₃ClN₆O₅S

MW 683.26

InChIKey AWJKGEZYYPGMRT-WJTSXEEINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 90

Number_Heavy_Atoms 47

Number_Rings 3

Number_Bonds 92

Rotat_Bonds 22

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 11

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 3.4

logP 5.3415

PSA 186.63

MR 183.531

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -202.79273

PM7_Total_Energy_ev -7796.51055

PM7_Electronic_Energy_ev -86240.93054

PM7_Dipole_Debye 5.19199

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.392

PM7_LUMO_Energy_ev -1.035

PM7_COSMO_Area_square_ang 638.61

PM7_COSMO_Volue_cubic_ang 839.88

PM7_Electron_Affinity_ev 1.035

PM7_Ionization_Energy_ev 9.392

PM7_Energy_Gap_ev 8.357

PM7_Global_Hardness_ev 4.1785

PM7_Global_Softness_ev 0.23932033026205576

PM7_Chemical_Potential_ev -5.2135

PM7_Electronigativity_ev 5.2135

PM7_Back_Donation_Energy_ev -1.044625

PM7_Electrophilicity_ev 3.2524329603924853

OPENEYE_Name (2~{S})-~{N}-[(1~{S})-1-benzyl-2-[[4-(4-methylthiazol-5-yl)phenyl]methylamino]-2-oxo-ethyl]-~{N}'-~{tert}-butyl-2-[3-[(2-chloroacetyl)amino]propanoylamino]pentanediamide

SMILES c1ccc(cc1)CC(C(=O)NCc2ccc(cc2)c3c(ncs3)C)NC(=O)C(CCC(=O)NC(C)(C)C)NC(=O)CCNC(=O)CCl

Canonical_SMILES ClCC(=O)NCCC(=O)N[C@H](C(=O)N[C@H](C(=O)NCc1ccc(cc1)c1scnc1C)Cc1ccccc1)CCC(=O)NC(C)(C)C

InChI 1/C34H43ClN6O5S/c1-22-31(47-21-38-22)25-12-10-24(11-13-25)20-37-32(45)27(18-23-8-6-5-7-9-23)40-33(46)26(14-15-29(43)41-34(2,3)4)39-28(42)16-17-36-30(44)19-35/h5-13,21,26-27H,14-20H2,1-4H3,(H,36,44)(H,37,45)(H,39,42)(H,40,46)(H,41,43)/f/h36-37,39-41H

InChI_3D 1S/C34H43ClN6O5S/c1-22-31(47-21-38-22)25-12-10-24(11-13-25)20-37-32(45)27(18-23-8-6-5-7-9-23)40-33(46)26(14-15-29(43)41-34(2,3)4)39-28(42)16-17-36-30(44)19-35/h5-13,21,26-27H,14-20H2,1-4H3,(H,36,44)(H,37,45)(H,39,42)(H,40,46)(H,41,43)/t26-,27-/m0/s1

