CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187622_p0 (2529541)

Formula C₃₉H₄₇N₁₃O₆S

MW 825.94

InChIKey WSBLZPMDRDWBNZ-JNPLIFHINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 106

Number_Heavy_Atoms 59

Number_Rings 7

Number_Bonds 112

Rotat_Bonds 19

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 19

HB_Donor 4

HB_Acceptor 8

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 19

Lipinski_Violations 2

XLogP3 0

XLogP 1.44

logP 5.0415

PSA 265.6

MR 226.267

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -24.87138

PM7_Total_Energy_ev -9789.82023

PM7_Electronic_Energy_ev -129395.58206

PM7_Dipole_Debye 6.00531

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.753

PM7_LUMO_Energy_ev -0.903

PM7_COSMO_Area_square_ang 666.24

PM7_COSMO_Volue_cubic_ang 971.82

PM7_Electron_Affinity_ev 0.903

PM7_Ionization_Energy_ev 8.753

PM7_Energy_Gap_ev 7.85

PM7_Global_Hardness_ev 3.925

PM7_Global_Softness_ev 0.25477707006369427

PM7_Chemical_Potential_ev -4.828

PM7_Electronigativity_ev 4.828

PM7_Back_Donation_Energy_ev -0.98125

PM7_Electrophilicity_ev 2.9693737579617836

OPENEYE_Name 3-[(~{E})-4-[5-carbamoyl-2-[(2-ethyl-5-methyl-pyrazole-3-carbonyl)amino]-7-(3-morpholinopropoxy)benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methyl-pyrazole-3-carbonyl)amino]thieno[2,3-d]imidazole-5-carboxamide

SMILES c1c(cc(c2c1nc(n2CC=CCn3c4c(cc(s4)C(=O)N)nc3NC(=O)c5cc(nn5CC)C)NC(=O)c6cc(nn6CC)C)OCCCN7CCOCC7)C(=O)N

Canonical_SMILES CCn1nc(cc1C(=O)Nc1nc2c(n1C/C=C/Cn1c(NC(=O)c3cc(nn3CC)C)nc3c1sc(c3)C(=O)N)c(OCCCN1CCOCC1)cc(c2)C(=O)N)C

InChI 1/C39H47N13O6S/c1-5-51-28(18-23(3)46-51)35(55)44-38-42-26-20-25(33(40)53)21-30(58-15-9-10-48-13-16-57-17-14-48)32(26)49(38)11-7-8-12-50-37-27(22-31(59-37)34(41)54)43-39(50)45-36(56)29-19-24(4)47-52(29)6-2/h7-8,18-22H,5-6,9-17H2,1-4H3,(H2,40,53)(H2,41,54)(H,42,44,55)(H,43,45,56)/f/h44-45H,40-41H2

InChI_3D 1S/C39H47N13O6S/c1-5-51-28(18-23(3)46-51)35(55)44-38-42-26-20-25(33(40)53)21-30(58-15-9-10-48-13-16-57-17-14-48)32(26)49(38)11-7-8-12-50-37-27(22-31(59-37)34(41)54)43-39(50)45-36(56)29-19-24(4)47-52(29)6-2/h7-8,18-22H,5-6,9-17H2,1-4H3,(H2,40,53)(H2,41,54)(H,42,44,55)(H,43,45,56)/b8-7+

