CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103257 (3361)

Formula C₂₉H₃₅N₅O₄S

MW 549.69

InChIKey XEBCRNACUABGQF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 74

Number_Heavy_Atoms 39

Number_Rings 4

Number_Bonds 77

Rotat_Bonds 12

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 9

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 4.27

logP 6.3145

PSA 128.79

MR 153.087

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -73.88734

PM7_Total_Energy_ev -6322.6256

PM7_Electronic_Energy_ev -65853.86633

PM7_Dipole_Debye 5.48467

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.709

PM7_LUMO_Energy_ev -0.822

PM7_COSMO_Area_square_ang 515.55

PM7_COSMO_Volue_cubic_ang 678.78

PM7_Electron_Affinity_ev 0.822

PM7_Ionization_Energy_ev 8.709

PM7_Energy_Gap_ev 7.887

PM7_Global_Hardness_ev 3.9435

PM7_Global_Softness_ev 0.2535818435400025

PM7_Chemical_Potential_ev -4.7655

PM7_Electronigativity_ev 4.7655

PM7_Back_Donation_Energy_ev -0.985875

PM7_Electrophilicity_ev 2.8794205971852413

OPENEYE_Name 4-amino-~{N}-[(1~{S})-1-(ethoxymethyl)-3-methyl-butyl]-~{N}-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonyl-benzamide

SMILES c1cc(ccc1C(=O)N(C(CC(C)C)COCC)S(=O)(=O)c2ccc(cc2)Cn3c4ccncc4nc3C)N

Canonical_SMILES CCOC[C@@H](N(S(=O)(=O)c1ccc(cc1)Cn1c(C)nc2c1ccnc2)C(=O)c1ccc(cc1)N)CC(C)C

InChI 1/C29H35N5O4S/c1-5-38-19-25(16-20(2)3)34(29(35)23-8-10-24(30)11-9-23)39(36,37)26-12-6-22(7-13-26)18-33-21(4)32-27-17-31-15-14-28(27)33/h6-15,17,20,25H,5,16,18-19,30H2,1-4H3

InChI_3D 1S/C29H35N5O4S/c1-5-38-19-25(16-20(2)3)34(29(35)23-8-10-24(30)11-9-23)39(36,37)26-12-6-22(7-13-26)18-33-21(4)32-27-17-31-15-14-28(27)33/h6-15,17,20,25H,5,16,18-19,30H2,1-4H3/t25-/m0/s1

AuxInfo 1/0/N:21,22,23,20,26,3,4,1,2,5,6,7,8,9,10,25,11,24,27,28,18,13,12,16,29,17,14,15,19,33,30,31,32,34,35,36,37,38,39/E:(2,3)(6,7)(8,9)(10,11)(12,13)(36,37)/CRV:39.6/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;d9;;s1d2;s3d4;s11;s9d14;s5d6;s7d8;;s12;s18;;;;s13;;s21;;s22s23s25;s25s27;s10d11;s14d18;s15s18s24;s16;s19s29;d19;;;s26s27;s17s34d36d37;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s33;s33;/rC:7.9098,5.8585,0;6.6204,4.6976,0;4.5225,3.1314,0;2.8724,3.6676,0;8.5824,5.1115,0;7.293,3.9506,0;4.8331,4.0874,0;3.1831,4.6236,0;.868,.5079,0;;.868,-1.5037,0;6.9322,5.6478,0;3.5437,2.9264,0;1.736,-1.0071,0;1.736,0,0;8.2774,4.1537,0;4.165,4.8384,0;3.2858,-.5036,0;5.7613,6.9483,0;4.2858,-.5035,0;7.0867,10.16,0;3.519,9.6391,0;2.1067,9.7131,0;3.0029,1.262,0;3.4449,8.2268,0;6.3435,9.4909,0;4.8572,8.1527,0;2.7758,8.97,0;4.114,7.4836,0;0,-1.0058,0;2.6938,-1.3184,0;2.6938,.311,0;8.9465,3.4105,0;4.7831,6.7404,0;6.0703,7.8994,0;3.523,6.0985,0;5.4251,5.4804,0;5.6003,8.8218,0;4.4741,5.7894,0;8.0636,6.3343,0;6.1311,4.5944,0;4.8565,2.7594,0;2.3835,3.563,0;9.0711,5.2169,0;7.137,3.4755,0;5.3225,4.1899,0;2.8474,4.9942,0;.868,1.0079,0;-.4337,.2487,0;.8677,-2.0037,0;4.2858,-.0035,0;4.2858,-1.0035,0;4.7858,-.5035,0;7.4212,9.7885,0;7.4583,10.4946,0;6.7521,10.5316,0;3.8535,9.2675,0;3.1844,10.0106,0;3.8905,9.9736,0;2.4783,10.0477,0;1.7351,9.3786,0;1.7721,10.0847,0;2.5273,1.4166,0;3.4784,1.1075,0;3.0733,7.8922,0;3.8165,8.5613,0;6.009,9.8625,0;6.6781,9.1193,0;5.1917,7.7811,0;4.5226,8.5243,0;2.4042,8.6354,0;3.7424,7.1491,0;8.7919,2.935,0;9.4355,3.5145,0;

Duplicates CHEMBL103257

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103257.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103257.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103257.sdf

