CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102177_s0_p0 (2335)

Formula C₂₃H₂₅FN₂O₄S

MW 444.52

InChIKey KZONKMZNBDBPBW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 58

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 6

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.69

logP 5.0545

PSA 107.04

MR 119.017

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -143.52204

PM7_Total_Energy_ev -5357.8722

PM7_Electronic_Energy_ev -43868.90565

PM7_Dipole_Debye 2.7075

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.185

PM7_LUMO_Energy_ev -0.406

PM7_COSMO_Area_square_ang 440.31

PM7_COSMO_Volue_cubic_ang 526.5

PM7_Electron_Affinity_ev 0.406

PM7_Ionization_Energy_ev 9.185

PM7_Energy_Gap_ev 8.779

PM7_Global_Hardness_ev 4.3895

PM7_Global_Softness_ev 0.22781637999772184

PM7_Chemical_Potential_ev -4.7955

PM7_Electronigativity_ev 4.7955

PM7_Back_Donation_Energy_ev -1.097375

PM7_Electrophilicity_ev 2.6195261704066524

OPENEYE_Name ~{N}-[5-[(1~{S})-2-[[(1~{R})-1-(4-fluorophenyl)-2-phenyl-ethyl]amino]-1-hydroxy-ethyl]-2-hydroxy-phenyl]methanesulfonamide

SMILES c1ccc(cc1)CC(c2ccc(cc2)F)NCC(c3ccc(c(c3)NS(=O)(=O)C)O)O

Canonical_SMILES Fc1ccc(cc1)[C@@H](Cc1ccccc1)NC[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

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/t20-,23-/m1/s1

AuxInfo 1/0/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)/CRV:31.6/rA:56cCCCCCCCCCCCCCCCCCCCCCCCNNOOOOFSHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.9975,7.4731,0;2.2475,3.1429,0;2.2475,4.8779,0;-2.5001,8.3436,0;3.2527,3.1429,0;3.2527,4.8779,0;-3.5,6.6056,0;0,2.0104,0;1.75,4.0104,0;-2.5,6.6085,0;-4.0026,7.4761,0;-3.5052,8.3495,0;3.7604,4.0104,0;-6.7475,5.7359,0;0,3.0104,0;-1.5,4.8764,0;0,4.0104,0;-2,5.7425,0;-5.7526,7.4709,0;-1,4.0104,0;-7.1176,7.1009,0;-5.3826,6.106,0;-4.0052,9.2156,0;-2.866,5.2425,0;4.7604,4.0104,0;-6.2501,6.6034,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.4975,7.4723,0;1.9969,2.7103,0;1.9969,5.3106,0;-2.2488,8.7759,0;3.5014,2.7092,0;3.5014,5.3116,0;-3.7494,6.1722,0;-6.3138,5.4872,0;-7.1813,5.9847,0;-6.9962,5.3022,0;.5,3.0104,0;-.5,3.0104,0;-1.067,5.1264,0;-1.933,4.6264,0;0,4.5104,0;-1.567,5.9925,0;-6.0039,7.9032,0;-1.25,3.5774,0;-3.7552,9.6486,0;-2.866,4.7425,0;

Duplicates CHEMBL102177_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102177_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102177_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102177_s0_p0.sdf

Formula	C₂₃H₂₅FN₂O₄S
MW	444.52
InChIKey	KZONKMZNBDBPBW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	58
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	6
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.69
logP	5.0545
PSA	107.04
MR	119.017
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-143.52204
PM7_Total_Energy_ev	-5357.8722
PM7_Electronic_Energy_ev	-43868.90565
PM7_Dipole_Debye	2.7075
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.185
PM7_LUMO_Energy_ev	-0.406
PM7_COSMO_Area_square_ang	440.31
PM7_COSMO_Volue_cubic_ang	526.5
PM7_Electron_Affinity_ev	0.406
PM7_Ionization_Energy_ev	9.185
PM7_Energy_Gap_ev	8.779
PM7_Global_Hardness_ev	4.3895
PM7_Global_Softness_ev	0.22781637999772184
PM7_Chemical_Potential_ev	-4.7955
PM7_Electronigativity_ev	4.7955
PM7_Back_Donation_Energy_ev	-1.097375
PM7_Electrophilicity_ev	2.6195261704066524
OPENEYE_Name	~{N}-[5-[(1~{S})-2-[[(1~{R})-1-(4-fluorophenyl)-2-phenyl-ethyl]amino]-1-hydroxy-ethyl]-2-hydroxy-phenyl]methanesulfonamide
SMILES	c1ccc(cc1)CC(c2ccc(cc2)F)NCC(c3ccc(c(c3)NS(=O)(=O)C)O)O
Canonical_SMILES	Fc1ccc(cc1)[C@@H](Cc1ccccc1)NC[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
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/t20-,23-/m1/s1
AuxInfo	1/0/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)/CRV:31.6/rA:56cCCCCCCCCCCCCCCCCCCCCCCCNNOOOOFSHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.9975,7.4731,0;2.2475,3.1429,0;2.2475,4.8779,0;-2.5001,8.3436,0;3.2527,3.1429,0;3.2527,4.8779,0;-3.5,6.6056,0;0,2.0104,0;1.75,4.0104,0;-2.5,6.6085,0;-4.0026,7.4761,0;-3.5052,8.3495,0;3.7604,4.0104,0;-6.7475,5.7359,0;0,3.0104,0;-1.5,4.8764,0;0,4.0104,0;-2,5.7425,0;-5.7526,7.4709,0;-1,4.0104,0;-7.1176,7.1009,0;-5.3826,6.106,0;-4.0052,9.2156,0;-2.866,5.2425,0;4.7604,4.0104,0;-6.2501,6.6034,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.4975,7.4723,0;1.9969,2.7103,0;1.9969,5.3106,0;-2.2488,8.7759,0;3.5014,2.7092,0;3.5014,5.3116,0;-3.7494,6.1722,0;-6.3138,5.4872,0;-7.1813,5.9847,0;-6.9962,5.3022,0;.5,3.0104,0;-.5,3.0104,0;-1.067,5.1264,0;-1.933,4.6264,0;0,4.5104,0;-1.567,5.9925,0;-6.0039,7.9032,0;-1.25,3.5774,0;-3.7552,9.6486,0;-2.866,4.7425,0;
Duplicates	CHEMBL102177_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102177_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102177_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102177_s0_p0.sdf