CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194836 (2537480)

Formula C₃₄H₃₇N₅O₅S

MW 627.76

InChIKey JOHWMNBPABSKCH-ACIDLTHQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 82

Number_Heavy_Atoms 45

Number_Rings 5

Number_Bonds 86

Rotat_Bonds 13

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 10

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 4.3

logP 5.26

PSA 140.39

MR 182.516

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -121.64486

PM7_Total_Energy_ev -7260.01076

PM7_Electronic_Energy_ev -82949.41936

PM7_Dipole_Debye 8.47473

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.928

PM7_LUMO_Energy_ev -1.19

PM7_COSMO_Area_square_ang 539.19

PM7_COSMO_Volue_cubic_ang 775.42

PM7_Electron_Affinity_ev 1.19

PM7_Ionization_Energy_ev 8.928

PM7_Energy_Gap_ev 7.738

PM7_Global_Hardness_ev 3.869

PM7_Global_Softness_ev 0.25846471956577927

PM7_Chemical_Potential_ev -5.059

PM7_Electronigativity_ev 5.059

PM7_Back_Donation_Energy_ev -0.96725

PM7_Electrophilicity_ev 3.30750594468855

OPENEYE_Name ~{tert}-butyl 4-[3-[[(1~{S})-2-[1,3-benzothiazol-5-yl(methyl)amino]-1-benzyl-2-oxo-ethyl]carbamoyl]benzoyl]piperazine-1-carboxylate

SMILES c1ccc(cc1)CC(C(=O)N(c2ccc3c(c2)ncs3)C)NC(=O)c4cccc(c4)C(=O)N5CCN(CC5)C(=O)OC(C)(C)C

Canonical_SMILES O=C(N(c1ccc2c(c1)ncs2)C)[C@@H](NC(=O)c1cccc(c1)C(=O)N1CCN(CC1)C(=O)OC(C)(C)C)Cc1ccccc1

InChI 1/C34H37N5O5S/c1-34(2,3)44-33(43)39-17-15-38(16-18-39)31(41)25-12-8-11-24(20-25)30(40)36-28(19-23-9-6-5-7-10-23)32(42)37(4)26-13-14-29-27(21-26)35-22-45-29/h5-14,20-22,28H,15-19H2,1-4H3,(H,36,40)/f/h36H

InChI_3D 1S/C34H37N5O5S/c1-34(2,3)44-33(43)39-17-15-38(16-18-39)31(41)25-12-8-11-24(20-25)30(40)36-28(19-23-9-6-5-7-10-23)32(42)37(4)26-13-14-29-27(21-26)35-22-45-29/h5-14,20-22,28H,15-19H2,1-4H3,(H,36,40)/t28-/m0/s1

