CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100458_p0_t1 (479)

Formula C₂₉H₄₃N₆O₆S

MW 603.76

InChIKey NALNFOIDKUZXNN-FMOINJMMNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 85

Number_Heavy_Atoms 42

Number_Rings 4

Number_Bonds 88

Rotat_Bonds 18

Unbranched_Chain 7

Chiral_Centers 1

ONatoms 12

HB_Donor 6

HB_Acceptor 5

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP 2.91

logP 3.4446

PSA 181.61

MR 167.939

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -87.21266

PM7_Total_Energy_ev -7203.02384

PM7_Electronic_Energy_ev -79912.49524

PM7_Dipole_Debye 20.93976

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.166

PM7_LUMO_Energy_ev -3.439

PM7_COSMO_Area_square_ang 548.14

PM7_COSMO_Volue_cubic_ang 731.4

PM7_Electron_Affinity_ev 3.439

PM7_Ionization_Energy_ev 11.166

PM7_Energy_Gap_ev 7.727

PM7_Global_Hardness_ev 3.8635

PM7_Global_Softness_ev 0.2588326646822829

PM7_Chemical_Potential_ev -7.3025

PM7_Electronigativity_ev 7.3025

PM7_Back_Donation_Energy_ev -0.965875

PM7_Electrophilicity_ev 6.9013208554419565

OPENEYE_Name [1-[4-(hexylcarbamoylamino)phenyl]sulfonyl-4-piperidyl]methyl-[(2~{S})-2-hydroxy-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]propyl]ammonium

SMILES c1cc2c(c(c1)OCC(C[NH2+]CC3CCN(CC3)S(=O)(=O)c4ccc(cc4)NC(=O)NCCCCCC)O)[nH]c(=O)[nH]2

Canonical_SMILES CCCCCCNC(=O)Nc1ccc(cc1)S(=O)(=O)N1CCC(CC1)C[NH2+]C[C@@H](COc1cccc2c1[nH]c(=O)[nH]2)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)/p+1/fC29H43N6O6S/h30-34H/q+1

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)/p+1/t23-/m0/s1

AuxInfo 1/1/N:20,22,23,24,25,1,2,5,3,4,6,7,15,16,26,17,18,21,27,28,19,10,29,12,8,11,9,14,13,35,34,33,30,31,32,40,37,36,38,39,41,42/E:(9,10)(11,12)(13,14)(16,17)(39,40)/F:m/E:m/CRV:42.6/rA:85cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+OOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;s2;d8;s3d4;d5s9;s6d7;;;;;s15;s16;s15s16;;s19;s20;s22;s23;s24;s25;;;s27s28;s8s13;s9s13;s17s18;s10s14;s14s26;s21s27;d13;d14;;;s29;s11s28;s12s32d38d39;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;s30;s31;s33;s34;s35;s35;s40;/rC:;.868,.5079,0;7.7873,-11.3685,0;9.4174,-10.7744,0;0,-1.0058,0;7.4431,-10.424,0;9.0733,-9.83,0;1.736,0,0;1.736,-1.0071,0;8.7727,-11.5389,0;.868,-1.5037,0;8.0844,-9.65,0;3.2858,-.5036,0;10.1,-12.6517,0;7.6966,-6.0524,0;6.0665,-6.6465,0;8.0408,-6.9968,0;6.4107,-7.5909,0;6.7112,-5.882,0;16.3517,-14.6307,0;5.1962,-5.0061,0;15.3668,-14.4575,0;14.3819,-14.2842,0;13.397,-14.111,0;12.4122,-13.9377,0;11.4273,-13.7645,0;3.4647,-4.0052,0;1.7332,-3.0042,0;2.5989,-3.5047,0;2.6938,.311,0;2.6938,-1.3184,0;7.3996,-7.7709,0;9.1151,-12.4784,0;10.4424,-13.5912,0;4.3304,-4.5057,0;4.2858,-.5035,0;10.7425,-11.8854,0;6.8024,-9.0528,0;8.6815,-8.368,0;2.0984,-4.3704,0;.8674,-2.5037,0;7.742,-8.7104,0;-.4337,.2487,0;.868,1.0079,0;7.4666,-11.7521,0;9.9098,-10.8617,0;-.4327,-1.2564,0;6.9504,-10.3389,0;9.3956,-9.4478,0;7.6954,-5.5524,0;8.1889,-5.9649,0;5.6333,-6.8962,0;5.7457,-6.2629,0;8.4732,-6.7458,0;8.3638,-7.3785,0;6.4089,-8.0909,0;5.9181,-7.677,0;6.8816,-5.4119,0;16.265,-15.1232,0;16.4383,-14.1383,0;16.8441,-14.7174,0;4.9459,-5.439,0;5.4464,-4.5733,0;15.4534,-13.965,0;15.2802,-14.9499,0;14.4685,-13.7918,0;14.2953,-14.7767,0;13.4837,-13.6185,0;13.3104,-14.6034,0;12.4988,-13.4453,0;12.3255,-14.4302,0;11.5139,-13.272,0;11.3407,-14.2569,0;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;2.8483,-1.7939,0;8.7939,-12.8616,0;10.1212,-13.9744,0;4.0802,-4.9385,0;4.5807,-4.0728,0;2.3482,-4.8036,0;

Duplicates CHEMBL100458_p0_t1;CHEMBL100458_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100458_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100458_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100458_p0_t1.sdf

