CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103210 (3320)

Formula C₂₉H₃₇N₅O₃S

MW 535.7

InChIKey KBLZCVLCFIQLGH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 75

Number_Heavy_Atoms 38

Number_Rings 4

Number_Bonds 78

Rotat_Bonds 12

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 8

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 5

logP 6.6743

PSA 111.72

MR 152.665

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -37.78214

PM7_Total_Energy_ev -6054.18371

PM7_Electronic_Energy_ev -63370.48269

PM7_Dipole_Debye 7.02628

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.353

PM7_LUMO_Energy_ev -0.689

PM7_COSMO_Area_square_ang 516.4

PM7_COSMO_Volue_cubic_ang 669.7

PM7_Electron_Affinity_ev 0.689

PM7_Ionization_Energy_ev 8.353

PM7_Energy_Gap_ev 7.664

PM7_Global_Hardness_ev 3.832

PM7_Global_Softness_ev 0.2609603340292276

PM7_Chemical_Potential_ev -4.521

PM7_Electronigativity_ev 4.521

PM7_Back_Donation_Energy_ev -0.958

PM7_Electrophilicity_ev 2.6669416753653445

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

SMILES c1cc(ccc1CN(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)Cc1ccc(cc1)N)CC(C)C

InChI 1/C29H37N5O3S/c1-5-37-20-26(16-21(2)3)34(19-24-6-10-25(30)11-7-24)38(35,36)27-12-8-23(9-13-27)18-33-22(4)32-28-17-31-15-14-29(28)33/h6-15,17,21,26H,5,16,18-20,30H2,1-4H3

InChI_3D 1S/C29H37N5O3S/c1-5-37-20-26(16-21(2)3)34(19-24-6-10-25(30)11-7-24)38(35,36)27-12-8-23(9-13-27)18-33-22(4)32-28-17-31-15-14-29(28)33/h6-15,17,21,26H,5,16,18-20,30H2,1-4H3/t26-/m0/s1

AuxInfo 1/0/N:20,21,22,19,26,1,2,3,4,5,6,7,8,9,10,25,11,23,24,27,28,18,12,13,16,29,17,14,15,33,30,31,32,34,35,36,37,38/E:(2,3)(6,7)(8,9)(10,11)(12,13)(35,36)/CRV:38.6/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;d9;;s3d4;s1d2;s11;s9d14;s5d6;s7d8;;s18;;;;s12;s13;;s20;;s21s22s25;s25s27;s10d11;s14d18;s15s18s23;s16;s24s29;;;s26s27;s17s34d35d36;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s33;s33;/rC:1.7337,7.8602,0;3.0231,9.0211,0;2.6406,2.9543,0;4.2907,2.4181,0;1.0611,8.6072,0;2.3505,9.7681,0;2.9513,3.9103,0;4.6013,3.3741,0;.868,.5079,0;;.868,-1.5037,0;3.3119,2.2131,0;2.7113,8.0709,0;1.736,-1.0071,0;1.736,0,0;1.3661,9.5649,0;3.9332,4.1251,0;3.2858,-.5036,0;4.2858,-.5035,0;9.4421,7.0666,0;6.0919,8.3992,0;4.9058,9.1695,0;3.0029,1.262,0;3.8822,6.7703,0;5.3216,7.2132,0;8.4639,6.8587,0;6.5076,6.4429,0;5.1137,8.1914,0;5.5295,6.235,0;0,-1.0058,0;2.6938,-1.3184,0;2.6938,.311,0;.697,10.3081,0;4.5513,6.0272,0;3.2912,5.3852,0;5.1933,4.7671,0;7.4858,6.6508,0;4.2423,5.0761,0;1.5799,7.3844,0;3.5123,9.1243,0;2.1517,2.8497,0;4.6247,2.0461,0;.5723,8.5018,0;2.5064,10.2431,0;2.6156,4.2809,0;5.0907,3.4766,0;.868,1.0079,0;-.4337,.2487,0;.8677,-2.0037,0;4.2858,-.0035,0;4.2858,-1.0035,0;4.7858,-.5035,0;9.546,6.5775,0;9.3382,7.5556,0;9.9312,7.1705,0;6.1958,7.9102,0;5.9879,8.8883,0;6.5809,8.5032,0;5.3949,9.2734,0;4.4168,9.0656,0;4.8019,9.6586,0;3.4784,1.1075,0;2.5273,1.4166,0;4.2538,7.1049,0;3.5106,6.4358,0;5.8107,7.3171,0;4.8325,7.1093,0;8.5679,6.3696,0;8.36,7.3478,0;6.6116,5.9538,0;6.4037,6.932,0;4.6246,8.0874,0;5.6334,5.746,0;.2079,10.2042,0;.8515,10.7836,0;

Duplicates CHEMBL103210

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103210.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103210.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103210.sdf

