CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102836_p7 (2947)

Formula C₂₄H₂₉N₂O₆S

MW 473.56

InChIKey NKXLKYUWDGYVFN-MCVDRFDTNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 62

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 64

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 8

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.18

logP 3.3211

PSA 130.08

MR 128.494

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -36.57892

PM7_Total_Energy_ev -5652.95502

PM7_Electronic_Energy_ev -52105.65662

PM7_Dipole_Debye 9.92765

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.56

PM7_LUMO_Energy_ev -3.525

PM7_COSMO_Area_square_ang 450.01

PM7_COSMO_Volue_cubic_ang 555.63

PM7_Electron_Affinity_ev 3.525

PM7_Ionization_Energy_ev 11.56

PM7_Energy_Gap_ev 8.035

PM7_Global_Hardness_ev 4.0175

PM7_Global_Softness_ev 0.24891101431238333

PM7_Chemical_Potential_ev -7.5425

PM7_Electronigativity_ev 7.5425

PM7_Back_Donation_Energy_ev -1.004375

PM7_Electrophilicity_ev 7.080187461107654

OPENEYE_Name bis(4-methoxyphenyl)methyl-[(2~{R})-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]ammonium

SMILES c1cc(ccc1C(c2ccc(cc2)OC)[NH2+]CC(c3ccc(c(c3)NS(=O)(=O)C)O)O)OC

Canonical_SMILES COc1ccc(cc1)C(c1ccc(cc1)OC)[NH2+]C[C@@H](c1ccc(c(c1)NS(=O)(=O)C)O)O

InChI 1/C24H28N2O6S/c1-31-19-9-4-16(5-10-19)24(17-6-11-20(32-2)12-7-17)25-15-23(28)18-8-13-22(27)21(14-18)26-33(3,29)30/h4-14,23-28H,15H2,1-3H3/p+1/fC24H29N2O6S/h25H/q+1

InChI_3D 1S/C24H28N2O6S/c1-31-19-9-4-16(5-10-19)24(17-6-11-20(32-2)12-7-17)25-15-23(28)18-8-13-22(27)21(14-18)26-33(3,29)30/h4-14,23-28H,15H2,1-3H3/p+1/t23-/m0/s1

AuxInfo 1/1/N:19,20,21,1,2,3,4,5,6,7,8,9,10,11,22,12,13,14,16,17,15,18,24,23,26,25,29,30,27,28,31,32,33/E:(1,2)(4,5,6,7)(9,10,11,12)(16,17)(19,20)(29,30)(31,32)/F:m/E:m/CRV:33.6/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1;s2;d3;s4;d5;;s1d2;s3d4;s5d11;s11;s6d7;s8d9;s10d15;;;;;s12s13;s14s22;s15;s22s23;;;s18;s24;s16s19;s17s20;s21s25d27d28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s24;s25;s26;s29;s30;s26;/rC:-.8675,.4975,0;.8675,.4975,0;.8675,-3.9975,0;-.8675,-3.9975,0;4.4975,-.8825,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,-5.0027,0;-.8675,-5.0027,0;5.5027,-.8825,0;4.4975,-2.6175,0;;0,-3.5,0;4,-1.75,0;5.5027,-2.6175,0;0,2.0104,0;0,-5.5104,0;6.0104,-1.75,0;-.866,3.5104,0;.866,-7.7604,0;5.3681,-5.8647,0;2,-1.75,0;0,-1.75,0;3,-1.75,0;6.3732,-4.1356,0;1,-1.75,0;6.7352,-5.5027,0;5.0061,-4.4976,0;7.0104,-1.75,0;3,-2.75,0;0,3.0104,0;0,-7.2604,0;5.8707,-5.0002,0;-1.3001,.2469,0;1.3001,.2469,0;1.3001,-3.7469,0;-1.3001,-3.7469,0;4.2469,-.4498,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3012,-5.2514,0;-1.3012,-5.2514,0;5.7514,-.4488,0;4.2469,-3.0501,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;1.116,-7.3274,0;.616,-8.1934,0;1.299,-8.0104,0;4.9358,-5.6134,0;5.8004,-6.116,0;5.1168,-6.297,0;2,-2.25,0;2,-1.25,0;-.5,-1.75,0;3,-1.25,0;6.8732,-4.1371,0;1,-2.25,0;7.2604,-1.317,0;2.567,-3,0;1,-1.25,0;

Duplicates CHEMBL102836_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102836_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102836_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102836_p7.sdf

