CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100624_s0_p7 (658)

Formula C₂₀H₂₅N₄O₄S

MW 417.5

InChIKey LGBOEQXBWBWQKT-QPILWJDHNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 54

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 56

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.08

logP 1.9009

PSA 118.44

MR 112.455

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 79.33306

PM7_Total_Energy_ev -4888.45538

PM7_Electronic_Energy_ev -42743.27269

PM7_Dipole_Debye 22.24286

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.377

PM7_LUMO_Energy_ev -4.417

PM7_COSMO_Area_square_ang 383.13

PM7_COSMO_Volue_cubic_ang 503.73

PM7_Electron_Affinity_ev 4.417

PM7_Ionization_Energy_ev 11.377

PM7_Energy_Gap_ev 6.96

PM7_Global_Hardness_ev 3.48

PM7_Global_Softness_ev 0.28735632183908044

PM7_Chemical_Potential_ev -7.897

PM7_Electronigativity_ev 7.897

PM7_Back_Donation_Energy_ev -0.87

PM7_Electrophilicity_ev 8.960144971264368

OPENEYE_Name [(2~{S})-2-hydroxy-3-[4-(methanesulfonamido)phenoxy]propyl]-[(4-imidazol-1-ylphenyl)methyl]ammonium

SMILES c1cc(ccc1C[NH2+]CC(COc2ccc(cc2)NS(=O)(=O)C)O)n3ccnc3

Canonical_SMILES O[C@H](COc1ccc(cc1)NS(=O)(=O)C)C[NH2+]Cc1ccc(cc1)n1ccnc1

InChI 1/C20H24N4O4S/c1-29(26,27)23-17-4-8-20(9-5-17)28-14-19(25)13-22-12-16-2-6-18(7-3-16)24-11-10-21-15-24/h2-11,15,19,22-23,25H,12-14H2,1H3/p+1/fC20H25N4O4S/h22H/q+1

InChI_3D 1S/C20H24N4O4S/c1-29(26,27)23-17-4-8-20(9-5-17)28-14-19(25)13-22-12-16-2-6-18(7-3-16)24-11-10-21-15-24/h2-11,15,19,22-23,25H,12-14H2,1H3/p+1/t19-/m0/s1

AuxInfo 1/1/N:16,1,2,5,6,3,4,7,8,13,14,17,18,19,15,9,11,10,20,12,21,24,23,22,27,25,26,28,29/E:(2,3)(4,5)(6,7)(8,9)(26,27)/F:m/E:m/CRV:29.6/rA:54cCCCCCCCCCCCCCCCCCCCCNNNN+OOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;s1d2;s3d4;s5d6;s7d8;;d13;;;s9;;;s18s19;s13d15;s10s14s15;s11;s17s18;;;s20;s12s19;s16s23d25d26;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s23;s24;s27;s24;s15;/rC:1.3644,4.0568,0;-.3706,4.0542,0;1.3659,3.0516,0;-.3691,3.049,0;2.9991,5.9468,0;4.5004,6.8166,0;2.4952,6.8166,0;3.9964,7.6864,0;.4961,4.553,0;.4992,2.5426,0;3.9992,5.9513,0;2.9913,7.6908,0;;-.3065,.9519,0;1.3131,.9519,0;6.8765,4.4401,0;.4946,5.553,0;.4915,7.553,0;1.49,8.5545,0;.49,8.553,0;1.0014,0,0;.5007,1.5426,0;4.8765,4.4371,0;.493,6.553,0;5.878,3.4386,0;5.875,5.4386,0;.4885,9.553,0;2.49,8.5561,0;5.8765,4.4386,0;1.7966,4.3081,0;-.8037,4.3041,0;1.8,2.8036,0;-.8025,2.7996,0;2.7504,5.5131,0;5.0004,6.8167,0;1.9952,6.8144,0;4.2471,8.1191,0;-.2944,-.4041,0;-.7821,1.1062,0;6.8757,4.9401,0;6.8772,3.9401,0;7.3765,4.4409,0;-.0054,5.5522,0;.9946,5.5538,0;.9915,7.5538,0;-.0085,7.5522,0;1.4892,9.0545,0;1.4907,8.0545,0;-.01,8.5522,0;4.6271,4.0037,0;-.007,6.5522,0;.0551,9.8023,0;.993,6.5538,0;1.7888,1.1058,0;

Duplicates CHEMBL100624_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100624_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100624_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100624_s0_p7.sdf

