CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193254_p0 (2535733)

Formula C₃₅H₃₃N₃O₆

MW 591.66

InChIKey KWZATPHLNBHNFW-HQWBRPTQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 77

Number_Heavy_Atoms 44

Number_Rings 7

Number_Bonds 83

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 9

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 6.12

logP 5.7852

PSA 98.36

MR 167.954

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -127.44832

PM7_Total_Energy_ev -7073.64423

PM7_Electronic_Energy_ev -76437.82767

PM7_Dipole_Debye 7.63091

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.73

PM7_LUMO_Energy_ev -0.543

PM7_COSMO_Area_square_ang 538.45

PM7_COSMO_Volue_cubic_ang 709.56

PM7_Electron_Affinity_ev 0.543

PM7_Ionization_Energy_ev 8.73

PM7_Energy_Gap_ev 8.187

PM7_Global_Hardness_ev 4.0935

PM7_Global_Softness_ev 0.2442897276169537

PM7_Chemical_Potential_ev -4.6365

PM7_Electronigativity_ev 4.6365

PM7_Back_Donation_Energy_ev -1.023375

PM7_Electrophilicity_ev 2.6257642909490655

OPENEYE_Name ~{N}-[3-[(1~{S},3~{S},4~{S},7~{S},9~{S},10~{S})-9-(3-benzamidophenyl)-3,9-dimethyl-2,5,8-trioxa-10-azatricyclo[5.2.1.0^{4,10}]decan-3-yl]phenyl]-3-methoxy-benzamide

SMILES c1ccc(cc1)C(=O)Nc2cccc(c2)C3(C4N5C(O3)COC5C(O4)(c6cccc(c6)NC(=O)c7cccc(c7)OC)C)C

Canonical_SMILES COc1cccc(c1)C(=O)Nc1cccc(c1)[C@]1(C)O[C@@H]2N3[C@H]1OC[C@@H]3O[C@@]2(C)c1cccc(c1)NC(=O)c1ccccc1

InChI 1/C35H33N3O6/c1-34(24-13-8-16-27(19-24)37-31(40)23-12-7-17-28(18-23)41-3)32-38-29(21-42-32)43-35(2,33(38)44-34)25-14-9-15-26(20-25)36-30(39)22-10-5-4-6-11-22/h4-20,29,32-33H,21H2,1-3H3,(H,36,39)(H,37,40)/f/h36-37H

InChI_3D 1S/C35H33N3O6/c1-34(24-13-8-16-27(19-24)37-31(40)23-12-7-17-28(18-23)41-3)32-38-29(21-42-32)43-35(2,33(38)44-34)25-14-9-15-26(20-25)36-30(39)22-10-5-4-6-11-22/h4-20,29,32-33H,21H2,1-3H3,(H,36,39)(H,37,40)/t29-,32-,33-,34-,35-/m0/s1

