CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102364_s0_p7 (2518)

Formula C₂₃H₃₃N₂O₆S

MW 465.58

InChIKey SAMMWGASWGWLGX-LMYRONAPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 65

Number_Heavy_Atoms 32

Number_Rings 2

Number_Bonds 66

Rotat_Bonds 16

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 8

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.01

logP 2.859

PSA 137.92

MR 125.957

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -110.8085

PM7_Total_Energy_ev -5586.12431

PM7_Electronic_Energy_ev -53689.12175

PM7_Dipole_Debye 8.15882

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12

PM7_LUMO_Energy_ev -3.363

PM7_COSMO_Area_square_ang 432.09

PM7_COSMO_Volue_cubic_ang 565.98

PM7_Electron_Affinity_ev 3.363

PM7_Ionization_Energy_ev 12

PM7_Energy_Gap_ev 8.637

PM7_Global_Hardness_ev 4.3185

PM7_Global_Softness_ev 0.2315618849137432

PM7_Chemical_Potential_ev -7.6815

PM7_Electronigativity_ev 7.6815

PM7_Back_Donation_Energy_ev -1.079625

PM7_Electrophilicity_ev 6.8317057137895105

OPENEYE_Name [(1~{R})-1-benzyl-6-methoxy-6-oxo-hexyl]-[(2~{S})-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]ammonium

SMILES c1ccc(cc1)CC(CCCCC(=O)OC)[NH2+]CC(c2ccc(c(c2)NS(=O)(=O)C)O)O

Canonical_SMILES COC(=O)CCCC[C@H](Cc1ccccc1)[NH2+]C[C@H](c1ccc(c(c1)NS(=O)(=O)C)O)O

InChI 1/C23H32N2O6S/c1-31-23(28)11-7-6-10-19(14-17-8-4-3-5-9-17)24-16-22(27)18-12-13-21(26)20(15-18)25-32(2,29)30/h3-5,8-9,12-13,15,19,22,24-27H,6-7,10-11,14,16H2,1-2H3/p+1/fC23H33N2O6S/h24H/q+1

InChI_3D 1S/C23H32N2O6S/c1-31-23(28)11-7-6-10-19(14-17-8-4-3-5-9-17)24-16-22(27)18-12-13-21(26)20(15-18)25-32(2,29)30/h3-5,8-9,12-13,15,19,22,24-27H,6-7,10-11,14,16H2,1-2H3/p+1/t19-,22-/m1/s1

AuxInfo 1/1/N:14,15,1,2,3,19,18,4,5,20,17,6,7,16,8,21,9,10,23,11,12,22,13,25,24,29,30,26,27,28,31,32/E:(4,5)(8,9)(29,30)/F:m/E:m/CRV:32.6/rA:65cCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6d8;s8;s7d11;;;;s9;s13;s17;s18;s19;;s10s21;s16s20;s11;s21s23;d13;;;s12;s22;s13s14;s15s24d27d28;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s25;s29;s30;s25;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-4.4975,4.8779,0;-5.5027,4.8779,0;-4.4975,3.1429,0;0,2.0104,0;-4,4.0104,0;-5.5027,3.1429,0;-6.0104,4.0104,0;0,9.0104,0;-.866,10.5104,0;-8.3732,1.6189,0;0,3.0104,0;0,8.0104,0;0,7.0104,0;0,6.0104,0;0,5.0104,0;-2,4.0104,0;-3,4.0104,0;0,4.0104,0;-6.3732,1.6248,0;-1,4.0104,0;.866,9.5104,0;-7.3703,.6218,0;-7.3762,2.6218,0;-7.0104,4.0104,0;-3,5.0104,0;-.866,9.5104,0;-7.3732,1.6218,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4.2469,5.3105,0;-5.7514,5.3116,0;-4.2469,2.7102,0;-1.366,10.5104,0;-.366,10.5104,0;-.866,11.0104,0;-8.3747,2.1189,0;-8.3717,1.1189,0;-8.8732,1.6174,0;-.5,3.0104,0;.5,3.0104,0;.5,8.0104,0;-.5,8.0104,0;.5,7.0104,0;-.5,7.0104,0;.5,6.0104,0;-.5,6.0104,0;.5,5.0104,0;-.5,5.0104,0;-2,4.5104,0;-2,3.5104,0;-3,3.5104,0;.5,4.0104,0;-6.1219,1.1925,0;-1,4.5104,0;-7.2604,4.4434,0;-2.567,5.2604,0;-1,3.5104,0;

Duplicates CHEMBL102364_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102364_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102364_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102364_s0_p7.sdf