Formula	C₂₀H₂₅N₄O₄S
MW	417.5
InChIKey	LGBOEQXBWBWQKT-QPILWJDHNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	54
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	56
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.08
logP	1.9009
PSA	118.44
MR	112.455
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	79.33306
PM7_Total_Energy_ev	-4888.45538
PM7_Electronic_Energy_ev	-42743.27269
PM7_Dipole_Debye	22.24286
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.377
PM7_LUMO_Energy_ev	-4.417
PM7_COSMO_Area_square_ang	383.13
PM7_COSMO_Volue_cubic_ang	503.73
PM7_Electron_Affinity_ev	4.417
PM7_Ionization_Energy_ev	11.377
PM7_Energy_Gap_ev	6.96
PM7_Global_Hardness_ev	3.48
PM7_Global_Softness_ev	0.28735632183908044
PM7_Chemical_Potential_ev	-7.897
PM7_Electronigativity_ev	7.897
PM7_Back_Donation_Energy_ev	-0.87
PM7_Electrophilicity_ev	8.960144971264368
OPENEYE_Name	[(2~{S})-2-hydroxy-3-[4-(methanesulfonamido)phenoxy]propyl]-[(4-imidazol-1-ylphenyl)methyl]ammonium
SMILES	c1cc(ccc1C[NH2+]CC(COc2ccc(cc2)NS(=O)(=O)C)O)n3ccnc3
Canonical_SMILES	O[C@H](COc1ccc(cc1)NS(=O)(=O)C)C[NH2+]Cc1ccc(cc1)n1ccnc1
InChI	1/C20H24N4O4S/c1-29(26,27)23-17-4-8-20(9-5-17)28-14-19(25)13-22-12-16-2-6-18(7-3-16)24-11-10-21-15-24/h2-11,15,19,22-23,25H,12-14H2,1H3/p+1/fC20H25N4O4S/h22H/q+1
InChI_3D	1S/C20H24N4O4S/c1-29(26,27)23-17-4-8-20(9-5-17)28-14-19(25)13-22-12-16-2-6-18(7-3-16)24-11-10-21-15-24/h2-11,15,19,22-23,25H,12-14H2,1H3/p+1/t19-/m0/s1
AuxInfo	1/1/N:16,1,2,5,6,3,4,7,8,13,14,17,18,19,15,9,11,10,20,12,21,24,23,22,27,25,26,28,29/E:(2,3)(4,5)(6,7)(8,9)(26,27)/F:m/E:m/CRV:29.6/rA:54cCCCCCCCCCCCCCCCCCCCCNNNN+OOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;s1d2;s3d4;s5d6;s7d8;;d13;;;s9;;;s18s19;s13d15;s10s14s15;s11;s17s18;;;s20;s12s19;s16s23d25d26;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s23;s24;s27;s24;s15;/rC:1.3644,4.0568,0;-.3706,4.0542,0;1.3659,3.0516,0;-.3691,3.049,0;2.9991,5.9468,0;4.5004,6.8166,0;2.4952,6.8166,0;3.9964,7.6864,0;.4961,4.553,0;.4992,2.5426,0;3.9992,5.9513,0;2.9913,7.6908,0;;-.3065,.9519,0;1.3131,.9519,0;6.8765,4.4401,0;.4946,5.553,0;.4915,7.553,0;1.49,8.5545,0;.49,8.553,0;1.0014,0,0;.5007,1.5426,0;4.8765,4.4371,0;.493,6.553,0;5.878,3.4386,0;5.875,5.4386,0;.4885,9.553,0;2.49,8.5561,0;5.8765,4.4386,0;1.7966,4.3081,0;-.8037,4.3041,0;1.8,2.8036,0;-.8025,2.7996,0;2.7504,5.5131,0;5.0004,6.8167,0;1.9952,6.8144,0;4.2471,8.1191,0;-.2944,-.4041,0;-.7821,1.1062,0;6.8757,4.9401,0;6.8772,3.9401,0;7.3765,4.4409,0;-.0054,5.5522,0;.9946,5.5538,0;.9915,7.5538,0;-.0085,7.5522,0;1.4892,9.0545,0;1.4907,8.0545,0;-.01,8.5522,0;4.6271,4.0037,0;-.007,6.5522,0;.0551,9.8023,0;.993,6.5538,0;1.7888,1.1058,0;
Duplicates	CHEMBL100624_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100624_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100624_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100624_s0_p7.sdf