CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102177_s0_p7 (2336)

Formula C₂₃H₂₆FN₂O₄S

MW 445.53

InChIKey KZONKMZNBDBPBW-WXMNKABPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 57

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 59

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 6

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.69

logP 3.6374

PSA 111.62

MR 120.275

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -10.00374

PM7_Total_Energy_ev -5365.21895

PM7_Electronic_Energy_ev -47519.78539

PM7_Dipole_Debye 12.29136

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.025

PM7_LUMO_Energy_ev -3.552

PM7_COSMO_Area_square_ang 407

PM7_COSMO_Volue_cubic_ang 531.41

PM7_Electron_Affinity_ev 3.552

PM7_Ionization_Energy_ev 12.025

PM7_Energy_Gap_ev 8.473

PM7_Global_Hardness_ev 4.2365

PM7_Global_Softness_ev 0.2360439041661749

PM7_Chemical_Potential_ev -7.7885

PM7_Electronigativity_ev 7.7885

PM7_Back_Donation_Energy_ev -1.059125

PM7_Electrophilicity_ev 7.159298034934498

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

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

Canonical_SMILES Fc1ccc(cc1)[C@@H](Cc1ccccc1)[NH2+]C[C@H](c1ccc(c(c1)NS(=O)(=O)C)O)O

InChI 1/C23H25FN2O4S/c1-31(29,30)26-21-14-18(9-12-22(21)27)23(28)15-25-20(13-16-5-3-2-4-6-16)17-7-10-19(24)11-8-17/h2-12,14,20,23,25-28H,13,15H2,1H3/p+1/fC23H26FN2O4S/h25H/q+1

InChI_3D 1S/C23H25FN2O4S/c1-31(29,30)26-21-14-18(9-12-22(21)27)23(28)15-25-20(13-16-5-3-2-4-6-16)17-7-10-19(24)11-8-17/h2-12,14,20,23,25-28H,13,15H2,1H3/p+1/t20-,23-/m1/s1

AuxInfo 1/1/N:19,1,2,3,4,5,7,8,6,10,11,9,20,12,21,13,14,15,18,22,16,17,23,30,25,24,28,29,26,27,31/E:(3,4)(5,6)(7,8)(10,11)(29,30)/F:m/E:m/CRV:31.6/rA:57cCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOFSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d6;d7;s8;;d4s5;s7d8;s6d12;s12;s9d16;s10d11;;s13;;s14s20;s15s21;s16;s21s22;;;s17;s23;s18;s19s24d26d27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s19;s19;s20;s20;s21;s21;s22;s23;s24;s25;s28;s29;s25;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,8.5079,0;2.2475,4.8779,0;2.2475,3.1429,0;-.8675,9.5131,0;3.2527,4.8779,0;3.2527,3.1429,0;.8675,8.5079,0;0,2.0104,0;1.75,4.0104,0;0,8.0104,0;.8675,9.5131,0;0,10.0208,0;3.7604,4.0104,0;2.3915,12.3836,0;0,3.0104,0;0,6.0104,0;0,4.0104,0;0,7.0104,0;2.3856,10.3836,0;0,5.0104,0;3.3886,11.3807,0;1.3886,11.3866,0;0,11.0208,0;1,7.0104,0;4.7604,4.0104,0;2.3886,11.3836,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3002,8.2573,0;1.9969,5.3105,0;1.9969,2.7102,0;-1.3013,9.7618,0;3.5014,5.3116,0;3.5014,2.7092,0;1.3001,8.2573,0;1.8915,12.3851,0;2.8915,12.3821,0;2.393,12.8836,0;-.5,3.0104,0;.5,3.0104,0;.5,6.0104,0;-.5,6.0104,0;-.5,4.0104,0;-.5,7.0104,0;2.8179,10.1323,0;.5,5.0104,0;-.433,11.2708,0;1.25,6.5774,0;-.5,5.0104,0;

Duplicates CHEMBL102177_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102177_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102177_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102177_s0_p7.sdf

