CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185927 (2527750)

Formula C₃₃H₂₈N₄O₄S

MW 576.67

InChIKey CVLSOIUHAZUQQE-QQYWGXKINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 42

Number_Rings 5

Number_Bonds 74

Rotat_Bonds 12

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 8

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 5.17

logP 6.2192

PSA 136.71

MR 165.054

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -31.98152

PM7_Total_Energy_ev -6533.42469

PM7_Electronic_Energy_ev -63535.37799

PM7_Dipole_Debye 9.02452

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.778

PM7_LUMO_Energy_ev -1.001

PM7_COSMO_Area_square_ang 560.38

PM7_COSMO_Volue_cubic_ang 688.12

PM7_Electron_Affinity_ev 1.001

PM7_Ionization_Energy_ev 8.778

PM7_Energy_Gap_ev 7.777

PM7_Global_Hardness_ev 3.8885

PM7_Global_Softness_ev 0.25716857400025717

PM7_Chemical_Potential_ev -4.8895

PM7_Electronigativity_ev 4.8895

PM7_Back_Donation_Energy_ev -0.972125

PM7_Electrophilicity_ev 3.074091584158416

OPENEYE_Name ~{N}1-(4-acetylphenyl)-~{N}3-[(1~{S})-2-[1,3-benzothiazol-5-yl(methyl)amino]-1-benzyl-2-oxo-ethyl]benzene-1,3-dicarboxamide

SMILES c1ccc(cc1)CC(C(=O)N(c2ccc3c(c2)ncs3)C)NC(=O)c4cccc(c4)C(=O)Nc5ccc(cc5)C(=O)C

Canonical_SMILES CN(C(=O)[C@@H](NC(=O)c1cccc(c1)C(=O)Nc1ccc(cc1)C(=O)C)Cc1ccccc1)c1ccc2c(c1)ncs2

InChI 1/C33H28N4O4S/c1-21(38)23-11-13-26(14-12-23)35-31(39)24-9-6-10-25(18-24)32(40)36-29(17-22-7-4-3-5-8-22)33(41)37(2)27-15-16-30-28(19-27)34-20-42-30/h3-16,18-20,29H,17H2,1-2H3,(H,35,39)(H,36,40)/f/h35-36H

InChI_3D 1S/C33H28N4O4S/c1-21(38)23-11-13-26(14-12-23)35-31(39)24-9-6-10-25(18-24)32(40)36-29(17-22-7-4-3-5-8-22)33(41)37(2)27-15-16-30-28(19-27)34-20-42-30/h3-16,18-20,29H,17H2,1-2H3,(H,35,39)(H,36,40)/t29-/m0/s1

AuxInfo 1/1/N:30,31,1,2,3,4,9,10,5,6,7,8,11,12,13,14,32,15,16,17,26,21,18,19,20,23,24,22,33,25,27,28,29,34,35,36,37,38,39,40,41,42/E:(4,5)(7,8)(11,12)(13,14)/F:m/E:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s4;;;s2;d3;d7;s8;;d13;;;;s7d8;s5d15;d6s15;d9s10;s16;s11d12;s13d16;s14d22;s18;s19;s20;;s26;;s21;s29s32;d17s22;s23s27;s28s33;s24s29s31;d26;d27;d28;d29;s17s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s30;s30;s30;s31;s31;s31;s32;s32;s33;s35;s36;/rC:-1.7393,5.0079,0;-.8711,4.5116,0;-2.6061,4.5091,0;-5.7464,.9932,0;-6.2426,.1249,0;-4.7412,.9946,0;-7.7516,-4.2164,0;-6.2491,-5.0839,0;-.8696,3.5064,0;-2.6046,3.5039,0;-7.249,-3.3458,0;-5.7465,-4.2133,0;0,1.0058,0;.868,1.5138,0;-4.7387,-.7404,0;.868,-.4978,0;3.2858,.5023,0;-7.2491,-5.081,0;-5.7439,-.7418,0;-4.2322,.1279,0;-1.7364,2.9975,0;1.736,-.0012,0;-6.2439,-3.3399,0;;1.736,1.0058,0;-7.7491,-5.947,0;-6.2439,-1.6079,0;-3.2322,.1293,0;-1.732,-.0025,0;-8.7491,-5.947,0;-.8639,-1.5013,0;-1.7349,1.9975,0;-1.7335,.9975,0;2.6938,-.3125,0;-5.7439,-2.4739,0;-2.7335,.996,0;-.8653,-.5013,0;-7.2491,-6.813,0;-7.2439,-1.6078,0;-2.731,-.736,0;-2.5974,-.5038,0;2.6938,1.3169,0;-1.74,5.5079,0;-.4388,4.7629,0;-3.0391,4.7591,0;-5.9976,1.4255,0;-6.7426,.1242,0;-4.4931,1.4287,0;-8.2516,-4.2171,0;-5.9997,-5.5172,0;-.4355,3.2584,0;-3.038,3.2546,0;-7.5003,-2.9136,0;-5.2465,-4.2148,0;-.4337,1.2545,0;.868,2.0138,0;-4.4893,-1.1738,0;.8677,-.9978,0;3.7858,.5023,0;-8.7491,-5.447,0;-8.7491,-6.447,0;-9.2491,-5.947,0;-.3639,-1.5005,0;-1.3639,-1.502,0;-.8631,-2.0013,0;-1.2349,1.9982,0;-2.2349,1.9968,0;-1.2335,.9982,0;-5.2439,-2.4739,0;-2.9841,1.4287,0;

Duplicates CHEMBL5185927

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185927.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185927.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185927.sdf

