CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102759_p7 (2880)

Formula C₂₅H₃₀N₃O₇S

MW 516.59

InChIKey SAYIBVPKGBUISH-LOJRMTCKNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 66

Number_Heavy_Atoms 36

Number_Rings 3

Number_Bonds 68

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 10

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 0.75

logP 2.6609

PSA 173.17

MR 136.091

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -72.62386

PM7_Total_Energy_ev -6271.05296

PM7_Electronic_Energy_ev -58555.01966

PM7_Dipole_Debye 8.80666

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.554

PM7_LUMO_Energy_ev -3.421

PM7_COSMO_Area_square_ang 491.69

PM7_COSMO_Volue_cubic_ang 597.69

PM7_Electron_Affinity_ev 3.421

PM7_Ionization_Energy_ev 11.554

PM7_Energy_Gap_ev 8.133

PM7_Global_Hardness_ev 4.0665

PM7_Global_Softness_ev 0.24591171769334808

PM7_Chemical_Potential_ev -7.4875

PM7_Electronigativity_ev 7.4875

PM7_Back_Donation_Energy_ev -1.016625

PM7_Electrophilicity_ev 6.893232048444609

OPENEYE_Name [2-amino-1,1-bis(4-methoxyphenyl)-2-oxo-ethyl]-[(2~{R})-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]ammonium

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

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

InChI 1/C25H29N3O7S/c1-34-19-9-5-17(6-10-19)25(24(26)31,18-7-11-20(35-2)12-8-18)27-15-23(30)16-4-13-22(29)21(14-16)28-36(3,32)33/h4-14,23,27-30H,15H2,1-3H3,(H2,26,31)/p+1/fC25H30N3O7S/h27H,26H2/q+1

InChI_3D 1S/C25H29N3O7S/c1-34-19-9-5-17(6-10-19)25(24(26)31,18-7-11-20(35-2)12-8-18)27-15-23(30)16-4-13-22(29)21(14-16)28-36(3,32)33/h4-14,23,27-30H,15H2,1-3H3,(H2,26,31)/p+1/t23-/m0/s1

AuxInfo 1/1/N:20,21,22,5,1,2,3,4,6,7,8,9,10,11,23,14,12,13,16,17,15,18,24,19,25,26,28,27,32,33,29,30,31,34,35,36/E:(1,2)(5,6,7,8)(9,10,11,12)(17,18)(19,20)(32,33)(34,35)/F:m/E:m/CRV:36.6/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1;s2;d3;s4;d5;;s1d2;s3d4;s5d11;s11;s6d7;s8d9;s10d15;;;;;;s14s23;s12s13s19;s19;s15;s23s25;d19;;;s18;s24;s16s20;s17s21;s22s27d30d31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s26;s26;s27;s28;s32;s33;s28;/rC:-.8675,.4975,0;.8675,.4975,0;-2.2475,-2.6175,0;-2.2475,-.8825,0;-.8675,-6.2475,0;-.8675,1.5027,0;.8675,1.5027,0;-3.2527,-2.6175,0;-3.2527,-.8825,0;-.8675,-7.2527,0;.8675,-6.2475,0;;-1.75,-1.75,0;0,-5.75,0;.8675,-7.2527,0;0,2.0104,0;-3.7604,-1.75,0;0,-7.7604,0;1,-1.75,0;-.866,3.5104,0;-5.2604,-2.616,0;2.3915,-10.1232,0;0,-3.75,0;0,-4.75,0;0,-1.75,0;1.5,-2.616,0;2.3856,-8.1232,0;0,-2.75,0;1.5,-.884,0;3.3886,-9.1203,0;1.3886,-9.1262,0;0,-8.7604,0;1,-4.75,0;0,3.0104,0;-4.7604,-1.75,0;2.3886,-9.1232,0;-1.3001,.2469,0;1.3001,.2469,0;-1.9969,-3.0501,0;-1.9969,-.4499,0;-1.3001,-5.9969,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.5014,-3.0512,0;-3.5014,-.4488,0;-1.3012,-7.5014,0;1.3001,-5.9969,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;-5.6934,-2.366,0;-4.8274,-2.866,0;-5.5104,-3.049,0;1.8915,-10.1247,0;2.8915,-10.1217,0;2.393,-10.6232,0;.5,-3.75,0;-.5,-3.75,0;-.5,-4.75,0;2,-2.616,0;1.25,-3.049,0;2.8179,-7.8719,0;.5,-2.75,0;-.433,-9.0104,0;1.25,-4.317,0;-.5,-2.75,0;

Duplicates CHEMBL102759_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102759_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102759_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102759_p7.sdf

