CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102611_p7 (2757)

Formula C₂₄H₃₀N₃O₆S

MW 488.58

InChIKey AACCKHROFFBPIY-QRAOLKHONA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 64

Number_Heavy_Atoms 34

Number_Rings 3

Number_Bonds 66

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 9

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.83

logP 2.9105

PSA 142.97

MR 131.096

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -44.0879

PM7_Total_Energy_ev -5852.99796

PM7_Electronic_Energy_ev -56627.91978

PM7_Dipole_Debye 9.76894

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.889

PM7_LUMO_Energy_ev -3.415

PM7_COSMO_Area_square_ang 438.76

PM7_COSMO_Volue_cubic_ang 588.77

PM7_Electron_Affinity_ev 3.415

PM7_Ionization_Energy_ev 11.889

PM7_Energy_Gap_ev 8.474

PM7_Global_Hardness_ev 4.237

PM7_Global_Softness_ev 0.23601604909133822

PM7_Chemical_Potential_ev -7.652

PM7_Electronigativity_ev 7.652

PM7_Back_Donation_Energy_ev -1.05925

PM7_Electrophilicity_ev 6.909736134057116

OPENEYE_Name [(1~{R})-1-(2,6-dimethoxy-3-pyridyl)-2-phenyl-ethyl]-[(2~{R})-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]ammonium

SMILES c1ccc(cc1)CC(c2ccc(nc2OC)OC)[NH2+]CC(c3ccc(c(c3)NS(=O)(=O)C)O)O

Canonical_SMILES COc1ccc(c(n1)OC)[C@@H](Cc1ccccc1)[NH2+]C[C@@H](c1ccc(c(c1)NS(=O)(=O)C)O)O

InChI 1/C24H29N3O6S/c1-32-23-12-10-18(24(26-23)33-2)19(13-16-7-5-4-6-8-16)25-15-22(29)17-9-11-21(28)20(14-17)27-34(3,30)31/h4-12,14,19,22,25,27-29H,13,15H2,1-3H3/p+1/fC24H30N3O6S/h25H/q+1

InChI_3D 1S/C24H29N3O6S/c1-32-23-12-10-18(24(26-23)33-2)19(13-16-7-5-4-6-8-16)25-15-22(29)17-9-11-21(28)20(14-17)27-34(3,30)31/h4-12,14,19,22,25,27-29H,13,15H2,1-3H3/p+1/t19-,22+/m1/s1

AuxInfo 1/1/N:18,19,20,1,2,3,4,5,6,7,8,9,21,10,22,11,12,13,23,14,15,24,16,17,27,25,26,30,31,28,29,32,33,34/E:(5,6)(7,8)(30,31)/F:m/E:m/CRV:34.6/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;d7;;d4s5;s6d10;s7;s10;s8d14;s9;d13;;;;s11;;s13s21;s12s22;d16s17;s14;s22s23;;;s15;s24;s16s18;s17s19;s20s26d28d29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s24;s26;s27;s30;s31;s27;/rC:5.852,-2.3899,0;5.8563,-1.3899,0;4.9866,-2.8912,0;4.9865,-.886,0;4.1168,-2.3873,0;-.6233,-3.8365,0;;-1.1271,-4.7063,0;-.8675,.4975,0;.878,-4.7062,0;4.1124,-1.3822,0;.3768,-3.8409,0;.8675,.4975,0;.3742,-5.576,0;-.631,-5.5805,0;-.8675,1.5027,0;.8675,1.5027,0;-2.3886,3.3732,0;1.7379,3.0001,0;3.2514,-7.0872,0;3.2471,-.881,0;1.3793,-2.1103,0;2.3818,-.3797,0;.878,-2.9756,0;0,2.0104,0;1.2514,-7.0902,0;1.8805,-1.245,0;2.2529,-8.0887,0;2.2499,-6.0887,0;-1.1322,-6.4458,0;.0127,-2.4743,0;-2.3856,2.3732,0;1.735,2.0001,0;2.2514,-7.0887,0;6.2846,-2.6406,0;6.2901,-1.1412,0;4.9866,-3.3912,0;4.9887,-.3861,0;3.6842,-2.638,0;-.872,-3.4028,0;0,-.5,0;-1.6271,-4.7041,0;-1.3001,.2469,0;1.378,-4.7062,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;3.2507,-6.5872,0;3.2522,-7.5872,0;3.7514,-7.0865,0;3.4977,-.4483,0;2.9964,-1.3136,0;1.8119,-2.3609,0;.9466,-1.8597,0;2.6324,.053,0;1.3107,-3.2262,0;1.0021,-7.5236,0;2.3132,-1.4956,0;-1.6322,-6.4451,0;.0134,-1.9743,0;1.4479,-.9944,0;

Duplicates CHEMBL102611_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102611_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102611_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102611_p7.sdf