Formula	C₂₄H₂₉N₂O₆S
MW	473.56
InChIKey	NKXLKYUWDGYVFN-MCVDRFDTNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	62
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	64
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	8
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.18
logP	3.3211
PSA	130.08
MR	128.494
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-36.57892
PM7_Total_Energy_ev	-5652.95502
PM7_Electronic_Energy_ev	-52105.65662
PM7_Dipole_Debye	9.92765
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.56
PM7_LUMO_Energy_ev	-3.525
PM7_COSMO_Area_square_ang	450.01
PM7_COSMO_Volue_cubic_ang	555.63
PM7_Electron_Affinity_ev	3.525
PM7_Ionization_Energy_ev	11.56
PM7_Energy_Gap_ev	8.035
PM7_Global_Hardness_ev	4.0175
PM7_Global_Softness_ev	0.24891101431238333
PM7_Chemical_Potential_ev	-7.5425
PM7_Electronigativity_ev	7.5425
PM7_Back_Donation_Energy_ev	-1.004375
PM7_Electrophilicity_ev	7.080187461107654
OPENEYE_Name	bis(4-methoxyphenyl)methyl-[(2~{R})-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]ammonium
SMILES	c1cc(ccc1C(c2ccc(cc2)OC)[NH2+]CC(c3ccc(c(c3)NS(=O)(=O)C)O)O)OC
Canonical_SMILES	COc1ccc(cc1)C(c1ccc(cc1)OC)[NH2+]C[C@@H](c1ccc(c(c1)NS(=O)(=O)C)O)O
InChI	1/C24H28N2O6S/c1-31-19-9-4-16(5-10-19)24(17-6-11-20(32-2)12-7-17)25-15-23(28)18-8-13-22(27)21(14-18)26-33(3,29)30/h4-14,23-28H,15H2,1-3H3/p+1/fC24H29N2O6S/h25H/q+1
InChI_3D	1S/C24H28N2O6S/c1-31-19-9-4-16(5-10-19)24(17-6-11-20(32-2)12-7-17)25-15-23(28)18-8-13-22(27)21(14-18)26-33(3,29)30/h4-14,23-28H,15H2,1-3H3/p+1/t23-/m0/s1
AuxInfo	1/1/N:19,20,21,1,2,3,4,5,6,7,8,9,10,11,22,12,13,14,16,17,15,18,24,23,26,25,29,30,27,28,31,32,33/E:(1,2)(4,5,6,7)(9,10,11,12)(16,17)(19,20)(29,30)(31,32)/F:m/E:m/CRV:33.6/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1;s2;d3;s4;d5;;s1d2;s3d4;s5d11;s11;s6d7;s8d9;s10d15;;;;;s12s13;s14s22;s15;s22s23;;;s18;s24;s16s19;s17s20;s21s25d27d28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s24;s25;s26;s29;s30;s26;/rC:-.8675,.4975,0;.8675,.4975,0;.8675,-3.9975,0;-.8675,-3.9975,0;4.4975,-.8825,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,-5.0027,0;-.8675,-5.0027,0;5.5027,-.8825,0;4.4975,-2.6175,0;;0,-3.5,0;4,-1.75,0;5.5027,-2.6175,0;0,2.0104,0;0,-5.5104,0;6.0104,-1.75,0;-.866,3.5104,0;.866,-7.7604,0;5.3681,-5.8647,0;2,-1.75,0;0,-1.75,0;3,-1.75,0;6.3732,-4.1356,0;1,-1.75,0;6.7352,-5.5027,0;5.0061,-4.4976,0;7.0104,-1.75,0;3,-2.75,0;0,3.0104,0;0,-7.2604,0;5.8707,-5.0002,0;-1.3001,.2469,0;1.3001,.2469,0;1.3001,-3.7469,0;-1.3001,-3.7469,0;4.2469,-.4498,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3012,-5.2514,0;-1.3012,-5.2514,0;5.7514,-.4488,0;4.2469,-3.0501,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;1.116,-7.3274,0;.616,-8.1934,0;1.299,-8.0104,0;4.9358,-5.6134,0;5.8004,-6.116,0;5.1168,-6.297,0;2,-2.25,0;2,-1.25,0;-.5,-1.75,0;3,-1.25,0;6.8732,-4.1371,0;1,-2.25,0;7.2604,-1.317,0;2.567,-3,0;1,-1.25,0;
Duplicates	CHEMBL102836_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102836_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102836_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102836_p7.sdf