CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100458_p0_t0 (478)

Formula C₂₉H₄₂N₆O₆S

MW 602.75

InChIKey NALNFOIDKUZXNN-IGGDZUGZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 84

Number_Heavy_Atoms 42

Number_Rings 4

Number_Bonds 87

Rotat_Bonds 19

Unbranched_Chain 7

Chiral_Centers 1

ONatoms 12

HB_Donor 6

HB_Acceptor 6

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP 2.89

logP 5.274

PSA 177.29

MR 165.879

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -179.28412

PM7_Total_Energy_ev -7194.14982

PM7_Electronic_Energy_ev -73182.95944

PM7_Dipole_Debye 11.39488

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.656

PM7_LUMO_Energy_ev -0.468

PM7_COSMO_Area_square_ang 586.27

PM7_COSMO_Volue_cubic_ang 731.21

PM7_Electron_Affinity_ev 0.468

PM7_Ionization_Energy_ev 8.656

PM7_Energy_Gap_ev 8.188

PM7_Global_Hardness_ev 4.094

PM7_Global_Softness_ev 0.24425989252564728

PM7_Chemical_Potential_ev -4.562

PM7_Electronigativity_ev 4.562

PM7_Back_Donation_Energy_ev -1.0235

PM7_Electrophilicity_ev 2.5417493893502687

OPENEYE_Name 1-hexyl-3-[4-[[4-[[[(2~{S})-2-hydroxy-3-[(2-hydroxy-1~{H}-benzimidazol-4-yl)oxy]propyl]amino]methyl]-1-piperidyl]sulfonyl]phenyl]urea

SMILES c1cc2c(c(c1)OCC(CNCC3CCN(CC3)S(=O)(=O)c4ccc(cc4)NC(=O)NCCCCCC)O)nc([nH]2)O

Canonical_SMILES CCCCCCNC(=O)Nc1ccc(cc1)S(=O)(=O)N1CCC(CC1)CNC[C@@H](COc1cccc2c1nc([nH]2)O)O

InChI 1/C29H42N6O6S/c1-2-3-4-5-15-31-28(37)32-22-9-11-24(12-10-22)42(39,40)35-16-13-21(14-17-35)18-30-19-23(36)20-41-26-8-6-7-25-27(26)34-29(38)33-25/h6-12,21,23,30,36H,2-5,13-20H2,1H3,(H2,31,32,37)(H2,33,34,38)/f/h31-33,38H

InChI_3D 1S/C29H42N6O6S/c1-2-3-4-5-15-31-28(37)32-22-9-11-24(12-10-22)42(39,40)35-16-13-21(14-17-35)18-30-19-23(36)20-41-26-8-6-7-25-27(26)34-29(38)33-25/h6-12,21,23,30,36H,2-5,13-20H2,1H3,(H2,31,32,37)(H2,33,34,38)/t23-/m0/s1