Formula	C₂₉H₃₇N₅O₃S
MW	535.7
InChIKey	KBLZCVLCFIQLGH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	75
Number_Heavy_Atoms	38
Number_Rings	4
Number_Bonds	78
Rotat_Bonds	12
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	8
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	5
logP	6.6743
PSA	111.72
MR	152.665
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-37.78214
PM7_Total_Energy_ev	-6054.18371
PM7_Electronic_Energy_ev	-63370.48269
PM7_Dipole_Debye	7.02628
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.353
PM7_LUMO_Energy_ev	-0.689
PM7_COSMO_Area_square_ang	516.4
PM7_COSMO_Volue_cubic_ang	669.7
PM7_Electron_Affinity_ev	0.689
PM7_Ionization_Energy_ev	8.353
PM7_Energy_Gap_ev	7.664
PM7_Global_Hardness_ev	3.832
PM7_Global_Softness_ev	0.2609603340292276
PM7_Chemical_Potential_ev	-4.521
PM7_Electronigativity_ev	4.521
PM7_Back_Donation_Energy_ev	-0.958
PM7_Electrophilicity_ev	2.6669416753653445
OPENEYE_Name	~{N}-[(4-aminophenyl)methyl]-~{N}-[(1~{S})-1-(ethoxymethyl)-3-methyl-butyl]-4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzenesulfonamide
SMILES	c1cc(ccc1CN(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)Cc1ccc(cc1)N)CC(C)C
InChI	1/C29H37N5O3S/c1-5-37-20-26(16-21(2)3)34(19-24-6-10-25(30)11-7-24)38(35,36)27-12-8-23(9-13-27)18-33-22(4)32-28-17-31-15-14-29(28)33/h6-15,17,21,26H,5,16,18-20,30H2,1-4H3
InChI_3D	1S/C29H37N5O3S/c1-5-37-20-26(16-21(2)3)34(19-24-6-10-25(30)11-7-24)38(35,36)27-12-8-23(9-13-27)18-33-22(4)32-28-17-31-15-14-29(28)33/h6-15,17,21,26H,5,16,18-20,30H2,1-4H3/t26-/m0/s1
AuxInfo	1/0/N:20,21,22,19,26,1,2,3,4,5,6,7,8,9,10,25,11,23,24,27,28,18,12,13,16,29,17,14,15,33,30,31,32,34,35,36,37,38/E:(2,3)(6,7)(8,9)(10,11)(12,13)(35,36)/CRV:38.6/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;d9;;s3d4;s1d2;s11;s9d14;s5d6;s7d8;;s18;;;;s12;s13;;s20;;s21s22s25;s25s27;s10d11;s14d18;s15s18s23;s16;s24s29;;;s26s27;s17s34d35d36;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s33;s33;/rC:1.7337,7.8602,0;3.0231,9.0211,0;2.6406,2.9543,0;4.2907,2.4181,0;1.0611,8.6072,0;2.3505,9.7681,0;2.9513,3.9103,0;4.6013,3.3741,0;.868,.5079,0;;.868,-1.5037,0;3.3119,2.2131,0;2.7113,8.0709,0;1.736,-1.0071,0;1.736,0,0;1.3661,9.5649,0;3.9332,4.1251,0;3.2858,-.5036,0;4.2858,-.5035,0;9.4421,7.0666,0;6.0919,8.3992,0;4.9058,9.1695,0;3.0029,1.262,0;3.8822,6.7703,0;5.3216,7.2132,0;8.4639,6.8587,0;6.5076,6.4429,0;5.1137,8.1914,0;5.5295,6.235,0;0,-1.0058,0;2.6938,-1.3184,0;2.6938,.311,0;.697,10.3081,0;4.5513,6.0272,0;3.2912,5.3852,0;5.1933,4.7671,0;7.4858,6.6508,0;4.2423,5.0761,0;1.5799,7.3844,0;3.5123,9.1243,0;2.1517,2.8497,0;4.6247,2.0461,0;.5723,8.5018,0;2.5064,10.2431,0;2.6156,4.2809,0;5.0907,3.4766,0;.868,1.0079,0;-.4337,.2487,0;.8677,-2.0037,0;4.2858,-.0035,0;4.2858,-1.0035,0;4.7858,-.5035,0;9.546,6.5775,0;9.3382,7.5556,0;9.9312,7.1705,0;6.1958,7.9102,0;5.9879,8.8883,0;6.5809,8.5032,0;5.3949,9.2734,0;4.4168,9.0656,0;4.8019,9.6586,0;3.4784,1.1075,0;2.5273,1.4166,0;4.2538,7.1049,0;3.5106,6.4358,0;5.8107,7.3171,0;4.8325,7.1093,0;8.5679,6.3696,0;8.36,7.3478,0;6.6116,5.9538,0;6.4037,6.932,0;4.6246,8.0874,0;5.6334,5.746,0;.2079,10.2042,0;.8515,10.7836,0;
Duplicates	CHEMBL103210
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103210.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103210.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103210.sdf