Formula	C₂₃H₂₆FN₂O₄S
MW	445.53
InChIKey	KZONKMZNBDBPBW-WXMNKABPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	57
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	59
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	6
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.69
logP	3.6374
PSA	111.62
MR	120.275
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-10.00374
PM7_Total_Energy_ev	-5365.21895
PM7_Electronic_Energy_ev	-47519.78539
PM7_Dipole_Debye	12.29136
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.025
PM7_LUMO_Energy_ev	-3.552
PM7_COSMO_Area_square_ang	407
PM7_COSMO_Volue_cubic_ang	531.41
PM7_Electron_Affinity_ev	3.552
PM7_Ionization_Energy_ev	12.025
PM7_Energy_Gap_ev	8.473
PM7_Global_Hardness_ev	4.2365
PM7_Global_Softness_ev	0.2360439041661749
PM7_Chemical_Potential_ev	-7.7885
PM7_Electronigativity_ev	7.7885
PM7_Back_Donation_Energy_ev	-1.059125
PM7_Electrophilicity_ev	7.159298034934498
OPENEYE_Name	[(1~{R})-1-(4-fluorophenyl)-2-phenyl-ethyl]-[(2~{S})-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]ammonium
SMILES	c1ccc(cc1)CC(c2ccc(cc2)F)[NH2+]CC(c3ccc(c(c3)NS(=O)(=O)C)O)O
Canonical_SMILES	Fc1ccc(cc1)[C@@H](Cc1ccccc1)[NH2+]C[C@H](c1ccc(c(c1)NS(=O)(=O)C)O)O
InChI	1/C23H25FN2O4S/c1-31(29,30)26-21-14-18(9-12-22(21)27)23(28)15-25-20(13-16-5-3-2-4-6-16)17-7-10-19(24)11-8-17/h2-12,14,20,23,25-28H,13,15H2,1H3/p+1/fC23H26FN2O4S/h25H/q+1
InChI_3D	1S/C23H25FN2O4S/c1-31(29,30)26-21-14-18(9-12-22(21)27)23(28)15-25-20(13-16-5-3-2-4-6-16)17-7-10-19(24)11-8-17/h2-12,14,20,23,25-28H,13,15H2,1H3/p+1/t20-,23-/m1/s1
AuxInfo	1/1/N:19,1,2,3,4,5,7,8,6,10,11,9,20,12,21,13,14,15,18,22,16,17,23,30,25,24,28,29,26,27,31/E:(3,4)(5,6)(7,8)(10,11)(29,30)/F:m/E:m/CRV:31.6/rA:57cCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOFSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d6;d7;s8;;d4s5;s7d8;s6d12;s12;s9d16;s10d11;;s13;;s14s20;s15s21;s16;s21s22;;;s17;s23;s18;s19s24d26d27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s19;s19;s20;s20;s21;s21;s22;s23;s24;s25;s28;s29;s25;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,8.5079,0;2.2475,4.8779,0;2.2475,3.1429,0;-.8675,9.5131,0;3.2527,4.8779,0;3.2527,3.1429,0;.8675,8.5079,0;0,2.0104,0;1.75,4.0104,0;0,8.0104,0;.8675,9.5131,0;0,10.0208,0;3.7604,4.0104,0;2.3915,12.3836,0;0,3.0104,0;0,6.0104,0;0,4.0104,0;0,7.0104,0;2.3856,10.3836,0;0,5.0104,0;3.3886,11.3807,0;1.3886,11.3866,0;0,11.0208,0;1,7.0104,0;4.7604,4.0104,0;2.3886,11.3836,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3002,8.2573,0;1.9969,5.3105,0;1.9969,2.7102,0;-1.3013,9.7618,0;3.5014,5.3116,0;3.5014,2.7092,0;1.3001,8.2573,0;1.8915,12.3851,0;2.8915,12.3821,0;2.393,12.8836,0;-.5,3.0104,0;.5,3.0104,0;.5,6.0104,0;-.5,6.0104,0;-.5,4.0104,0;-.5,7.0104,0;2.8179,10.1323,0;.5,5.0104,0;-.433,11.2708,0;1.25,6.5774,0;-.5,5.0104,0;
Duplicates	CHEMBL102177_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102177_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102177_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102177_s0_p7.sdf