AuxInfo 1/1/N:20,22,23,24,25,1,2,5,3,4,6,7,15,16,26,17,18,21,27,28,19,10,29,12,9,11,8,14,13,35,34,33,31,30,32,40,36,39,37,38,41,42/E:(9,10)(11,12)(13,14)(16,17)(39,40)/F:m/E:m/CRV:42.6/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;;s2d8;s3d4;d5s8;s6d7;;;;;s15;s16;s15s16;;s19;s20;s22;s23;s24;s25;;;s27s28;s8d13;s9s13;s17s18;s10s14;s14s26;s21s27;d14;;;s13;s29;s11s28;s12s32d37d38;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s31;s33;s34;s35;s39;s40;/rC:;.868,.5079,0;.1155,-10.9308,0;1.445,-12.0455,0;0,-1.0058,0;.7613,-10.1605,0;2.0908,-11.2752,0;1.736,-1.0071,0;1.736,0,0;.4606,-11.8694,0;.868,-1.5037,0;1.7523,-10.3288,0;3.2858,-.5036,0;-1.1667,-12.4625,0;4.674,-8.1942,0;3.3445,-7.0795,0;4.0282,-8.9645,0;2.6986,-7.8498,0;4.3289,-7.2557,0;-7.7185,-12.1893,0;4.3298,-5.5057,0;-6.7336,-12.3625,0;-5.7487,-12.5358,0;-4.7638,-12.709,0;-3.779,-12.8823,0;-2.7941,-13.0555,0;3.4647,-4.0052,0;1.7332,-3.0042,0;2.5989,-3.5047,0;2.6938,-1.3184,0;2.6938,.311,0;3.0372,-8.7962,0;-.1819,-12.6357,0;-1.8092,-13.2288,0;4.3304,-4.5057,0;-1.5091,-11.5229,0;1.6284,-8.9201,0;3.161,-10.205,0;4.2858,-.5035,0;2.0984,-4.3704,0;.8674,-2.5037,0;2.3947,-9.5625,0;-.4337,.2487,0;.868,1.0079,0;-.3771,-10.8449,0;1.6155,-12.5156,0;-.4327,-1.2564,0;.5887,-9.6913,0;2.583,-11.3633,0;5.1064,-7.9432,0;4.9959,-8.5768,0;2.9116,-6.8293,0;3.5162,-6.61,0;4.4618,-9.2135,0;3.8592,-9.4351,0;2.2647,-8.0983,0;2.3778,-7.4663,0;4.8211,-7.1682,0;-7.8051,-12.6817,0;-7.6318,-11.6968,0;-8.2109,-12.1026,0;3.8298,-5.5054,0;4.8298,-5.5059,0;-6.647,-11.8701,0;-6.8202,-12.855,0;-5.6621,-12.0433,0;-5.8353,-13.0282,0;-4.6772,-12.2166,0;-4.8505,-13.2015,0;-3.6923,-12.3898,0;-3.8656,-13.3747,0;-2.7075,-12.5631,0;-2.8807,-13.548,0;3.7149,-3.5723,0;3.2144,-4.438,0;1.4829,-3.4371,0;1.9834,-2.5713,0;2.8492,-3.0718,0;2.8483,.7865,0;-.0107,-13.1055,0;-1.638,-13.6985,0;4.7636,-4.2559,0;4.5358,-.0705,0;2.3482,-4.8036,0;

Duplicates CHEMBL100458_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100458_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100458_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100458_p0_t0.sdf

