CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102928_s0_p7 (3039)

Formula C₂₄H₂₉N₂O₅S

MW 457.56

InChIKey VSZCPPJUXDZYLB-GTBZATQRNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 61

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 63

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 2

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 2.41

logP 3.5069

PSA 120.85

MR 126.809

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -5.42109

PM7_Total_Energy_ev -5358.06865

PM7_Electronic_Energy_ev -49939.74738

PM7_Dipole_Debye 11.22436

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.628

PM7_LUMO_Energy_ev -3.371

PM7_COSMO_Area_square_ang 429.46

PM7_COSMO_Volue_cubic_ang 557.3

PM7_Electron_Affinity_ev 3.371

PM7_Ionization_Energy_ev 11.628

PM7_Energy_Gap_ev 8.257

PM7_Global_Hardness_ev 4.1285

PM7_Global_Softness_ev 0.24221872350732712

PM7_Chemical_Potential_ev -7.4995

PM7_Electronigativity_ev 7.4995

PM7_Back_Donation_Energy_ev -1.032125

PM7_Electrophilicity_ev 6.811493308707763

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

SMILES c1ccc(cc1)CC(c2ccc(cc2)OC)[NH2+]CC(c3ccc(c(c3)NS(=O)(=O)C)O)O

Canonical_SMILES COc1ccc(cc1)[C@@H](Cc1ccccc1)[NH2+]C[C@H](c1ccc(c(c1)NS(=O)(=O)C)O)O

InChI 1/C24H28N2O5S/c1-31-20-11-8-18(9-12-20)21(14-17-6-4-3-5-7-17)25-16-24(28)19-10-13-23(27)22(15-19)26-32(2,29)30/h3-13,15,21,24-28H,14,16H2,1-2H3/p+1/fC24H29N2O5S/h25H/q+1

InChI_3D 1S/C24H28N2O5S/c1-31-20-11-8-18(9-12-20)21(14-17-6-4-3-5-7-17)25-16-24(28)19-10-13-23(27)22(15-19)26-32(2,29)30/h3-13,15,21,24-28H,14,16H2,1-2H3/p+1/t21-,24-/m1/s1

AuxInfo 1/1/N:19,20,1,2,3,4,5,6,7,8,9,10,11,21,12,22,13,14,15,17,23,16,18,24,26,25,29,30,27,28,31,32/E:(4,5)(6,7)(8,9)(11,12)(29,30)/F:m/E:m/CRV:32.6/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d6;s7;d8;;d4s5;s6d7;s8d12;s12;s9d10;s11d16;;;s13;;s14s21;s15s22;s16;s22s23;;;s18;s24;s17s19;s20s25d27d28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s24;s25;s26;s29;s30;s26;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,6.2579,0;.8675,6.2579,0;4.4975,4.8779,0;-.8675,7.2631,0;.8675,7.2631,0;5.5027,4.8779,0;4.4975,3.1429,0;0,2.0104,0;0,5.7604,0;4,4.0104,0;5.5027,3.1429,0;0,7.7708,0;6.0104,4.0104,0;-.866,9.2708,0;8.3732,1.6189,0;0,3.0104,0;2,4.0104,0;0,4.0104,0;3,4.0104,0;6.3732,1.6248,0;1,4.0104,0;7.3703,.6218,0;7.3762,2.6218,0;7.0104,4.0104,0;3,3.0104,0;0,8.7708,0;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;-1.3002,6.0073,0;1.3001,6.0073,0;4.2469,5.3106,0;-1.3012,7.5118,0;1.3012,7.5118,0;5.7514,5.3117,0;4.2469,2.7103,0;-.616,9.7038,0;-1.116,8.8378,0;-1.299,9.5208,0;8.3747,2.1189,0;8.3717,1.1189,0;8.8732,1.6174,0;.5,3.0104,0;-.5,3.0104,0;2,3.5104,0;2,4.5104,0;-.5,4.0104,0;3,4.5104,0;6.1219,1.1925,0;1,3.5104,0;7.2604,4.4434,0;2.567,2.7604,0;1,4.5104,0;

Duplicates CHEMBL102928_s0_p7;CHEMBL116715_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102928_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102928_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102928_s0_p7.sdf