AuxInfo 1/1/N:31,32,29,30,36,37,19,20,35,38,33,34,25,26,39,27,28,4,5,1,2,3,14,15,6,7,8,11,12,10,13,9,21,24,22,23,16,17,18,49,50,40,41,51,52,42,43,48,44,47,45,46,53,56,54,55,57,58,59/E:(13,14)(16,17)/F:m/E:m/rA:106nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1s2;s1;s3;d7;d2s9;d4;d5;d3;s4;s5;d8;;;;w19;s6;s11;s12;s13;;;s25;s26;s14;s15;;;s19;s20;;s31;s32;s35;s35;s7d17;s8d18;d14;d15;s9s17s33;s11s36s42;s12s37s43;s16s18s34;s25s26s38;s21;s24;s17s22;s18s23;d21;d22;d23;d24;s27s28;s10s39;s13s16;s1;s2;s3;s4;s5;s19;s20;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s49;s49;s50;s50;s51;s52;/rC:.868,-1.5037,0;;4.3208,6.7508,0;6.3735,-.5585,0;8.3896,2.8617,0;0,-1.0058,0;1.736,-1.0071,0;4.9082,5.9413,0;1.736,0,0;.868,.5079,0;5.7859,-1.3695,0;8.3909,3.8632,0;3.3695,6.4422,0;7.3241,-.8688,0;9.341,2.554,0;4.3203,5.1322,0;3.2858,-.5036,0;5.8593,4.6321,0;3.3119,2.2131,0;4.2901,2.421,0;-.8653,-1.507,0;4.7859,-1.3695,0;7.5819,4.451,0;2.5608,7.0304,0;-3.4607,3.0054,0;-2.5932,4.5079,0;-4.3312,3.508,0;-3.4637,5.0105,0;8.1321,-.2797,0;9.6485,1.6024,0;5.7553,-4.0825,0;9.9607,6.076,0;3.0029,1.262,0;4.5991,3.372,0;-.8641,2.5079,0;6.0645,-3.1315,0;9.6519,5.1249,0;-1.7301,3.0079,0;.002,2.0079,0;2.6938,-1.3184,0;5.8593,5.6322,0;7.3288,-1.8692,0;9.9328,3.3606,0;2.6938,.311,0;6.3736,-2.1804,0;9.343,4.1738,0;4.9082,4.3231,0;-2.5961,3.5079,0;-1.732,-1.0082,0;1.6471,6.6241,0;4.2858,-.5035,0;6.6683,4.0443,0;-.8639,-2.507,0;4.2859,-2.2356,0;7.6864,5.4455,0;2.6658,8.0249,0;-4.3372,4.5131,0;.868,1.5079,0;3.3691,5.4422,0;.8677,-2.0037,0;-.4337,.2487,0;4.4756,7.2262,0;6.219,-.083,0;7.9851,2.5678,0;2.9773,2.5847,0;4.6246,2.0494,0;-3.1386,2.623,0;-3.7817,2.622,0;-2.4217,4.9776,0;-2.101,4.4202,0;-4.5013,3.0378,0;-4.824,3.5929,0;-3.7836,5.3948,0;-3.1416,5.3929,0;7.8375,.1244,0;8.4267,-.6837,0;8.5361,.0149,0;9.1727,1.4487,0;10.1243,1.7562,0;9.8022,1.1267,0;6.2308,-4.237,0;5.2798,-3.9279,0;5.6008,-4.558,0;10.4363,5.9216,0;9.4852,6.2305,0;10.1152,6.5516,0;3.4784,1.1075,0;2.5273,1.4166,0;5.0746,3.2175,0;4.1236,3.5265,0;-.6141,2.9409,0;-1.1141,2.0749,0;5.589,-2.9769,0;6.54,-3.286,0;9.1763,5.2793,0;10.1274,4.9705,0;-1.9801,2.5749,0;-1.4801,3.4409,0;.252,2.4409,0;-.248,1.5749,0;-1.7328,-.5082,0;-2.1647,-1.2588,0;1.5946,6.1268,0;1.2427,6.9182,0;4.5358,-.0705,0;6.616,3.547,0;

Duplicates CHEMBL5187622_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187622_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187622_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187622_p0.sdf