AuxInfo 1/1/N:33,34,35,1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,27,18,19,20,21,22,23,24,28,25,26,29,30,31,32,37,38,36,39,40,44,41,42,43/E:(5,6)(10,11)/F:m/E:m/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2;d3;d4;d5;d6;s6;s5;s4;;;;d7s8;s9d15;s10d16;s11d17;d12s17;d13s16;d14s15;s18;s19;;s27;;;s20s29;s21s30;s31;s32;;s28s29s30;s22s25;s23s26;d25;d26;s27s29;s28s32;s30s31;s24s35;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s27;s27;s28;s29;s30;s33;s33;s33;s34;s34;s34;s35;s35;s35;s37;s38;/rC:4.0141,10.1772,0;4.1967,9.194,0;3.0732,10.5161,0;-9.7756,.619,0;-4.2886,-.4073,0;-.5768,6.278,0;3.4307,8.5431,0;2.3072,9.8652,0;-8.8317,.2886,0;-3.5296,.2438,0;-.3942,5.2948,0;.1892,6.9289,0;-5.2359,-.0711,0;-9.9595,1.6072,0;-8.2538,1.9246,0;-4.6556,1.564,0;1.3127,5.6068,0;2.4821,8.8754,0;-8.0699,.9364,0;-3.7083,1.2278,0;.5467,4.9558,0;1.1378,6.5966,0;-5.4242,.9163,0;-9.1995,2.2651,0;1.7201,8.2278,0;-7.1275,.6019,0;;.6927,1.1839,0;-1.6828,1.1702,0;-.5062,3.2339,0;-2.3751,2.3614,0;.8588,3.2339,0;-3.7271,3.4725,0;1.7952,3.5849,0;-10.3254,3.5813,0;-.4986,1.8628,0;1.8998,7.2441,0;-6.3666,1.2508,0;.7783,8.564,0;-6.946,-.3815,0;-1.004,-.0139,0;1.3711,2.3752,0;-1.8835,3.2409,0;-9.3825,3.2482,0;4.3951,10.501,0;4.6679,9.0266,0;2.984,11.0081,0;-10.1551,.2934,0;-4.1972,-.8989,0;-1.0479,6.4454,0;3.5221,8.0515,0;1.8368,10.0347,0;-8.7403,-.203,0;-3.0584,.0766,0;-.7752,4.971,0;.0978,7.4205,0;-5.6154,-.3966,0;-10.4314,1.7724,0;-7.8729,2.2485,0;-4.7449,2.056,0;1.7831,5.4373,0;.47,-.1707,0;-.0832,-.493,0;1.1257,.9339,0;-1.5554,1.6537,0;-.1517,2.8813,0;-4.0446,3.0862,0;-3.4097,3.8588,0;-4.1134,3.79,0;1.6197,4.0531,0;2.2634,3.7604,0;1.9707,3.1167,0;-10.4919,3.1099,0;-10.1588,4.0527,0;-10.7968,3.7479,0;2.3707,7.076,0;-6.4574,1.7425,0;

Duplicates CHEMBL5193254_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193254_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193254_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193254_p0.sdf