Formula	C₂₄H₃₀N₃O₆S
MW	488.58
InChIKey	AACCKHROFFBPIY-QRAOLKHONA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	64
Number_Heavy_Atoms	34
Number_Rings	3
Number_Bonds	66
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	9
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.83
logP	2.9105
PSA	142.97
MR	131.096
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-44.0879
PM7_Total_Energy_ev	-5852.99796
PM7_Electronic_Energy_ev	-56627.91978
PM7_Dipole_Debye	9.76894
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.889
PM7_LUMO_Energy_ev	-3.415
PM7_COSMO_Area_square_ang	438.76
PM7_COSMO_Volue_cubic_ang	588.77
PM7_Electron_Affinity_ev	3.415
PM7_Ionization_Energy_ev	11.889
PM7_Energy_Gap_ev	8.474
PM7_Global_Hardness_ev	4.237
PM7_Global_Softness_ev	0.23601604909133822
PM7_Chemical_Potential_ev	-7.652
PM7_Electronigativity_ev	7.652
PM7_Back_Donation_Energy_ev	-1.05925
PM7_Electrophilicity_ev	6.909736134057116
OPENEYE_Name	[(1~{R})-1-(2,6-dimethoxy-3-pyridyl)-2-phenyl-ethyl]-[(2~{R})-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]ammonium
SMILES	c1ccc(cc1)CC(c2ccc(nc2OC)OC)[NH2+]CC(c3ccc(c(c3)NS(=O)(=O)C)O)O
Canonical_SMILES	COc1ccc(c(n1)OC)[C@@H](Cc1ccccc1)[NH2+]C[C@@H](c1ccc(c(c1)NS(=O)(=O)C)O)O
InChI	1/C24H29N3O6S/c1-32-23-12-10-18(24(26-23)33-2)19(13-16-7-5-4-6-8-16)25-15-22(29)17-9-11-21(28)20(14-17)27-34(3,30)31/h4-12,14,19,22,25,27-29H,13,15H2,1-3H3/p+1/fC24H30N3O6S/h25H/q+1
InChI_3D	1S/C24H29N3O6S/c1-32-23-12-10-18(24(26-23)33-2)19(13-16-7-5-4-6-8-16)25-15-22(29)17-9-11-21(28)20(14-17)27-34(3,30)31/h4-12,14,19,22,25,27-29H,13,15H2,1-3H3/p+1/t19-,22+/m1/s1
AuxInfo	1/1/N:18,19,20,1,2,3,4,5,6,7,8,9,21,10,22,11,12,13,23,14,15,24,16,17,27,25,26,30,31,28,29,32,33,34/E:(5,6)(7,8)(30,31)/F:m/E:m/CRV:34.6/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;d7;;d4s5;s6d10;s7;s10;s8d14;s9;d13;;;;s11;;s13s21;s12s22;d16s17;s14;s22s23;;;s15;s24;s16s18;s17s19;s20s26d28d29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s24;s26;s27;s30;s31;s27;/rC:5.852,-2.3899,0;5.8563,-1.3899,0;4.9866,-2.8912,0;4.9865,-.886,0;4.1168,-2.3873,0;-.6233,-3.8365,0;;-1.1271,-4.7063,0;-.8675,.4975,0;.878,-4.7062,0;4.1124,-1.3822,0;.3768,-3.8409,0;.8675,.4975,0;.3742,-5.576,0;-.631,-5.5805,0;-.8675,1.5027,0;.8675,1.5027,0;-2.3886,3.3732,0;1.7379,3.0001,0;3.2514,-7.0872,0;3.2471,-.881,0;1.3793,-2.1103,0;2.3818,-.3797,0;.878,-2.9756,0;0,2.0104,0;1.2514,-7.0902,0;1.8805,-1.245,0;2.2529,-8.0887,0;2.2499,-6.0887,0;-1.1322,-6.4458,0;.0127,-2.4743,0;-2.3856,2.3732,0;1.735,2.0001,0;2.2514,-7.0887,0;6.2846,-2.6406,0;6.2901,-1.1412,0;4.9866,-3.3912,0;4.9887,-.3861,0;3.6842,-2.638,0;-.872,-3.4028,0;0,-.5,0;-1.6271,-4.7041,0;-1.3001,.2469,0;1.378,-4.7062,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;3.2507,-6.5872,0;3.2522,-7.5872,0;3.7514,-7.0865,0;3.4977,-.4483,0;2.9964,-1.3136,0;1.8119,-2.3609,0;.9466,-1.8597,0;2.6324,.053,0;1.3107,-3.2262,0;1.0021,-7.5236,0;2.3132,-1.4956,0;-1.6322,-6.4451,0;.0134,-1.9743,0;1.4479,-.9944,0;
Duplicates	CHEMBL102611_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102611_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102611_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102611_p7.sdf