CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192537 (2534933)

Formula C₃₁H₂₆N₄O₃S

MW 534.63

InChIKey BZIZXUFDMYQFTF-UBXIPSODNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 39

Number_Rings 5

Number_Bonds 69

Rotat_Bonds 11

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 5.32

logP 6.0166

PSA 119.64

MR 154.859

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 10.39863

PM7_Total_Energy_ev -5965.26859

PM7_Electronic_Energy_ev -57041.62483

PM7_Dipole_Debye 5.92731

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.73

PM7_LUMO_Energy_ev -0.959

PM7_COSMO_Area_square_ang 518.79

PM7_COSMO_Volue_cubic_ang 642.17

PM7_Electron_Affinity_ev 0.959

PM7_Ionization_Energy_ev 8.73

PM7_Energy_Gap_ev 7.771

PM7_Global_Hardness_ev 3.8855

PM7_Global_Softness_ev 0.2573671342169605

PM7_Chemical_Potential_ev -4.8445

PM7_Electronigativity_ev 4.8445

PM7_Back_Donation_Energy_ev -0.971375

PM7_Electrophilicity_ev 3.0200978316818943

OPENEYE_Name ~{N}3-[(1~{S})-2-[1,3-benzothiazol-5-yl(methyl)amino]-1-benzyl-2-oxo-ethyl]-~{N}1-phenyl-benzene-1,3-dicarboxamide

SMILES c1ccc(cc1)CC(C(=O)N(c2ccc3c(c2)ncs3)C)NC(=O)c4cccc(c4)C(=O)Nc5ccccc5

Canonical_SMILES O=C(N(c1ccc2c(c1)ncs2)C)[C@@H](NC(=O)c1cccc(c1)C(=O)Nc1ccccc1)Cc1ccccc1

InChI 1/C31H26N4O3S/c1-35(25-15-16-28-26(19-25)32-20-39-28)31(38)27(17-21-9-4-2-5-10-21)34-30(37)23-12-8-11-22(18-23)29(36)33-24-13-6-3-7-14-24/h2-16,18-20,27H,17H2,1H3,(H,33,36)(H,34,37)/f/h33-34H

InChI_3D 1S/C31H26N4O3S/c1-35(25-15-16-28-26(19-25)32-20-39-28)31(38)27(17-21-9-4-2-5-10-21)34-30(37)23-12-8-11-22(18-23)29(36)33-24-13-6-3-7-14-24/h2-16,18-20,27H,17H2,1H3,(H,33,36)(H,34,37)/t27-/m0/s1

AuxInfo 1/1/N:29,1,2,3,4,5,6,7,10,11,8,9,12,13,14,15,30,16,17,18,21,19,20,23,24,22,31,25,26,27,28,32,33,34,35,36,37,38,39/E:(4,5)(6,7)(9,10)(13,14)/F:m/E:m/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;d7;s7;s3;d4;s5;d6;;d14;;;;s8d16;d9s16;d10s11;s17;d12s13;s14d17;s15d22;s19;s20;;;s21;s28s30;d18s22;s23s26;s27s31;s24s28s29;d26;d27;d28;s18s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s29;s29;s29;s30;s30;s31;s33;s34;/rC:-6.0676,-2.514,0;-.1137,7.3193,0;-5.2022,-3.0153,0;-6.0719,-1.514,0;-1.1137,7.3194,0;.3914,6.4562,0;-4.6101,2.9679,0;-4.1088,3.8332,0;-4.1062,2.0981,0;-4.3324,-2.5114,0;-5.2021,-1.0101,0;-1.6138,6.4474,0;-.1087,5.5842,0;0,1.0058,0;.868,1.5138,0;-2.6049,2.9677,0;.868,-.4978,0;3.2858,.5023,0;-3.1088,3.8375,0;-3.1011,2.0936,0;-4.328,-1.5063,0;1.736,-.0012,0;-1.1138,5.5754,0;;1.736,1.0058,0;-2.6113,4.705,0;-2.5999,1.2283,0;-1.732,-.0025,0;-.8639,-1.5013,0;-3.4627,-1.005,0;-2.5974,-.5038,0;2.6938,-.3125,0;-1.6113,4.7079,0;-3.0986,.3615,0;-.8653,-.5013,0;-3.1138,5.5696,0;-1.5999,1.2297,0;-1.7335,.9975,0;2.6938,1.3169,0;-6.5002,-2.7646,0;.1351,7.7531,0;-5.2022,-3.5153,0;-6.5056,-1.2652,0;-1.3643,7.752,0;.8914,6.4584,0;-5.1101,2.9679,0;-4.3594,4.2658,0;-4.3569,1.6654,0;-3.8998,-2.762,0;-5.2043,-.5101,0;-2.1138,6.4474,0;.1438,5.1527,0;-.4337,1.2545,0;.868,2.0138,0;-2.1049,2.9699,0;.8677,-.9978,0;3.7858,.5023,0;-.3639,-1.5005,0;-1.3639,-1.502,0;-.8631,-2.0013,0;-3.212,-1.4377,0;-3.7133,-.5724,0;-2.3467,-.9364,0;-1.3601,4.2756,0;-3.5986,.3608,0;

Duplicates CHEMBL5192537

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192537.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192537.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192537.sdf