Formula	C₃₅H₃₃N₃O₆
MW	591.66
InChIKey	KWZATPHLNBHNFW-HQWBRPTQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	77
Number_Heavy_Atoms	44
Number_Rings	7
Number_Bonds	83
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	9
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	6.12
logP	5.7852
PSA	98.36
MR	167.954
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-127.44832
PM7_Total_Energy_ev	-7073.64423
PM7_Electronic_Energy_ev	-76437.82767
PM7_Dipole_Debye	7.63091
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.73
PM7_LUMO_Energy_ev	-0.543
PM7_COSMO_Area_square_ang	538.45
PM7_COSMO_Volue_cubic_ang	709.56
PM7_Electron_Affinity_ev	0.543
PM7_Ionization_Energy_ev	8.73
PM7_Energy_Gap_ev	8.187
PM7_Global_Hardness_ev	4.0935
PM7_Global_Softness_ev	0.2442897276169537
PM7_Chemical_Potential_ev	-4.6365
PM7_Electronigativity_ev	4.6365
PM7_Back_Donation_Energy_ev	-1.023375
PM7_Electrophilicity_ev	2.6257642909490655
OPENEYE_Name	~{N}-[3-[(1~{S},3~{S},4~{S},7~{S},9~{S},10~{S})-9-(3-benzamidophenyl)-3,9-dimethyl-2,5,8-trioxa-10-azatricyclo[5.2.1.0^{4,10}]decan-3-yl]phenyl]-3-methoxy-benzamide
SMILES	c1ccc(cc1)C(=O)Nc2cccc(c2)C3(C4N5C(O3)COC5C(O4)(c6cccc(c6)NC(=O)c7cccc(c7)OC)C)C
Canonical_SMILES	COc1cccc(c1)C(=O)Nc1cccc(c1)[C@]1(C)O[C@@H]2N3[C@H]1OC[C@@H]3O[C@@]2(C)c1cccc(c1)NC(=O)c1ccccc1
InChI	1/C35H33N3O6/c1-34(24-13-8-16-27(19-24)37-31(40)23-12-7-17-28(18-23)41-3)32-38-29(21-42-32)43-35(2,33(38)44-34)25-14-9-15-26(20-25)36-30(39)22-10-5-4-6-11-22/h4-20,29,32-33H,21H2,1-3H3,(H,36,39)(H,37,40)/f/h36-37H
InChI_3D	1S/C35H33N3O6/c1-34(24-13-8-16-27(19-24)37-31(40)23-12-7-17-28(18-23)41-3)32-38-29(21-42-32)43-35(2,33(38)44-34)25-14-9-15-26(20-25)36-30(39)22-10-5-4-6-11-22/h4-20,29,32-33H,21H2,1-3H3,(H,36,39)(H,37,40)/t29-,32-,33-,34-,35-/m0/s1
AuxInfo	1/1/N:33,34,35,1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,27,18,19,20,21,22,23,24,28,25,26,29,30,31,32,37,38,36,39,40,44,41,42,43/E:(5,6)(10,11)/F:m/E:m/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2;d3;d4;d5;d6;s6;s5;s4;;;;d7s8;s9d15;s10d16;s11d17;d12s17;d13s16;d14s15;s18;s19;;s27;;;s20s29;s21s30;s31;s32;;s28s29s30;s22s25;s23s26;d25;d26;s27s29;s28s32;s30s31;s24s35;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s27;s27;s28;s29;s30;s33;s33;s33;s34;s34;s34;s35;s35;s35;s37;s38;/rC:4.0141,10.1772,0;4.1967,9.194,0;3.0732,10.5161,0;-9.7756,.619,0;-4.2886,-.4073,0;-.5768,6.278,0;3.4307,8.5431,0;2.3072,9.8652,0;-8.8317,.2886,0;-3.5296,.2438,0;-.3942,5.2948,0;.1892,6.9289,0;-5.2359,-.0711,0;-9.9595,1.6072,0;-8.2538,1.9246,0;-4.6556,1.564,0;1.3127,5.6068,0;2.4821,8.8754,0;-8.0699,.9364,0;-3.7083,1.2278,0;.5467,4.9558,0;1.1378,6.5966,0;-5.4242,.9163,0;-9.1995,2.2651,0;1.7201,8.2278,0;-7.1275,.6019,0;;.6927,1.1839,0;-1.6828,1.1702,0;-.5062,3.2339,0;-2.3751,2.3614,0;.8588,3.2339,0;-3.7271,3.4725,0;1.7952,3.5849,0;-10.3254,3.5813,0;-.4986,1.8628,0;1.8998,7.2441,0;-6.3666,1.2508,0;.7783,8.564,0;-6.946,-.3815,0;-1.004,-.0139,0;1.3711,2.3752,0;-1.8835,3.2409,0;-9.3825,3.2482,0;4.3951,10.501,0;4.6679,9.0266,0;2.984,11.0081,0;-10.1551,.2934,0;-4.1972,-.8989,0;-1.0479,6.4454,0;3.5221,8.0515,0;1.8368,10.0347,0;-8.7403,-.203,0;-3.0584,.0766,0;-.7752,4.971,0;.0978,7.4205,0;-5.6154,-.3966,0;-10.4314,1.7724,0;-7.8729,2.2485,0;-4.7449,2.056,0;1.7831,5.4373,0;.47,-.1707,0;-.0832,-.493,0;1.1257,.9339,0;-1.5554,1.6537,0;-.1517,2.8813,0;-4.0446,3.0862,0;-3.4097,3.8588,0;-4.1134,3.79,0;1.6197,4.0531,0;2.2634,3.7604,0;1.9707,3.1167,0;-10.4919,3.1099,0;-10.1588,4.0527,0;-10.7968,3.7479,0;2.3707,7.076,0;-6.4574,1.7425,0;
Duplicates	CHEMBL5193254_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193254_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193254_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193254_p0.sdf