Formula	C₃₃H₂₈N₄O₄S
MW	576.67
InChIKey	CVLSOIUHAZUQQE-QQYWGXKINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	42
Number_Rings	5
Number_Bonds	74
Rotat_Bonds	12
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	8
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	5.17
logP	6.2192
PSA	136.71
MR	165.054
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-31.98152
PM7_Total_Energy_ev	-6533.42469
PM7_Electronic_Energy_ev	-63535.37799
PM7_Dipole_Debye	9.02452
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.778
PM7_LUMO_Energy_ev	-1.001
PM7_COSMO_Area_square_ang	560.38
PM7_COSMO_Volue_cubic_ang	688.12
PM7_Electron_Affinity_ev	1.001
PM7_Ionization_Energy_ev	8.778
PM7_Energy_Gap_ev	7.777
PM7_Global_Hardness_ev	3.8885
PM7_Global_Softness_ev	0.25716857400025717
PM7_Chemical_Potential_ev	-4.8895
PM7_Electronigativity_ev	4.8895
PM7_Back_Donation_Energy_ev	-0.972125
PM7_Electrophilicity_ev	3.074091584158416
OPENEYE_Name	~{N}1-(4-acetylphenyl)-~{N}3-[(1~{S})-2-[1,3-benzothiazol-5-yl(methyl)amino]-1-benzyl-2-oxo-ethyl]benzene-1,3-dicarboxamide
SMILES	c1ccc(cc1)CC(C(=O)N(c2ccc3c(c2)ncs3)C)NC(=O)c4cccc(c4)C(=O)Nc5ccc(cc5)C(=O)C
Canonical_SMILES	CN(C(=O)[C@@H](NC(=O)c1cccc(c1)C(=O)Nc1ccc(cc1)C(=O)C)Cc1ccccc1)c1ccc2c(c1)ncs2
InChI	1/C33H28N4O4S/c1-21(38)23-11-13-26(14-12-23)35-31(39)24-9-6-10-25(18-24)32(40)36-29(17-22-7-4-3-5-8-22)33(41)37(2)27-15-16-30-28(19-27)34-20-42-30/h3-16,18-20,29H,17H2,1-2H3,(H,35,39)(H,36,40)/f/h35-36H
InChI_3D	1S/C33H28N4O4S/c1-21(38)23-11-13-26(14-12-23)35-31(39)24-9-6-10-25(18-24)32(40)36-29(17-22-7-4-3-5-8-22)33(41)37(2)27-15-16-30-28(19-27)34-20-42-30/h3-16,18-20,29H,17H2,1-2H3,(H,35,39)(H,36,40)/t29-/m0/s1
AuxInfo	1/1/N:30,31,1,2,3,4,9,10,5,6,7,8,11,12,13,14,32,15,16,17,26,21,18,19,20,23,24,22,33,25,27,28,29,34,35,36,37,38,39,40,41,42/E:(4,5)(7,8)(11,12)(13,14)/F:m/E:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s4;;;s2;d3;d7;s8;;d13;;;;s7d8;s5d15;d6s15;d9s10;s16;s11d12;s13d16;s14d22;s18;s19;s20;;s26;;s21;s29s32;d17s22;s23s27;s28s33;s24s29s31;d26;d27;d28;d29;s17s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s30;s30;s30;s31;s31;s31;s32;s32;s33;s35;s36;/rC:-1.7393,5.0079,0;-.8711,4.5116,0;-2.6061,4.5091,0;-5.7464,.9932,0;-6.2426,.1249,0;-4.7412,.9946,0;-7.7516,-4.2164,0;-6.2491,-5.0839,0;-.8696,3.5064,0;-2.6046,3.5039,0;-7.249,-3.3458,0;-5.7465,-4.2133,0;0,1.0058,0;.868,1.5138,0;-4.7387,-.7404,0;.868,-.4978,0;3.2858,.5023,0;-7.2491,-5.081,0;-5.7439,-.7418,0;-4.2322,.1279,0;-1.7364,2.9975,0;1.736,-.0012,0;-6.2439,-3.3399,0;;1.736,1.0058,0;-7.7491,-5.947,0;-6.2439,-1.6079,0;-3.2322,.1293,0;-1.732,-.0025,0;-8.7491,-5.947,0;-.8639,-1.5013,0;-1.7349,1.9975,0;-1.7335,.9975,0;2.6938,-.3125,0;-5.7439,-2.4739,0;-2.7335,.996,0;-.8653,-.5013,0;-7.2491,-6.813,0;-7.2439,-1.6078,0;-2.731,-.736,0;-2.5974,-.5038,0;2.6938,1.3169,0;-1.74,5.5079,0;-.4388,4.7629,0;-3.0391,4.7591,0;-5.9976,1.4255,0;-6.7426,.1242,0;-4.4931,1.4287,0;-8.2516,-4.2171,0;-5.9997,-5.5172,0;-.4355,3.2584,0;-3.038,3.2546,0;-7.5003,-2.9136,0;-5.2465,-4.2148,0;-.4337,1.2545,0;.868,2.0138,0;-4.4893,-1.1738,0;.8677,-.9978,0;3.7858,.5023,0;-8.7491,-5.447,0;-8.7491,-6.447,0;-9.2491,-5.947,0;-.3639,-1.5005,0;-1.3639,-1.502,0;-.8631,-2.0013,0;-1.2349,1.9982,0;-2.2349,1.9968,0;-1.2335,.9982,0;-5.2439,-2.4739,0;-2.9841,1.4287,0;
Duplicates	CHEMBL5185927
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185927.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185927.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185927.sdf