Formula	C₂₃H₃₃N₂O₆S
MW	465.58
InChIKey	SAMMWGASWGWLGX-LMYRONAPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	65
Number_Heavy_Atoms	32
Number_Rings	2
Number_Bonds	66
Rotat_Bonds	16
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	8
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.01
logP	2.859
PSA	137.92
MR	125.957
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-110.8085
PM7_Total_Energy_ev	-5586.12431
PM7_Electronic_Energy_ev	-53689.12175
PM7_Dipole_Debye	8.15882
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12
PM7_LUMO_Energy_ev	-3.363
PM7_COSMO_Area_square_ang	432.09
PM7_COSMO_Volue_cubic_ang	565.98
PM7_Electron_Affinity_ev	3.363
PM7_Ionization_Energy_ev	12
PM7_Energy_Gap_ev	8.637
PM7_Global_Hardness_ev	4.3185
PM7_Global_Softness_ev	0.2315618849137432
PM7_Chemical_Potential_ev	-7.6815
PM7_Electronigativity_ev	7.6815
PM7_Back_Donation_Energy_ev	-1.079625
PM7_Electrophilicity_ev	6.8317057137895105
OPENEYE_Name	[(1~{R})-1-benzyl-6-methoxy-6-oxo-hexyl]-[(2~{S})-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]ammonium
SMILES	c1ccc(cc1)CC(CCCCC(=O)OC)[NH2+]CC(c2ccc(c(c2)NS(=O)(=O)C)O)O
Canonical_SMILES	COC(=O)CCCC[C@H](Cc1ccccc1)[NH2+]C[C@H](c1ccc(c(c1)NS(=O)(=O)C)O)O
InChI	1/C23H32N2O6S/c1-31-23(28)11-7-6-10-19(14-17-8-4-3-5-9-17)24-16-22(27)18-12-13-21(26)20(15-18)25-32(2,29)30/h3-5,8-9,12-13,15,19,22,24-27H,6-7,10-11,14,16H2,1-2H3/p+1/fC23H33N2O6S/h24H/q+1
InChI_3D	1S/C23H32N2O6S/c1-31-23(28)11-7-6-10-19(14-17-8-4-3-5-9-17)24-16-22(27)18-12-13-21(26)20(15-18)25-32(2,29)30/h3-5,8-9,12-13,15,19,22,24-27H,6-7,10-11,14,16H2,1-2H3/p+1/t19-,22-/m1/s1
AuxInfo	1/1/N:14,15,1,2,3,19,18,4,5,20,17,6,7,16,8,21,9,10,23,11,12,22,13,25,24,29,30,26,27,28,31,32/E:(4,5)(8,9)(29,30)/F:m/E:m/CRV:32.6/rA:65cCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6d8;s8;s7d11;;;;s9;s13;s17;s18;s19;;s10s21;s16s20;s11;s21s23;d13;;;s12;s22;s13s14;s15s24d27d28;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s25;s29;s30;s25;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-4.4975,4.8779,0;-5.5027,4.8779,0;-4.4975,3.1429,0;0,2.0104,0;-4,4.0104,0;-5.5027,3.1429,0;-6.0104,4.0104,0;0,9.0104,0;-.866,10.5104,0;-8.3732,1.6189,0;0,3.0104,0;0,8.0104,0;0,7.0104,0;0,6.0104,0;0,5.0104,0;-2,4.0104,0;-3,4.0104,0;0,4.0104,0;-6.3732,1.6248,0;-1,4.0104,0;.866,9.5104,0;-7.3703,.6218,0;-7.3762,2.6218,0;-7.0104,4.0104,0;-3,5.0104,0;-.866,9.5104,0;-7.3732,1.6218,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4.2469,5.3105,0;-5.7514,5.3116,0;-4.2469,2.7102,0;-1.366,10.5104,0;-.366,10.5104,0;-.866,11.0104,0;-8.3747,2.1189,0;-8.3717,1.1189,0;-8.8732,1.6174,0;-.5,3.0104,0;.5,3.0104,0;.5,8.0104,0;-.5,8.0104,0;.5,7.0104,0;-.5,7.0104,0;.5,6.0104,0;-.5,6.0104,0;.5,5.0104,0;-.5,5.0104,0;-2,4.5104,0;-2,3.5104,0;-3,3.5104,0;.5,4.0104,0;-6.1219,1.1925,0;-1,4.5104,0;-7.2604,4.4434,0;-2.567,5.2604,0;-1,3.5104,0;
Duplicates	CHEMBL102364_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102364_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102364_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102364_s0_p7.sdf