AuxInfo 1/1/N:21,22,23,24,1,2,3,6,7,8,9,4,5,30,28,27,31,25,29,26,10,15,12,13,11,33,32,16,17,18,14,19,20,34,47,37,36,35,38,39,40,41,42,43,44,45,46/E:(2,3,4)(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:90cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;;s4d5;d6s7;s8d9;s11;d14;;;;;;s15;;;;s12;s13;s16;s17;s18;s28;s27;s19s25;s20s30;s22s23s24;d10s15;s19s26;s18s31;s16s33;s20s32;s17s34;d16;d17;d18;d19;d20;s10s14;s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s33;s36;s37;s38;s39;s40;/rC:-4.9939,7.5997,0;-5.9726,7.3942,0;-4.3223,6.8587,0;-1.4631,2.2392,0;-1.9986,.589,0;-6.2829,6.4381,0;-4.6326,5.9026,0;-2.4193,2.5495,0;-2.9548,.8992,0;1.3131,.9519,0;-1.2577,1.2606,0;-5.6144,5.6874,0;-3.1699,1.8811,0;-.3065,.9519,0;;-7.4663,-.0196,0;-10.6806,2.6004,0;-7.7229,-3.616,0;-5.2806,3.4764,0;-7.5185,2.6256,0;-.5889,-.8082,0;-12.7913,4.1958,0;-12.1487,2.9359,0;-11.5314,4.8383,0;-5.9231,4.7363,0;-4.1211,2.1897,0;-7.775,-.9708,0;-9.7295,2.2917,0;-8.0315,-4.5672,0;-8.7783,1.9831,0;-8.0836,-1.922,0;-6.2317,3.7851,0;-7.8271,1.6744,0;-11.8401,3.8871,0;1.0014,0,0;-5.0723,2.4984,0;-8.3923,-2.8731,0;-8.1358,.7233,0;-6.5404,2.8339,0;-10.8889,3.5785,0;-6.4883,.1887,0;-11.4235,1.931,0;-6.7448,-3.4077,0;-4.5377,4.1458,0;-8.1879,3.3685,0;.5007,1.5426,0;-8.3402,-5.5184,0;-4.8396,8.0753,0;-6.3068,7.7661,0;-3.8334,6.9636,0;-1.0912,2.5734,0;-1.8938,.1001,0;-6.7722,6.3354,0;-4.2968,5.5321,0;-2.522,3.0388,0;-3.3252,.5634,0;1.7888,1.1058,0;-.1847,-1.1027,0;-.993,-.5138,0;-.8833,-1.2124,0;-12.6369,4.6713,0;-12.9456,3.7202,0;-13.2669,4.3501,0;-12.6243,3.0903,0;-11.6732,2.7816,0;-12.3031,2.4603,0;-11.0559,4.684,0;-12.007,4.9926,0;-11.3771,5.3139,0;-6.3987,4.8906,0;-5.4475,4.5819,0;-3.9668,2.6653,0;-4.2754,1.7141,0;-8.2506,-.8165,0;-7.2994,-1.1251,0;-9.8838,1.8162,0;-9.5751,2.7673,0;-7.5559,-4.7215,0;-8.5071,-4.4129,0;-8.9326,1.5075,0;-8.624,2.4587,0;-8.5592,-1.7676,0;-7.608,-2.0763,0;-6.7073,3.9394,0;-7.3515,1.5201,0;-5.4437,2.1637,0;-8.8813,-2.9773,0;-8.6248,.6191,0;-6.2057,2.4625,0;-10.5175,3.9132,0;

Duplicates CHEMBL5196028

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196028.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196028.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196028.sdf

