CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102522_s0_p7 (2669)

Formula C₁₈H₂₅N₂O₅S

MW 381.47

InChIKey LYPHXRVPGKYZDR-ZBYSYQOGNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 51

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 52

Rotat_Bonds 11

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 7

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.58

logP 1.7656

PSA 120.85

MR 102.322

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -36.68043

PM7_Total_Energy_ev -4567.56461

PM7_Electronic_Energy_ev -38912.60723

PM7_Dipole_Debye 7.31169

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.784

PM7_LUMO_Energy_ev -3.6

PM7_COSMO_Area_square_ang 349.93

PM7_COSMO_Volue_cubic_ang 460.96

PM7_Electron_Affinity_ev 3.6

PM7_Ionization_Energy_ev 11.784

PM7_Energy_Gap_ev 8.184

PM7_Global_Hardness_ev 4.092

PM7_Global_Softness_ev 0.24437927663734116

PM7_Chemical_Potential_ev -7.692

PM7_Electronigativity_ev 7.692

PM7_Back_Donation_Energy_ev -1.023

PM7_Electrophilicity_ev 7.229577712609971

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

SMILES c1cc(ccc1CC[NH2+]CC(c2ccc(c(c2)NS(=O)(=O)C)O)O)OC

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

InChI 1/C18H24N2O5S/c1-25-15-6-3-13(4-7-15)9-10-19-12-18(22)14-5-8-17(21)16(11-14)20-26(2,23)24/h3-8,11,18-22H,9-10,12H2,1-2H3/p+1/fC18H25N2O5S/h19H/q+1

InChI_3D 1S/C18H24N2O5S/c1-25-15-6-3-13(4-7-15)9-10-19-12-18(22)14-5-8-17(21)16(11-14)20-26(2,23)24/h3-8,11,18-22H,9-10,12H2,1-2H3/p+1/t18-/m0/s1

AuxInfo 1/1/N:13,14,1,2,3,4,5,6,15,16,7,17,8,9,11,10,12,18,20,19,23,24,21,22,25,26/E:(3,4)(6,7)(23,24)/F:m/E:m/CRV:26.6/rA:51cCCCCCCCCCCCCCCCCCCNN+OOOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3d7;s7;s4d5;s6d10;;;s8;s15;;s9s17;s10;s16s17;;;s12;s18;s11s13;s14s19d21d22;s1;s2;s3;s4;s5;s6;s7;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s23;s24;s20;/rC:-.8675,.4975,0;.8675,.4975,0;.8675,-6.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,-7.5027,0;-.8675,-6.4975,0;;0,-6,0;-.8675,-7.5027,0;0,2.0104,0;0,-8.0104,0;-.866,3.5104,0;-2.3915,-10.3732,0;0,-1,0;0,-2,0;0,-4,0;0,-5,0;-2.3856,-8.3732,0;0,-3,0;-3.3886,-9.3703,0;-1.3886,-9.3762,0;0,-9.0104,0;-1,-5,0;0,3.0104,0;-2.3886,-9.3732,0;-1.3001,.2469,0;1.3001,.2469,0;1.3001,-6.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3012,-7.7514,0;-1.3002,-6.2469,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;-1.8915,-10.3747,0;-2.8915,-10.3717,0;-2.393,-10.8732,0;.5,-1,0;-.5,-1,0;.5,-2,0;-.5,-2,0;-.5,-4,0;.5,-4,0;.5,-5,0;-2.8179,-8.1219,0;.5,-3,0;.433,-9.2604,0;-1.25,-4.567,0;-.5,-3,0;

Duplicates CHEMBL102522_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102522_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102522_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102522_s0_p7.sdf

Formula	C₁₈H₂₅N₂O₅S
MW	381.47
InChIKey	LYPHXRVPGKYZDR-ZBYSYQOGNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	51
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	52
Rotat_Bonds	11
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	7
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.58
logP	1.7656
PSA	120.85
MR	102.322
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-36.68043
PM7_Total_Energy_ev	-4567.56461
PM7_Electronic_Energy_ev	-38912.60723
PM7_Dipole_Debye	7.31169
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.784
PM7_LUMO_Energy_ev	-3.6
PM7_COSMO_Area_square_ang	349.93
PM7_COSMO_Volue_cubic_ang	460.96
PM7_Electron_Affinity_ev	3.6
PM7_Ionization_Energy_ev	11.784
PM7_Energy_Gap_ev	8.184
PM7_Global_Hardness_ev	4.092
PM7_Global_Softness_ev	0.24437927663734116
PM7_Chemical_Potential_ev	-7.692
PM7_Electronigativity_ev	7.692
PM7_Back_Donation_Energy_ev	-1.023
PM7_Electrophilicity_ev	7.229577712609971
OPENEYE_Name	[(2~{R})-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]-[2-(4-methoxyphenyl)ethyl]ammonium
SMILES	c1cc(ccc1CC[NH2+]CC(c2ccc(c(c2)NS(=O)(=O)C)O)O)OC
Canonical_SMILES	COc1ccc(cc1)CC[NH2+]C[C@@H](c1ccc(c(c1)NS(=O)(=O)C)O)O
InChI	1/C18H24N2O5S/c1-25-15-6-3-13(4-7-15)9-10-19-12-18(22)14-5-8-17(21)16(11-14)20-26(2,23)24/h3-8,11,18-22H,9-10,12H2,1-2H3/p+1/fC18H25N2O5S/h19H/q+1
InChI_3D	1S/C18H24N2O5S/c1-25-15-6-3-13(4-7-15)9-10-19-12-18(22)14-5-8-17(21)16(11-14)20-26(2,23)24/h3-8,11,18-22H,9-10,12H2,1-2H3/p+1/t18-/m0/s1
AuxInfo	1/1/N:13,14,1,2,3,4,5,6,15,16,7,17,8,9,11,10,12,18,20,19,23,24,21,22,25,26/E:(3,4)(6,7)(23,24)/F:m/E:m/CRV:26.6/rA:51cCCCCCCCCCCCCCCCCCCNN+OOOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3d7;s7;s4d5;s6d10;;;s8;s15;;s9s17;s10;s16s17;;;s12;s18;s11s13;s14s19d21d22;s1;s2;s3;s4;s5;s6;s7;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s23;s24;s20;/rC:-.8675,.4975,0;.8675,.4975,0;.8675,-6.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,-7.5027,0;-.8675,-6.4975,0;;0,-6,0;-.8675,-7.5027,0;0,2.0104,0;0,-8.0104,0;-.866,3.5104,0;-2.3915,-10.3732,0;0,-1,0;0,-2,0;0,-4,0;0,-5,0;-2.3856,-8.3732,0;0,-3,0;-3.3886,-9.3703,0;-1.3886,-9.3762,0;0,-9.0104,0;-1,-5,0;0,3.0104,0;-2.3886,-9.3732,0;-1.3001,.2469,0;1.3001,.2469,0;1.3001,-6.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3012,-7.7514,0;-1.3002,-6.2469,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;-1.8915,-10.3747,0;-2.8915,-10.3717,0;-2.393,-10.8732,0;.5,-1,0;-.5,-1,0;.5,-2,0;-.5,-2,0;-.5,-4,0;.5,-4,0;.5,-5,0;-2.8179,-8.1219,0;.5,-3,0;.433,-9.2604,0;-1.25,-4.567,0;-.5,-3,0;
Duplicates	CHEMBL102522_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102522_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102522_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102522_s0_p7.sdf