CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102611_p0 (2756)

Formula C₂₄H₂₉N₃O₆S

MW 487.57

InChIKey AACCKHROFFBPIY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 34

Number_Rings 3

Number_Bonds 65

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 9

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.17

logP 4.3276

PSA 138.39

MR 129.838

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -170.43828

PM7_Total_Energy_ev -5845.21055

PM7_Electronic_Energy_ev -56202.97216

PM7_Dipole_Debye 6.30324

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.771

PM7_LUMO_Energy_ev -0.372

PM7_COSMO_Area_square_ang 431.18

PM7_COSMO_Volue_cubic_ang 584.64

PM7_Electron_Affinity_ev 0.372

PM7_Ionization_Energy_ev 8.771

PM7_Energy_Gap_ev 8.399

PM7_Global_Hardness_ev 4.1995

PM7_Global_Softness_ev 0.2381235861412073

PM7_Chemical_Potential_ev -4.5715

PM7_Electronigativity_ev 4.5715

PM7_Back_Donation_Energy_ev -1.049875

PM7_Electrophilicity_ev 2.4882262471722822

OPENEYE_Name ~{N}-[5-[(1~{R})-2-[[(1~{R})-1-(2,6-dimethoxy-3-pyridyl)-2-phenyl-ethyl]amino]-1-hydroxy-ethyl]-2-hydroxy-phenyl]methanesulfonamide

SMILES c1ccc(cc1)CC(c2ccc(nc2OC)OC)NCC(c3ccc(c(c3)NS(=O)(=O)C)O)O

Canonical_SMILES COc1ccc(c(n1)OC)[C@@H](Cc1ccccc1)NC[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

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/t19-,22+/m1/s1

AuxInfo 1/0/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)/CRV:34.6/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:.7132,-3.7589,0;.2119,-2.8936,0;1.7132,-3.7632,0;.7158,-2.0238,0;2.2171,-2.8934,0;5.7303,-.011,0;;6.7355,-.0125,0;-.8675,.4975,0;5.7328,1.724,0;1.7209,-2.0193,0;5.2341,.8572,0;.8675,.4975,0;6.738,1.7225,0;7.2445,.8543,0;-.8675,1.5027,0;.8675,1.5027,0;-2.3886,3.3732,0;2.3886,3.3732,0;6.6081,4.9699,0;2.5981,-.505,0;3.2341,.8601,0;1.7328,-.0038,0;4.2341,.8586,0;0,2.0104,0;7.6107,3.2394,0;2.2341,.8615,0;7.9747,4.6059,0;6.2442,3.6033,0;8.2444,.8528,0;4.2355,1.8586,0;-2.3856,2.3732,0;2.3856,2.3732,0;7.1094,4.1046,0;.4625,-4.1915,0;-.2881,-2.8936,0;1.9619,-4.197,0;.4651,-1.5911,0;2.7171,-2.8956,0;5.479,-.4433,0;0,-.5,0;6.9836,-.4466,0;-1.3001,.2469,0;5.4828,2.157,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;1.8886,3.3747,0;2.39,3.8732,0;2.8886,3.3717,0;6.1755,4.7193,0;7.0408,5.2206,0;6.3575,5.4026,0;3.0307,-.7556,0;2.8487,-.0724,0;3.2333,.3601,0;3.2348,1.3601,0;1.4822,-.4364,0;4.2333,.3586,0;8.1107,3.2401,0;1.9847,1.2949,0;8.4938,.4195,0;3.8029,2.1093,0;

Duplicates CHEMBL102611_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102611_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102611_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102611_p0.sdf

Formula	C₂₄H₂₉N₃O₆S
MW	487.57
InChIKey	AACCKHROFFBPIY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	34
Number_Rings	3
Number_Bonds	65
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	9
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.17
logP	4.3276
PSA	138.39
MR	129.838
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-170.43828
PM7_Total_Energy_ev	-5845.21055
PM7_Electronic_Energy_ev	-56202.97216
PM7_Dipole_Debye	6.30324
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.771
PM7_LUMO_Energy_ev	-0.372
PM7_COSMO_Area_square_ang	431.18
PM7_COSMO_Volue_cubic_ang	584.64
PM7_Electron_Affinity_ev	0.372
PM7_Ionization_Energy_ev	8.771
PM7_Energy_Gap_ev	8.399
PM7_Global_Hardness_ev	4.1995
PM7_Global_Softness_ev	0.2381235861412073
PM7_Chemical_Potential_ev	-4.5715
PM7_Electronigativity_ev	4.5715
PM7_Back_Donation_Energy_ev	-1.049875
PM7_Electrophilicity_ev	2.4882262471722822
OPENEYE_Name	~{N}-[5-[(1~{R})-2-[[(1~{R})-1-(2,6-dimethoxy-3-pyridyl)-2-phenyl-ethyl]amino]-1-hydroxy-ethyl]-2-hydroxy-phenyl]methanesulfonamide
SMILES	c1ccc(cc1)CC(c2ccc(nc2OC)OC)NCC(c3ccc(c(c3)NS(=O)(=O)C)O)O
Canonical_SMILES	COc1ccc(c(n1)OC)[C@@H](Cc1ccccc1)NC[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
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/t19-,22+/m1/s1
AuxInfo	1/0/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)/CRV:34.6/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:.7132,-3.7589,0;.2119,-2.8936,0;1.7132,-3.7632,0;.7158,-2.0238,0;2.2171,-2.8934,0;5.7303,-.011,0;;6.7355,-.0125,0;-.8675,.4975,0;5.7328,1.724,0;1.7209,-2.0193,0;5.2341,.8572,0;.8675,.4975,0;6.738,1.7225,0;7.2445,.8543,0;-.8675,1.5027,0;.8675,1.5027,0;-2.3886,3.3732,0;2.3886,3.3732,0;6.6081,4.9699,0;2.5981,-.505,0;3.2341,.8601,0;1.7328,-.0038,0;4.2341,.8586,0;0,2.0104,0;7.6107,3.2394,0;2.2341,.8615,0;7.9747,4.6059,0;6.2442,3.6033,0;8.2444,.8528,0;4.2355,1.8586,0;-2.3856,2.3732,0;2.3856,2.3732,0;7.1094,4.1046,0;.4625,-4.1915,0;-.2881,-2.8936,0;1.9619,-4.197,0;.4651,-1.5911,0;2.7171,-2.8956,0;5.479,-.4433,0;0,-.5,0;6.9836,-.4466,0;-1.3001,.2469,0;5.4828,2.157,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;1.8886,3.3747,0;2.39,3.8732,0;2.8886,3.3717,0;6.1755,4.7193,0;7.0408,5.2206,0;6.3575,5.4026,0;3.0307,-.7556,0;2.8487,-.0724,0;3.2333,.3601,0;3.2348,1.3601,0;1.4822,-.4364,0;4.2333,.3586,0;8.1107,3.2401,0;1.9847,1.2949,0;8.4938,.4195,0;3.8029,2.1093,0;
Duplicates	CHEMBL102611_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102611_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102611_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102611_p0.sdf