Formula	C₂₄H₂₉N₂O₅S
MW	457.56
InChIKey	VSZCPPJUXDZYLB-GTBZATQRNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	61
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	63
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	2
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	2.41
logP	3.5069
PSA	120.85
MR	126.809
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-5.42109
PM7_Total_Energy_ev	-5358.06865
PM7_Electronic_Energy_ev	-49939.74738
PM7_Dipole_Debye	11.22436
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.628
PM7_LUMO_Energy_ev	-3.371
PM7_COSMO_Area_square_ang	429.46
PM7_COSMO_Volue_cubic_ang	557.3
PM7_Electron_Affinity_ev	3.371
PM7_Ionization_Energy_ev	11.628
PM7_Energy_Gap_ev	8.257
PM7_Global_Hardness_ev	4.1285
PM7_Global_Softness_ev	0.24221872350732712
PM7_Chemical_Potential_ev	-7.4995
PM7_Electronigativity_ev	7.4995
PM7_Back_Donation_Energy_ev	-1.032125
PM7_Electrophilicity_ev	6.811493308707763
OPENEYE_Name	[(2~{S})-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]-[(1~{R})-1-(4-methoxyphenyl)-2-phenyl-ethyl]ammonium
SMILES	c1ccc(cc1)CC(c2ccc(cc2)OC)[NH2+]CC(c3ccc(c(c3)NS(=O)(=O)C)O)O
Canonical_SMILES	COc1ccc(cc1)[C@@H](Cc1ccccc1)[NH2+]C[C@H](c1ccc(c(c1)NS(=O)(=O)C)O)O
InChI	1/C24H28N2O5S/c1-31-20-11-8-18(9-12-20)21(14-17-6-4-3-5-7-17)25-16-24(28)19-10-13-23(27)22(15-19)26-32(2,29)30/h3-13,15,21,24-28H,14,16H2,1-2H3/p+1/fC24H29N2O5S/h25H/q+1
InChI_3D	1S/C24H28N2O5S/c1-31-20-11-8-18(9-12-20)21(14-17-6-4-3-5-7-17)25-16-24(28)19-10-13-23(27)22(15-19)26-32(2,29)30/h3-13,15,21,24-28H,14,16H2,1-2H3/p+1/t21-,24-/m1/s1
AuxInfo	1/1/N:19,20,1,2,3,4,5,6,7,8,9,10,11,21,12,22,13,14,15,17,23,16,18,24,26,25,29,30,27,28,31,32/E:(4,5)(6,7)(8,9)(11,12)(29,30)/F:m/E:m/CRV:32.6/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d6;s7;d8;;d4s5;s6d7;s8d12;s12;s9d10;s11d16;;;s13;;s14s21;s15s22;s16;s22s23;;;s18;s24;s17s19;s20s25d27d28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s24;s25;s26;s29;s30;s26;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,6.2579,0;.8675,6.2579,0;4.4975,4.8779,0;-.8675,7.2631,0;.8675,7.2631,0;5.5027,4.8779,0;4.4975,3.1429,0;0,2.0104,0;0,5.7604,0;4,4.0104,0;5.5027,3.1429,0;0,7.7708,0;6.0104,4.0104,0;-.866,9.2708,0;8.3732,1.6189,0;0,3.0104,0;2,4.0104,0;0,4.0104,0;3,4.0104,0;6.3732,1.6248,0;1,4.0104,0;7.3703,.6218,0;7.3762,2.6218,0;7.0104,4.0104,0;3,3.0104,0;0,8.7708,0;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;-1.3002,6.0073,0;1.3001,6.0073,0;4.2469,5.3106,0;-1.3012,7.5118,0;1.3012,7.5118,0;5.7514,5.3117,0;4.2469,2.7103,0;-.616,9.7038,0;-1.116,8.8378,0;-1.299,9.5208,0;8.3747,2.1189,0;8.3717,1.1189,0;8.8732,1.6174,0;.5,3.0104,0;-.5,3.0104,0;2,3.5104,0;2,4.5104,0;-.5,4.0104,0;3,4.5104,0;6.1219,1.1925,0;1,3.5104,0;7.2604,4.4434,0;2.567,2.7604,0;1,4.5104,0;
Duplicates	CHEMBL102928_s0_p7;CHEMBL116715_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102928_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102928_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102928_s0_p7.sdf