Formula	C₂₅H₃₀N₃O₇S
MW	516.59
InChIKey	SAYIBVPKGBUISH-LOJRMTCKNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	66
Number_Heavy_Atoms	36
Number_Rings	3
Number_Bonds	68
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	10
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	0.75
logP	2.6609
PSA	173.17
MR	136.091
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-72.62386
PM7_Total_Energy_ev	-6271.05296
PM7_Electronic_Energy_ev	-58555.01966
PM7_Dipole_Debye	8.80666
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.554
PM7_LUMO_Energy_ev	-3.421
PM7_COSMO_Area_square_ang	491.69
PM7_COSMO_Volue_cubic_ang	597.69
PM7_Electron_Affinity_ev	3.421
PM7_Ionization_Energy_ev	11.554
PM7_Energy_Gap_ev	8.133
PM7_Global_Hardness_ev	4.0665
PM7_Global_Softness_ev	0.24591171769334808
PM7_Chemical_Potential_ev	-7.4875
PM7_Electronigativity_ev	7.4875
PM7_Back_Donation_Energy_ev	-1.016625
PM7_Electrophilicity_ev	6.893232048444609
OPENEYE_Name	[2-amino-1,1-bis(4-methoxyphenyl)-2-oxo-ethyl]-[(2~{R})-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]ammonium
SMILES	c1cc(ccc1C(c2ccc(cc2)OC)(C(=O)N)[NH2+]CC(c3ccc(c(c3)NS(=O)(=O)C)O)O)OC
Canonical_SMILES	COc1ccc(cc1)C(c1ccc(cc1)OC)(C(=O)N)[NH2+]C[C@@H](c1ccc(c(c1)NS(=O)(=O)C)O)O
InChI	1/C25H29N3O7S/c1-34-19-9-5-17(6-10-19)25(24(26)31,18-7-11-20(35-2)12-8-18)27-15-23(30)16-4-13-22(29)21(14-16)28-36(3,32)33/h4-14,23,27-30H,15H2,1-3H3,(H2,26,31)/p+1/fC25H30N3O7S/h27H,26H2/q+1
InChI_3D	1S/C25H29N3O7S/c1-34-19-9-5-17(6-10-19)25(24(26)31,18-7-11-20(35-2)12-8-18)27-15-23(30)16-4-13-22(29)21(14-16)28-36(3,32)33/h4-14,23,27-30H,15H2,1-3H3,(H2,26,31)/p+1/t23-/m0/s1
AuxInfo	1/1/N:20,21,22,5,1,2,3,4,6,7,8,9,10,11,23,14,12,13,16,17,15,18,24,19,25,26,28,27,32,33,29,30,31,34,35,36/E:(1,2)(5,6,7,8)(9,10,11,12)(17,18)(19,20)(32,33)(34,35)/F:m/E:m/CRV:36.6/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1;s2;d3;s4;d5;;s1d2;s3d4;s5d11;s11;s6d7;s8d9;s10d15;;;;;;s14s23;s12s13s19;s19;s15;s23s25;d19;;;s18;s24;s16s20;s17s21;s22s27d30d31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s26;s26;s27;s28;s32;s33;s28;/rC:-.8675,.4975,0;.8675,.4975,0;-2.2475,-2.6175,0;-2.2475,-.8825,0;-.8675,-6.2475,0;-.8675,1.5027,0;.8675,1.5027,0;-3.2527,-2.6175,0;-3.2527,-.8825,0;-.8675,-7.2527,0;.8675,-6.2475,0;;-1.75,-1.75,0;0,-5.75,0;.8675,-7.2527,0;0,2.0104,0;-3.7604,-1.75,0;0,-7.7604,0;1,-1.75,0;-.866,3.5104,0;-5.2604,-2.616,0;2.3915,-10.1232,0;0,-3.75,0;0,-4.75,0;0,-1.75,0;1.5,-2.616,0;2.3856,-8.1232,0;0,-2.75,0;1.5,-.884,0;3.3886,-9.1203,0;1.3886,-9.1262,0;0,-8.7604,0;1,-4.75,0;0,3.0104,0;-4.7604,-1.75,0;2.3886,-9.1232,0;-1.3001,.2469,0;1.3001,.2469,0;-1.9969,-3.0501,0;-1.9969,-.4499,0;-1.3001,-5.9969,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.5014,-3.0512,0;-3.5014,-.4488,0;-1.3012,-7.5014,0;1.3001,-5.9969,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;-5.6934,-2.366,0;-4.8274,-2.866,0;-5.5104,-3.049,0;1.8915,-10.1247,0;2.8915,-10.1217,0;2.393,-10.6232,0;.5,-3.75,0;-.5,-3.75,0;-.5,-4.75,0;2,-2.616,0;1.25,-3.049,0;2.8179,-7.8719,0;.5,-2.75,0;-.433,-9.0104,0;1.25,-4.317,0;-.5,-2.75,0;
Duplicates	CHEMBL102759_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102759_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102759_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102759_p7.sdf