Formula	C₃₁H₂₆N₄O₃S
MW	534.63
InChIKey	BZIZXUFDMYQFTF-UBXIPSODNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	39
Number_Rings	5
Number_Bonds	69
Rotat_Bonds	11
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	5.32
logP	6.0166
PSA	119.64
MR	154.859
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	10.39863
PM7_Total_Energy_ev	-5965.26859
PM7_Electronic_Energy_ev	-57041.62483
PM7_Dipole_Debye	5.92731
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.73
PM7_LUMO_Energy_ev	-0.959
PM7_COSMO_Area_square_ang	518.79
PM7_COSMO_Volue_cubic_ang	642.17
PM7_Electron_Affinity_ev	0.959
PM7_Ionization_Energy_ev	8.73
PM7_Energy_Gap_ev	7.771
PM7_Global_Hardness_ev	3.8855
PM7_Global_Softness_ev	0.2573671342169605
PM7_Chemical_Potential_ev	-4.8445
PM7_Electronigativity_ev	4.8445
PM7_Back_Donation_Energy_ev	-0.971375
PM7_Electrophilicity_ev	3.0200978316818943
OPENEYE_Name	~{N}3-[(1~{S})-2-[1,3-benzothiazol-5-yl(methyl)amino]-1-benzyl-2-oxo-ethyl]-~{N}1-phenyl-benzene-1,3-dicarboxamide
SMILES	c1ccc(cc1)CC(C(=O)N(c2ccc3c(c2)ncs3)C)NC(=O)c4cccc(c4)C(=O)Nc5ccccc5
Canonical_SMILES	O=C(N(c1ccc2c(c1)ncs2)C)[C@@H](NC(=O)c1cccc(c1)C(=O)Nc1ccccc1)Cc1ccccc1
InChI	1/C31H26N4O3S/c1-35(25-15-16-28-26(19-25)32-20-39-28)31(38)27(17-21-9-4-2-5-10-21)34-30(37)23-12-8-11-22(18-23)29(36)33-24-13-6-3-7-14-24/h2-16,18-20,27H,17H2,1H3,(H,33,36)(H,34,37)/f/h33-34H
InChI_3D	1S/C31H26N4O3S/c1-35(25-15-16-28-26(19-25)32-20-39-28)31(38)27(17-21-9-4-2-5-10-21)34-30(37)23-12-8-11-22(18-23)29(36)33-24-13-6-3-7-14-24/h2-16,18-20,27H,17H2,1H3,(H,33,36)(H,34,37)/t27-/m0/s1
AuxInfo	1/1/N:29,1,2,3,4,5,6,7,10,11,8,9,12,13,14,15,30,16,17,18,21,19,20,23,24,22,31,25,26,27,28,32,33,34,35,36,37,38,39/E:(4,5)(6,7)(9,10)(13,14)/F:m/E:m/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;d7;s7;s3;d4;s5;d6;;d14;;;;s8d16;d9s16;d10s11;s17;d12s13;s14d17;s15d22;s19;s20;;;s21;s28s30;d18s22;s23s26;s27s31;s24s28s29;d26;d27;d28;s18s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s29;s29;s29;s30;s30;s31;s33;s34;/rC:-6.0676,-2.514,0;-.1137,7.3193,0;-5.2022,-3.0153,0;-6.0719,-1.514,0;-1.1137,7.3194,0;.3914,6.4562,0;-4.6101,2.9679,0;-4.1088,3.8332,0;-4.1062,2.0981,0;-4.3324,-2.5114,0;-5.2021,-1.0101,0;-1.6138,6.4474,0;-.1087,5.5842,0;0,1.0058,0;.868,1.5138,0;-2.6049,2.9677,0;.868,-.4978,0;3.2858,.5023,0;-3.1088,3.8375,0;-3.1011,2.0936,0;-4.328,-1.5063,0;1.736,-.0012,0;-1.1138,5.5754,0;;1.736,1.0058,0;-2.6113,4.705,0;-2.5999,1.2283,0;-1.732,-.0025,0;-.8639,-1.5013,0;-3.4627,-1.005,0;-2.5974,-.5038,0;2.6938,-.3125,0;-1.6113,4.7079,0;-3.0986,.3615,0;-.8653,-.5013,0;-3.1138,5.5696,0;-1.5999,1.2297,0;-1.7335,.9975,0;2.6938,1.3169,0;-6.5002,-2.7646,0;.1351,7.7531,0;-5.2022,-3.5153,0;-6.5056,-1.2652,0;-1.3643,7.752,0;.8914,6.4584,0;-5.1101,2.9679,0;-4.3594,4.2658,0;-4.3569,1.6654,0;-3.8998,-2.762,0;-5.2043,-.5101,0;-2.1138,6.4474,0;.1438,5.1527,0;-.4337,1.2545,0;.868,2.0138,0;-2.1049,2.9699,0;.8677,-.9978,0;3.7858,.5023,0;-.3639,-1.5005,0;-1.3639,-1.502,0;-.8631,-2.0013,0;-3.212,-1.4377,0;-3.7133,-.5724,0;-2.3467,-.9364,0;-1.3601,4.2756,0;-3.5986,.3608,0;
Duplicates	CHEMBL5192537
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192537.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192537.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192537.sdf