Formula	C₂₉H₃₅N₅O₄S
MW	549.69
InChIKey	XEBCRNACUABGQF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	74
Number_Heavy_Atoms	39
Number_Rings	4
Number_Bonds	77
Rotat_Bonds	12
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	9
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	4.27
logP	6.3145
PSA	128.79
MR	153.087
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-73.88734
PM7_Total_Energy_ev	-6322.6256
PM7_Electronic_Energy_ev	-65853.86633
PM7_Dipole_Debye	5.48467
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.709
PM7_LUMO_Energy_ev	-0.822
PM7_COSMO_Area_square_ang	515.55
PM7_COSMO_Volue_cubic_ang	678.78
PM7_Electron_Affinity_ev	0.822
PM7_Ionization_Energy_ev	8.709
PM7_Energy_Gap_ev	7.887
PM7_Global_Hardness_ev	3.9435
PM7_Global_Softness_ev	0.2535818435400025
PM7_Chemical_Potential_ev	-4.7655
PM7_Electronigativity_ev	4.7655
PM7_Back_Donation_Energy_ev	-0.985875
PM7_Electrophilicity_ev	2.8794205971852413
OPENEYE_Name	4-amino-~{N}-[(1~{S})-1-(ethoxymethyl)-3-methyl-butyl]-~{N}-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonyl-benzamide
SMILES	c1cc(ccc1C(=O)N(C(CC(C)C)COCC)S(=O)(=O)c2ccc(cc2)Cn3c4ccncc4nc3C)N
Canonical_SMILES	CCOC[C@@H](N(S(=O)(=O)c1ccc(cc1)Cn1c(C)nc2c1ccnc2)C(=O)c1ccc(cc1)N)CC(C)C
InChI	1/C29H35N5O4S/c1-5-38-19-25(16-20(2)3)34(29(35)23-8-10-24(30)11-9-23)39(36,37)26-12-6-22(7-13-26)18-33-21(4)32-27-17-31-15-14-28(27)33/h6-15,17,20,25H,5,16,18-19,30H2,1-4H3
InChI_3D	1S/C29H35N5O4S/c1-5-38-19-25(16-20(2)3)34(29(35)23-8-10-24(30)11-9-23)39(36,37)26-12-6-22(7-13-26)18-33-21(4)32-27-17-31-15-14-28(27)33/h6-15,17,20,25H,5,16,18-19,30H2,1-4H3/t25-/m0/s1
AuxInfo	1/0/N:21,22,23,20,26,3,4,1,2,5,6,7,8,9,10,25,11,24,27,28,18,13,12,16,29,17,14,15,19,33,30,31,32,34,35,36,37,38,39/E:(2,3)(6,7)(8,9)(10,11)(12,13)(36,37)/CRV:39.6/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;d9;;s1d2;s3d4;s11;s9d14;s5d6;s7d8;;s12;s18;;;;s13;;s21;;s22s23s25;s25s27;s10d11;s14d18;s15s18s24;s16;s19s29;d19;;;s26s27;s17s34d36d37;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s33;s33;/rC:7.9098,5.8585,0;6.6204,4.6976,0;4.5225,3.1314,0;2.8724,3.6676,0;8.5824,5.1115,0;7.293,3.9506,0;4.8331,4.0874,0;3.1831,4.6236,0;.868,.5079,0;;.868,-1.5037,0;6.9322,5.6478,0;3.5437,2.9264,0;1.736,-1.0071,0;1.736,0,0;8.2774,4.1537,0;4.165,4.8384,0;3.2858,-.5036,0;5.7613,6.9483,0;4.2858,-.5035,0;7.0867,10.16,0;3.519,9.6391,0;2.1067,9.7131,0;3.0029,1.262,0;3.4449,8.2268,0;6.3435,9.4909,0;4.8572,8.1527,0;2.7758,8.97,0;4.114,7.4836,0;0,-1.0058,0;2.6938,-1.3184,0;2.6938,.311,0;8.9465,3.4105,0;4.7831,6.7404,0;6.0703,7.8994,0;3.523,6.0985,0;5.4251,5.4804,0;5.6003,8.8218,0;4.4741,5.7894,0;8.0636,6.3343,0;6.1311,4.5944,0;4.8565,2.7594,0;2.3835,3.563,0;9.0711,5.2169,0;7.137,3.4755,0;5.3225,4.1899,0;2.8474,4.9942,0;.868,1.0079,0;-.4337,.2487,0;.8677,-2.0037,0;4.2858,-.0035,0;4.2858,-1.0035,0;4.7858,-.5035,0;7.4212,9.7885,0;7.4583,10.4946,0;6.7521,10.5316,0;3.8535,9.2675,0;3.1844,10.0106,0;3.8905,9.9736,0;2.4783,10.0477,0;1.7351,9.3786,0;1.7721,10.0847,0;2.5273,1.4166,0;3.4784,1.1075,0;3.0733,7.8922,0;3.8165,8.5613,0;6.009,9.8625,0;6.6781,9.1193,0;5.1917,7.7811,0;4.5226,8.5243,0;2.4042,8.6354,0;3.7424,7.1491,0;8.7919,2.935,0;9.4355,3.5145,0;
Duplicates	CHEMBL103257
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103257.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103257.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103257.sdf