Formula	C₃₉H₄₇N₁₃O₆S
MW	825.94
InChIKey	WSBLZPMDRDWBNZ-JNPLIFHINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	106
Number_Heavy_Atoms	59
Number_Rings	7
Number_Bonds	112
Rotat_Bonds	19
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	19
HB_Donor	4
HB_Acceptor	8
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	19
Lipinski_Violations	2
XLogP3	0
XLogP	1.44
logP	5.0415
PSA	265.6
MR	226.267
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-24.87138
PM7_Total_Energy_ev	-9789.82023
PM7_Electronic_Energy_ev	-129395.58206
PM7_Dipole_Debye	6.00531
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.753
PM7_LUMO_Energy_ev	-0.903
PM7_COSMO_Area_square_ang	666.24
PM7_COSMO_Volue_cubic_ang	971.82
PM7_Electron_Affinity_ev	0.903
PM7_Ionization_Energy_ev	8.753
PM7_Energy_Gap_ev	7.85
PM7_Global_Hardness_ev	3.925
PM7_Global_Softness_ev	0.25477707006369427
PM7_Chemical_Potential_ev	-4.828
PM7_Electronigativity_ev	4.828
PM7_Back_Donation_Energy_ev	-0.98125
PM7_Electrophilicity_ev	2.9693737579617836
OPENEYE_Name	3-[(~{E})-4-[5-carbamoyl-2-[(2-ethyl-5-methyl-pyrazole-3-carbonyl)amino]-7-(3-morpholinopropoxy)benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methyl-pyrazole-3-carbonyl)amino]thieno[2,3-d]imidazole-5-carboxamide
SMILES	c1c(cc(c2c1nc(n2CC=CCn3c4c(cc(s4)C(=O)N)nc3NC(=O)c5cc(nn5CC)C)NC(=O)c6cc(nn6CC)C)OCCCN7CCOCC7)C(=O)N
Canonical_SMILES	CCn1nc(cc1C(=O)Nc1nc2c(n1C/C=C/Cn1c(NC(=O)c3cc(nn3CC)C)nc3c1sc(c3)C(=O)N)c(OCCCN1CCOCC1)cc(c2)C(=O)N)C
InChI	1/C39H47N13O6S/c1-5-51-28(18-23(3)46-51)35(55)44-38-42-26-20-25(33(40)53)21-30(58-15-9-10-48-13-16-57-17-14-48)32(26)49(38)11-7-8-12-50-37-27(22-31(59-37)34(41)54)43-39(50)45-36(56)29-19-24(4)47-52(29)6-2/h7-8,18-22H,5-6,9-17H2,1-4H3,(H2,40,53)(H2,41,54)(H,42,44,55)(H,43,45,56)/f/h44-45H,40-41H2
InChI_3D	1S/C39H47N13O6S/c1-5-51-28(18-23(3)46-51)35(55)44-38-42-26-20-25(33(40)53)21-30(58-15-9-10-48-13-16-57-17-14-48)32(26)49(38)11-7-8-12-50-37-27(22-31(59-37)34(41)54)43-39(50)45-36(56)29-19-24(4)47-52(29)6-2/h7-8,18-22H,5-6,9-17H2,1-4H3,(H2,40,53)(H2,41,54)(H,42,44,55)(H,43,45,56)/b8-7+
AuxInfo	1/1/N:31,32,29,30,36,37,19,20,35,38,33,34,25,26,39,27,28,4,5,1,2,3,14,15,6,7,8,11,12,10,13,9,21,24,22,23,16,17,18,49,50,40,41,51,52,42,43,48,44,47,45,46,53,56,54,55,57,58,59/E:(13,14)(16,17)/F:m/E:m/rA:106nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1s2;s1;s3;d7;d2s9;d4;d5;d3;s4;s5;d8;;;;w19;s6;s11;s12;s13;;;s25;s26;s14;s15;;;s19;s20;;s31;s32;s35;s35;s7d17;s8d18;d14;d15;s9s17s33;s11s36s42;s12s37s43;s16s18s34;s25s26s38;s21;s24;s17s22;s18s23;d21;d22;d23;d24;s27s28;s10s39;s13s16;s1;s2;s3;s4;s5;s19;s20;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s49;s49;s50;s50;s51;s52;/rC:.868,-1.5037,0;;4.3208,6.7508,0;6.3735,-.5585,0;8.3896,2.8617,0;0,-1.0058,0;1.736,-1.0071,0;4.9082,5.9413,0;1.736,0,0;.868,.5079,0;5.7859,-1.3695,0;8.3909,3.8632,0;3.3695,6.4422,0;7.3241,-.8688,0;9.341,2.554,0;4.3203,5.1322,0;3.2858,-.5036,0;5.8593,4.6321,0;3.3119,2.2131,0;4.2901,2.421,0;-.8653,-1.507,0;4.7859,-1.3695,0;7.5819,4.451,0;2.5608,7.0304,0;-3.4607,3.0054,0;-2.5932,4.5079,0;-4.3312,3.508,0;-3.4637,5.0105,0;8.1321,-.2797,0;9.6485,1.6024,0;5.7553,-4.0825,0;9.9607,6.076,0;3.0029,1.262,0;4.5991,3.372,0;-.8641,2.5079,0;6.0645,-3.1315,0;9.6519,5.1249,0;-1.7301,3.0079,0;.002,2.0079,0;2.6938,-1.3184,0;5.8593,5.6322,0;7.3288,-1.8692,0;9.9328,3.3606,0;2.6938,.311,0;6.3736,-2.1804,0;9.343,4.1738,0;4.9082,4.3231,0;-2.5961,3.5079,0;-1.732,-1.0082,0;1.6471,6.6241,0;4.2858,-.5035,0;6.6683,4.0443,0;-.8639,-2.507,0;4.2859,-2.2356,0;7.6864,5.4455,0;2.6658,8.0249,0;-4.3372,4.5131,0;.868,1.5079,0;3.3691,5.4422,0;.8677,-2.0037,0;-.4337,.2487,0;4.4756,7.2262,0;6.219,-.083,0;7.9851,2.5678,0;2.9773,2.5847,0;4.6246,2.0494,0;-3.1386,2.623,0;-3.7817,2.622,0;-2.4217,4.9776,0;-2.101,4.4202,0;-4.5013,3.0378,0;-4.824,3.5929,0;-3.7836,5.3948,0;-3.1416,5.3929,0;7.8375,.1244,0;8.4267,-.6837,0;8.5361,.0149,0;9.1727,1.4487,0;10.1243,1.7562,0;9.8022,1.1267,0;6.2308,-4.237,0;5.2798,-3.9279,0;5.6008,-4.558,0;10.4363,5.9216,0;9.4852,6.2305,0;10.1152,6.5516,0;3.4784,1.1075,0;2.5273,1.4166,0;5.0746,3.2175,0;4.1236,3.5265,0;-.6141,2.9409,0;-1.1141,2.0749,0;5.589,-2.9769,0;6.54,-3.286,0;9.1763,5.2793,0;10.1274,4.9705,0;-1.9801,2.5749,0;-1.4801,3.4409,0;.252,2.4409,0;-.248,1.5749,0;-1.7328,-.5082,0;-2.1647,-1.2588,0;1.5946,6.1268,0;1.2427,6.9182,0;4.5358,-.0705,0;6.616,3.547,0;
Duplicates	CHEMBL5187622_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187622_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187622_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187622_p0.sdf