AuxInfo 1/1/N:28,29,30,31,1,2,3,4,7,8,6,5,9,10,24,25,26,27,32,11,12,13,16,15,14,18,17,33,19,21,20,22,23,34,35,38,39,36,37,41,40,42,43,44,45/E:(1,2,3)(6,7)(9,10)(15,16)(17,18)/F:m/E:m/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s4;s2;d3;;d9;;;;s5d11;d6s11;d7s8;s12;s9d12;s10d17;s14;s15;;;;;s24;s25;;;;;s16;s22s32;s28s29s30;d13s17;s20s24s25;s23s26s27;s21s33;s18s22s31;d20;d21;d22;d23;s23s34;s13s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s33;s38;/rC:3.4789,-4.0002,0;3.4804,-3.0001,0;2.615,-4.504,0;-1.9973,-5.4789,0;-2.9973,-5.4774,0;-1.4959,-4.6076,0;2.6091,-2.4988,0;1.7438,-4.0026,0;0,1.0058,0;.868,1.5138,0;-2.9997,-3.7423,0;.868,-.4978,0;3.2858,.5023,0;-3.5011,-4.6136,0;-1.9946,-3.7349,0;1.7364,-2.9975,0;1.736,-.0012,0;;1.736,1.0058,0;-5.2511,-4.6186,0;-1.4959,-2.8682,0;-.8639,-1.5013,0;-7.2461,-8.0974,0;-5.2437,-6.3493,0;-6.7485,-5.4862,0;-5.7437,-7.2212,0;-7.2486,-6.3581,0;-7.7386,-10.6969,0;-8.1085,-9.3319,0;-6.3736,-10.3269,0;-1.732,-.0025,0;.8696,-2.4987,0;.0029,-2,0;-7.2411,-9.8294,0;2.6938,-.3125,0;-5.7485,-5.4861,0;-6.7486,-7.2299,0;-.4959,-2.8667,0;-.8653,-.5013,0;-5.7536,-3.7541,0;-1.9971,-2.0029,0;-1.7292,-2.0025,0;-8.2461,-8.1003,0;-6.7436,-8.9619,0;2.6938,1.3169,0;3.9123,-4.2495,0;3.9134,-2.7501,0;2.6165,-5.0039,0;-1.7473,-5.9119,0;-3.2467,-5.9108,0;-.9959,-4.6084,0;2.6098,-1.9988,0;1.3119,-4.2545,0;-.4337,1.2545,0;.868,2.0138,0;-3.2516,-3.3104,0;.8677,-.9978,0;3.7858,.5023,0;-4.8622,-6.0261,0;-4.8594,-6.6692,0;-7.2187,-5.3162,0;-6.6622,-4.9938,0;-5.273,-7.3899,0;-5.8272,-7.7142,0;-7.6319,-6.6792,0;-7.6319,-6.0371,0;-7.3048,-10.9456,0;-8.1723,-10.4481,0;-7.9873,-11.1306,0;-8.3573,-9.7657,0;-7.8598,-8.8982,0;-8.5423,-9.0832,0;-6.1249,-9.8932,0;-6.6223,-10.7606,0;-5.9399,-10.5757,0;-1.9814,-.4359,0;-2.1654,.2469,0;-1.4827,.4309,0;1.119,-2.0654,0;.6203,-2.9321,0;.2523,-1.5666,0;-.2452,-3.2994,0;

Duplicates CHEMBL5194836

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194836.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194836.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194836.sdf