Formula	C₂₉H₄₂N₆O₆S
MW	602.75
InChIKey	NALNFOIDKUZXNN-IGGDZUGZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	84
Number_Heavy_Atoms	42
Number_Rings	4
Number_Bonds	87
Rotat_Bonds	19
Unbranched_Chain	7
Chiral_Centers	1
ONatoms	12
HB_Donor	6
HB_Acceptor	6
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	2.89
logP	5.274
PSA	177.29
MR	165.879
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-179.28412
PM7_Total_Energy_ev	-7194.14982
PM7_Electronic_Energy_ev	-73182.95944
PM7_Dipole_Debye	11.39488
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.656
PM7_LUMO_Energy_ev	-0.468
PM7_COSMO_Area_square_ang	586.27
PM7_COSMO_Volue_cubic_ang	731.21
PM7_Electron_Affinity_ev	0.468
PM7_Ionization_Energy_ev	8.656
PM7_Energy_Gap_ev	8.188
PM7_Global_Hardness_ev	4.094
PM7_Global_Softness_ev	0.24425989252564728
PM7_Chemical_Potential_ev	-4.562
PM7_Electronigativity_ev	4.562
PM7_Back_Donation_Energy_ev	-1.0235
PM7_Electrophilicity_ev	2.5417493893502687
OPENEYE_Name	1-hexyl-3-[4-[[4-[[[(2~{S})-2-hydroxy-3-[(2-hydroxy-1~{H}-benzimidazol-4-yl)oxy]propyl]amino]methyl]-1-piperidyl]sulfonyl]phenyl]urea
SMILES	c1cc2c(c(c1)OCC(CNCC3CCN(CC3)S(=O)(=O)c4ccc(cc4)NC(=O)NCCCCCC)O)nc([nH]2)O
Canonical_SMILES	CCCCCCNC(=O)Nc1ccc(cc1)S(=O)(=O)N1CCC(CC1)CNC[C@@H](COc1cccc2c1nc([nH]2)O)O
InChI	1/C29H42N6O6S/c1-2-3-4-5-15-31-28(37)32-22-9-11-24(12-10-22)42(39,40)35-16-13-21(14-17-35)18-30-19-23(36)20-41-26-8-6-7-25-27(26)34-29(38)33-25/h6-12,21,23,30,36H,2-5,13-20H2,1H3,(H2,31,32,37)(H2,33,34,38)/f/h31-33,38H
InChI_3D	1S/C29H42N6O6S/c1-2-3-4-5-15-31-28(37)32-22-9-11-24(12-10-22)42(39,40)35-16-13-21(14-17-35)18-30-19-23(36)20-41-26-8-6-7-25-27(26)34-29(38)33-25/h6-12,21,23,30,36H,2-5,13-20H2,1H3,(H2,31,32,37)(H2,33,34,38)/t23-/m0/s1
AuxInfo	1/1/N:20,22,23,24,25,1,2,5,3,4,6,7,15,16,26,17,18,21,27,28,19,10,29,12,9,11,8,14,13,35,34,33,31,30,32,40,36,39,37,38,41,42/E:(9,10)(11,12)(13,14)(16,17)(39,40)/F:m/E:m/CRV:42.6/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;;s2d8;s3d4;d5s8;s6d7;;;;;s15;s16;s15s16;;s19;s20;s22;s23;s24;s25;;;s27s28;s8d13;s9s13;s17s18;s10s14;s14s26;s21s27;d14;;;s13;s29;s11s28;s12s32d37d38;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s31;s33;s34;s35;s39;s40;/rC:;.868,.5079,0;.1155,-10.9308,0;1.445,-12.0455,0;0,-1.0058,0;.7613,-10.1605,0;2.0908,-11.2752,0;1.736,-1.0071,0;1.736,0,0;.4606,-11.8694,0;.868,-1.5037,0;1.7523,-10.3288,0;3.2858,-.5036,0;-1.1667,-12.4625,0;4.674,-8.1942,0;3.3445,-7.0795,0;4.0282,-8.9645,0;2.6986,-7.8498,0;4.3289,-7.2557,0;-7.7185,-12.1893,0;4.3298,-5.5057,0;-6.7336,-12.3625,0;-5.7487,-12.5358,0;-4.7638,-12.709,0;-3.779,-12.8823,0;-2.7941,-13.0555,0;3.4647,-4.0052,0;1.7332,-3.0042,0;2.5989,-3.5047,0;2.6938,-1.3184,0;2.6938,.311,0;3.0372,-8.7962,0;-.1819,-12.6357,0;-1.8092,-13.2288,0;4.3304,-4.5057,0;-1.5091,-11.5229,0;1.6284,-8.9201,0;3.161,-10.205,0;4.2858,-.5035,0;2.0984,-4.3704,0;.8674,-2.5037,0;2.3947,-9.5625,0;-.4337,.2487,0;.868,1.0079,0;-.3771,-10.8449,0;1.6155,-12.5156,0;-.4327,-1.2564,0;.5887,-9.6913,0;2.583,-11.3633,0;5.1064,-7.9432,0;4.9959,-8.5768,0;2.9116,-6.8293,0;3.5162,-6.61,0;4.4618,-9.2135,0;3.8592,-9.4351,0;2.2647,-8.0983,0;2.3778,-7.4663,0;4.8211,-7.1682,0;-7.8051,-12.6817,0;-7.6318,-11.6968,0;-8.2109,-12.1026,0;3.8298,-5.5054,0;4.8298,-5.5059,0;-6.647,-11.8701,0;-6.8202,-12.855,0;-5.6621,-12.0433,0;-5.8353,-13.0282,0;-4.6772,-12.2166,0;-4.8505,-13.2015,0;-3.6923,-12.3898,0;-3.8656,-13.3747,0;-2.7075,-12.5631,0;-2.8807,-13.548,0;3.7149,-3.5723,0;3.2144,-4.438,0;1.4829,-3.4371,0;1.9834,-2.5713,0;2.8492,-3.0718,0;2.8483,.7865,0;-.0107,-13.1055,0;-1.638,-13.6985,0;4.7636,-4.2559,0;4.5358,-.0705,0;2.3482,-4.8036,0;
Duplicates	CHEMBL100458_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100458_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100458_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100458_p0_t0.sdf