Formula	C₃₄H₄₃ClN₆O₅S
MW	683.26
InChIKey	AWJKGEZYYPGMRT-WJTSXEEINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	90
Number_Heavy_Atoms	47
Number_Rings	3
Number_Bonds	92
Rotat_Bonds	22
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	11
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	3.4
logP	5.3415
PSA	186.63
MR	183.531
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-202.79273
PM7_Total_Energy_ev	-7796.51055
PM7_Electronic_Energy_ev	-86240.93054
PM7_Dipole_Debye	5.19199
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.392
PM7_LUMO_Energy_ev	-1.035
PM7_COSMO_Area_square_ang	638.61
PM7_COSMO_Volue_cubic_ang	839.88
PM7_Electron_Affinity_ev	1.035
PM7_Ionization_Energy_ev	9.392
PM7_Energy_Gap_ev	8.357
PM7_Global_Hardness_ev	4.1785
PM7_Global_Softness_ev	0.23932033026205576
PM7_Chemical_Potential_ev	-5.2135
PM7_Electronigativity_ev	5.2135
PM7_Back_Donation_Energy_ev	-1.044625
PM7_Electrophilicity_ev	3.2524329603924853
OPENEYE_Name	(2~{S})-~{N}-[(1~{S})-1-benzyl-2-[[4-(4-methylthiazol-5-yl)phenyl]methylamino]-2-oxo-ethyl]-~{N}'-~{tert}-butyl-2-[3-[(2-chloroacetyl)amino]propanoylamino]pentanediamide
SMILES	c1ccc(cc1)CC(C(=O)NCc2ccc(cc2)c3c(ncs3)C)NC(=O)C(CCC(=O)NC(C)(C)C)NC(=O)CCNC(=O)CCl
Canonical_SMILES	ClCC(=O)NCCC(=O)N[C@H](C(=O)N[C@H](C(=O)NCc1ccc(cc1)c1scnc1C)Cc1ccccc1)CCC(=O)NC(C)(C)C
InChI	1/C34H43ClN6O5S/c1-22-31(47-21-38-22)25-12-10-24(11-13-25)20-37-32(45)27(18-23-8-6-5-7-9-23)40-33(46)26(14-15-29(43)41-34(2,3)4)39-28(42)16-17-36-30(44)19-35/h5-13,21,26-27H,14-20H2,1-4H3,(H,36,44)(H,37,45)(H,39,42)(H,40,46)(H,41,43)/f/h36-37,39-41H
InChI_3D	1S/C34H43ClN6O5S/c1-22-31(47-21-38-22)25-12-10-24(11-13-25)20-37-32(45)27(18-23-8-6-5-7-9-23)40-33(46)26(14-15-29(43)41-34(2,3)4)39-28(42)16-17-36-30(44)19-35/h5-13,21,26-27H,14-20H2,1-4H3,(H,36,44)(H,37,45)(H,39,42)(H,40,46)(H,41,43)/t26-,27-/m0/s1
AuxInfo	1/1/N:21,22,23,24,1,2,3,6,7,8,9,4,5,30,28,27,31,25,29,26,10,15,12,13,11,33,32,16,17,18,14,19,20,34,47,37,36,35,38,39,40,41,42,43,44,45,46/E:(2,3,4)(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:90cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;;s4d5;d6s7;s8d9;s11;d14;;;;;;s15;;;;s12;s13;s16;s17;s18;s28;s27;s19s25;s20s30;s22s23s24;d10s15;s19s26;s18s31;s16s33;s20s32;s17s34;d16;d17;d18;d19;d20;s10s14;s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s33;s36;s37;s38;s39;s40;/rC:-4.9939,7.5997,0;-5.9726,7.3942,0;-4.3223,6.8587,0;-1.4631,2.2392,0;-1.9986,.589,0;-6.2829,6.4381,0;-4.6326,5.9026,0;-2.4193,2.5495,0;-2.9548,.8992,0;1.3131,.9519,0;-1.2577,1.2606,0;-5.6144,5.6874,0;-3.1699,1.8811,0;-.3065,.9519,0;;-7.4663,-.0196,0;-10.6806,2.6004,0;-7.7229,-3.616,0;-5.2806,3.4764,0;-7.5185,2.6256,0;-.5889,-.8082,0;-12.7913,4.1958,0;-12.1487,2.9359,0;-11.5314,4.8383,0;-5.9231,4.7363,0;-4.1211,2.1897,0;-7.775,-.9708,0;-9.7295,2.2917,0;-8.0315,-4.5672,0;-8.7783,1.9831,0;-8.0836,-1.922,0;-6.2317,3.7851,0;-7.8271,1.6744,0;-11.8401,3.8871,0;1.0014,0,0;-5.0723,2.4984,0;-8.3923,-2.8731,0;-8.1358,.7233,0;-6.5404,2.8339,0;-10.8889,3.5785,0;-6.4883,.1887,0;-11.4235,1.931,0;-6.7448,-3.4077,0;-4.5377,4.1458,0;-8.1879,3.3685,0;.5007,1.5426,0;-8.3402,-5.5184,0;-4.8396,8.0753,0;-6.3068,7.7661,0;-3.8334,6.9636,0;-1.0912,2.5734,0;-1.8938,.1001,0;-6.7722,6.3354,0;-4.2968,5.5321,0;-2.522,3.0388,0;-3.3252,.5634,0;1.7888,1.1058,0;-.1847,-1.1027,0;-.993,-.5138,0;-.8833,-1.2124,0;-12.6369,4.6713,0;-12.9456,3.7202,0;-13.2669,4.3501,0;-12.6243,3.0903,0;-11.6732,2.7816,0;-12.3031,2.4603,0;-11.0559,4.684,0;-12.007,4.9926,0;-11.3771,5.3139,0;-6.3987,4.8906,0;-5.4475,4.5819,0;-3.9668,2.6653,0;-4.2754,1.7141,0;-8.2506,-.8165,0;-7.2994,-1.1251,0;-9.8838,1.8162,0;-9.5751,2.7673,0;-7.5559,-4.7215,0;-8.5071,-4.4129,0;-8.9326,1.5075,0;-8.624,2.4587,0;-8.5592,-1.7676,0;-7.608,-2.0763,0;-6.7073,3.9394,0;-7.3515,1.5201,0;-5.4437,2.1637,0;-8.8813,-2.9773,0;-8.6248,.6191,0;-6.2057,2.4625,0;-10.5175,3.9132,0;
Duplicates	CHEMBL5196028
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196028.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196028.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196028.sdf