Formula	C₃₄H₃₇N₅O₅S
MW	627.76
InChIKey	JOHWMNBPABSKCH-ACIDLTHQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	82
Number_Heavy_Atoms	45
Number_Rings	5
Number_Bonds	86
Rotat_Bonds	13
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	10
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	4.3
logP	5.26
PSA	140.39
MR	182.516
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-121.64486
PM7_Total_Energy_ev	-7260.01076
PM7_Electronic_Energy_ev	-82949.41936
PM7_Dipole_Debye	8.47473
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.928
PM7_LUMO_Energy_ev	-1.19
PM7_COSMO_Area_square_ang	539.19
PM7_COSMO_Volue_cubic_ang	775.42
PM7_Electron_Affinity_ev	1.19
PM7_Ionization_Energy_ev	8.928
PM7_Energy_Gap_ev	7.738
PM7_Global_Hardness_ev	3.869
PM7_Global_Softness_ev	0.25846471956577927
PM7_Chemical_Potential_ev	-5.059
PM7_Electronigativity_ev	5.059
PM7_Back_Donation_Energy_ev	-0.96725
PM7_Electrophilicity_ev	3.30750594468855
OPENEYE_Name	~{tert}-butyl 4-[3-[[(1~{S})-2-[1,3-benzothiazol-5-yl(methyl)amino]-1-benzyl-2-oxo-ethyl]carbamoyl]benzoyl]piperazine-1-carboxylate
SMILES	c1ccc(cc1)CC(C(=O)N(c2ccc3c(c2)ncs3)C)NC(=O)c4cccc(c4)C(=O)N5CCN(CC5)C(=O)OC(C)(C)C
Canonical_SMILES	O=C(N(c1ccc2c(c1)ncs2)C)[C@@H](NC(=O)c1cccc(c1)C(=O)N1CCN(CC1)C(=O)OC(C)(C)C)Cc1ccccc1
InChI	1/C34H37N5O5S/c1-34(2,3)44-33(43)39-17-15-38(16-18-39)31(41)25-12-8-11-24(20-25)30(40)36-28(19-23-9-6-5-7-10-23)32(42)37(4)26-13-14-29-27(21-26)35-22-45-29/h5-14,20-22,28H,15-19H2,1-4H3,(H,36,40)/f/h36H
InChI_3D	1S/C34H37N5O5S/c1-34(2,3)44-33(43)39-17-15-38(16-18-39)31(41)25-12-8-11-24(20-25)30(40)36-28(19-23-9-6-5-7-10-23)32(42)37(4)26-13-14-29-27(21-26)35-22-45-29/h5-14,20-22,28H,15-19H2,1-4H3,(H,36,40)/t28-/m0/s1
AuxInfo	1/1/N:28,29,30,31,1,2,3,4,7,8,6,5,9,10,24,25,26,27,32,11,12,13,16,15,14,18,17,33,19,21,20,22,23,34,35,38,39,36,37,41,40,42,43,44,45/E:(1,2,3)(6,7)(9,10)(15,16)(17,18)/F:m/E:m/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s4;s2;d3;;d9;;;;s5d11;d6s11;d7s8;s12;s9d12;s10d17;s14;s15;;;;;s24;s25;;;;;s16;s22s32;s28s29s30;d13s17;s20s24s25;s23s26s27;s21s33;s18s22s31;d20;d21;d22;d23;s23s34;s13s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s33;s38;/rC:3.4789,-4.0002,0;3.4804,-3.0001,0;2.615,-4.504,0;-1.9973,-5.4789,0;-2.9973,-5.4774,0;-1.4959,-4.6076,0;2.6091,-2.4988,0;1.7438,-4.0026,0;0,1.0058,0;.868,1.5138,0;-2.9997,-3.7423,0;.868,-.4978,0;3.2858,.5023,0;-3.5011,-4.6136,0;-1.9946,-3.7349,0;1.7364,-2.9975,0;1.736,-.0012,0;;1.736,1.0058,0;-5.2511,-4.6186,0;-1.4959,-2.8682,0;-.8639,-1.5013,0;-7.2461,-8.0974,0;-5.2437,-6.3493,0;-6.7485,-5.4862,0;-5.7437,-7.2212,0;-7.2486,-6.3581,0;-7.7386,-10.6969,0;-8.1085,-9.3319,0;-6.3736,-10.3269,0;-1.732,-.0025,0;.8696,-2.4987,0;.0029,-2,0;-7.2411,-9.8294,0;2.6938,-.3125,0;-5.7485,-5.4861,0;-6.7486,-7.2299,0;-.4959,-2.8667,0;-.8653,-.5013,0;-5.7536,-3.7541,0;-1.9971,-2.0029,0;-1.7292,-2.0025,0;-8.2461,-8.1003,0;-6.7436,-8.9619,0;2.6938,1.3169,0;3.9123,-4.2495,0;3.9134,-2.7501,0;2.6165,-5.0039,0;-1.7473,-5.9119,0;-3.2467,-5.9108,0;-.9959,-4.6084,0;2.6098,-1.9988,0;1.3119,-4.2545,0;-.4337,1.2545,0;.868,2.0138,0;-3.2516,-3.3104,0;.8677,-.9978,0;3.7858,.5023,0;-4.8622,-6.0261,0;-4.8594,-6.6692,0;-7.2187,-5.3162,0;-6.6622,-4.9938,0;-5.273,-7.3899,0;-5.8272,-7.7142,0;-7.6319,-6.6792,0;-7.6319,-6.0371,0;-7.3048,-10.9456,0;-8.1723,-10.4481,0;-7.9873,-11.1306,0;-8.3573,-9.7657,0;-7.8598,-8.8982,0;-8.5423,-9.0832,0;-6.1249,-9.8932,0;-6.6223,-10.7606,0;-5.9399,-10.5757,0;-1.9814,-.4359,0;-2.1654,.2469,0;-1.4827,.4309,0;1.119,-2.0654,0;.6203,-2.9321,0;.2523,-1.5666,0;-.2452,-3.2994,0;
Duplicates	CHEMBL5194836
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194836.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194836.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194836.sdf