Formula	C₂₉H₄₃N₆O₆S
MW	603.76
InChIKey	NALNFOIDKUZXNN-FMOINJMMNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	85
Number_Heavy_Atoms	42
Number_Rings	4
Number_Bonds	88
Rotat_Bonds	18
Unbranched_Chain	7
Chiral_Centers	1
ONatoms	12
HB_Donor	6
HB_Acceptor	5
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	2.91
logP	3.4446
PSA	181.61
MR	167.939
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-87.21266
PM7_Total_Energy_ev	-7203.02384
PM7_Electronic_Energy_ev	-79912.49524
PM7_Dipole_Debye	20.93976
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.166
PM7_LUMO_Energy_ev	-3.439
PM7_COSMO_Area_square_ang	548.14
PM7_COSMO_Volue_cubic_ang	731.4
PM7_Electron_Affinity_ev	3.439
PM7_Ionization_Energy_ev	11.166
PM7_Energy_Gap_ev	7.727
PM7_Global_Hardness_ev	3.8635
PM7_Global_Softness_ev	0.2588326646822829
PM7_Chemical_Potential_ev	-7.3025
PM7_Electronigativity_ev	7.3025
PM7_Back_Donation_Energy_ev	-0.965875
PM7_Electrophilicity_ev	6.9013208554419565
OPENEYE_Name	[1-[4-(hexylcarbamoylamino)phenyl]sulfonyl-4-piperidyl]methyl-[(2~{S})-2-hydroxy-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]propyl]ammonium
SMILES	c1cc2c(c(c1)OCC(C[NH2+]CC3CCN(CC3)S(=O)(=O)c4ccc(cc4)NC(=O)NCCCCCC)O)[nH]c(=O)[nH]2
Canonical_SMILES	CCCCCCNC(=O)Nc1ccc(cc1)S(=O)(=O)N1CCC(CC1)C[NH2+]C[C@@H](COc1cccc2c1[nH]c(=O)[nH]2)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)/p+1/fC29H43N6O6S/h30-34H/q+1
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)/p+1/t23-/m0/s1
AuxInfo	1/1/N:20,22,23,24,25,1,2,5,3,4,6,7,15,16,26,17,18,21,27,28,19,10,29,12,8,11,9,14,13,35,34,33,30,31,32,40,37,36,38,39,41,42/E:(9,10)(11,12)(13,14)(16,17)(39,40)/F:m/E:m/CRV:42.6/rA:85cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+OOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;s2;d8;s3d4;d5s9;s6d7;;;;;s15;s16;s15s16;;s19;s20;s22;s23;s24;s25;;;s27s28;s8s13;s9s13;s17s18;s10s14;s14s26;s21s27;d13;d14;;;s29;s11s28;s12s32d38d39;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;s30;s31;s33;s34;s35;s35;s40;/rC:;.868,.5079,0;7.7873,-11.3685,0;9.4174,-10.7744,0;0,-1.0058,0;7.4431,-10.424,0;9.0733,-9.83,0;1.736,0,0;1.736,-1.0071,0;8.7727,-11.5389,0;.868,-1.5037,0;8.0844,-9.65,0;3.2858,-.5036,0;10.1,-12.6517,0;7.6966,-6.0524,0;6.0665,-6.6465,0;8.0408,-6.9968,0;6.4107,-7.5909,0;6.7112,-5.882,0;16.3517,-14.6307,0;5.1962,-5.0061,0;15.3668,-14.4575,0;14.3819,-14.2842,0;13.397,-14.111,0;12.4122,-13.9377,0;11.4273,-13.7645,0;3.4647,-4.0052,0;1.7332,-3.0042,0;2.5989,-3.5047,0;2.6938,.311,0;2.6938,-1.3184,0;7.3996,-7.7709,0;9.1151,-12.4784,0;10.4424,-13.5912,0;4.3304,-4.5057,0;4.2858,-.5035,0;10.7425,-11.8854,0;6.8024,-9.0528,0;8.6815,-8.368,0;2.0984,-4.3704,0;.8674,-2.5037,0;7.742,-8.7104,0;-.4337,.2487,0;.868,1.0079,0;7.4666,-11.7521,0;9.9098,-10.8617,0;-.4327,-1.2564,0;6.9504,-10.3389,0;9.3956,-9.4478,0;7.6954,-5.5524,0;8.1889,-5.9649,0;5.6333,-6.8962,0;5.7457,-6.2629,0;8.4732,-6.7458,0;8.3638,-7.3785,0;6.4089,-8.0909,0;5.9181,-7.677,0;6.8816,-5.4119,0;16.265,-15.1232,0;16.4383,-14.1383,0;16.8441,-14.7174,0;4.9459,-5.439,0;5.4464,-4.5733,0;15.4534,-13.965,0;15.2802,-14.9499,0;14.4685,-13.7918,0;14.2953,-14.7767,0;13.4837,-13.6185,0;13.3104,-14.6034,0;12.4988,-13.4453,0;12.3255,-14.4302,0;11.5139,-13.272,0;11.3407,-14.2569,0;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;2.8483,-1.7939,0;8.7939,-12.8616,0;10.1212,-13.9744,0;4.0802,-4.9385,0;4.5807,-4.0728,0;2.3482,-4.8036,0;
Duplicates	CHEMBL100458_p0_t1;CHEMBL100458_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100458_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100458_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100458_p0_t1.sdf