CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104905_p7 (5097)

Formula C₂₅H₂₉F₂N₂O₅S

MW 507.57

InChIKey XFXOEBPBGTXXDH-LYQZOJPRNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 64

Number_Heavy_Atoms 35

Number_Rings 3

Number_Bonds 66

Rotat_Bonds 13

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 1

XLogP3 0

XLogP 3.31

logP 4.4081

PSA 120.85

MR 131.877

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -110.45181

PM7_Total_Energy_ev -6412.61812

PM7_Electronic_Energy_ev -59880.63

PM7_Dipole_Debye 14.28575

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.994

PM7_LUMO_Energy_ev -3.628

PM7_COSMO_Area_square_ang 439.71

PM7_COSMO_Volue_cubic_ang 589.52

PM7_Electron_Affinity_ev 3.628

PM7_Ionization_Energy_ev 11.994

PM7_Energy_Gap_ev 8.366

PM7_Global_Hardness_ev 4.183

PM7_Global_Softness_ev 0.2390628735357399

PM7_Chemical_Potential_ev -7.811

PM7_Electronigativity_ev 7.811

PM7_Back_Donation_Energy_ev -1.04575

PM7_Electrophilicity_ev 7.292818670810423

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

SMILES c1ccc(cc1)CC(c2ccc(c(c2)C)OC(F)F)[NH2+]CC(c3ccc(c(c3)NS(=O)(=O)C)O)O

Canonical_SMILES FC(Oc1ccc(cc1C)[C@@H](Cc1ccccc1)[NH2+]C[C@@H](c1ccc(c(c1)NS(=O)(=O)C)O)O)F

InChI 1/C25H28F2N2O5S/c1-16-12-18(9-11-24(16)34-25(26)27)20(13-17-6-4-3-5-7-17)28-15-23(31)19-8-10-22(30)21(14-19)29-35(2,32)33/h3-12,14,20,23,25,28-31H,13,15H2,1-2H3/p+1/fC25H29F2N2O5S/h28H/q+1

InChI_3D 1S/C25H28F2N2O5S/c1-16-12-18(9-11-24(16)34-25(26)27)20(13-17-6-4-3-5-7-17)28-15-23(31)19-8-10-22(30)21(14-19)29-35(2,32)33/h3-12,14,20,23,25,28-31H,13,15H2,1-2H3/p+1/t20-,23+/m1/s1

AuxInfo 1/1/N:19,20,1,2,3,4,5,7,6,9,8,10,21,11,22,15,12,13,14,23,16,18,24,17,25,33,34,27,26,30,31,28,29,32,35/E:(4,5)(6,7)(26,27)(32,33)/F:m/E:m/CRV:35.6/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOOFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;d7;;;d4s5;s6d10;s7d11;s10;s11;s8d15;s9d16;s15;;s12;;s13s21;s14s22;;s16;s22s23;;;s18;s24;s17s25;s25;s25;s20s26d28d29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s24;s25;s26;s27;s30;s31;s27;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.2475,4.8779,0;-.8675,8.5079,0;3.2527,4.8779,0;-.8675,9.5131,0;2.2475,3.1429,0;.8675,8.5079,0;0,2.0104,0;1.75,4.0104,0;0,8.0104,0;3.2527,3.1429,0;.8675,9.5131,0;3.7604,4.0104,0;0,10.0208,0;3.7501,2.2754,0;2.3915,12.3836,0;0,3.0104,0;0,6.0104,0;0,4.0104,0;0,7.0104,0;5.2604,4.8764,0;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;6.1264,4.3764,0;5.7604,5.7425,0;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;1.9969,5.3105,0;-1.3002,8.2573,0;3.5014,5.3116,0;-1.3013,9.7618,0;1.9969,2.7102,0;1.3001,8.2573,0;4.1839,2.5241,0;3.3164,2.0267,0;3.9989,1.8417,0;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;4.8274,5.1264,0;2.8179,10.1323,0;.5,5.0104,0;-.433,11.2708,0;1.25,6.5774,0;-.5,5.0104,0;

Duplicates CHEMBL104905_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104905_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104905_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104905_p7.sdf

Formula	C₂₅H₂₉F₂N₂O₅S
MW	507.57
InChIKey	XFXOEBPBGTXXDH-LYQZOJPRNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	64
Number_Heavy_Atoms	35
Number_Rings	3
Number_Bonds	66
Rotat_Bonds	13
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	1
XLogP3	0
XLogP	3.31
logP	4.4081
PSA	120.85
MR	131.877
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-110.45181
PM7_Total_Energy_ev	-6412.61812
PM7_Electronic_Energy_ev	-59880.63
PM7_Dipole_Debye	14.28575
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.994
PM7_LUMO_Energy_ev	-3.628
PM7_COSMO_Area_square_ang	439.71
PM7_COSMO_Volue_cubic_ang	589.52
PM7_Electron_Affinity_ev	3.628
PM7_Ionization_Energy_ev	11.994
PM7_Energy_Gap_ev	8.366
PM7_Global_Hardness_ev	4.183
PM7_Global_Softness_ev	0.2390628735357399
PM7_Chemical_Potential_ev	-7.811
PM7_Electronigativity_ev	7.811
PM7_Back_Donation_Energy_ev	-1.04575
PM7_Electrophilicity_ev	7.292818670810423
OPENEYE_Name	[(1~{R})-1-[4-(difluoromethoxy)-3-methyl-phenyl]-2-phenyl-ethyl]-[(2~{R})-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]ammonium
SMILES	c1ccc(cc1)CC(c2ccc(c(c2)C)OC(F)F)[NH2+]CC(c3ccc(c(c3)NS(=O)(=O)C)O)O
Canonical_SMILES	FC(Oc1ccc(cc1C)[C@@H](Cc1ccccc1)[NH2+]C[C@@H](c1ccc(c(c1)NS(=O)(=O)C)O)O)F
InChI	1/C25H28F2N2O5S/c1-16-12-18(9-11-24(16)34-25(26)27)20(13-17-6-4-3-5-7-17)28-15-23(31)19-8-10-22(30)21(14-19)29-35(2,32)33/h3-12,14,20,23,25,28-31H,13,15H2,1-2H3/p+1/fC25H29F2N2O5S/h28H/q+1
InChI_3D	1S/C25H28F2N2O5S/c1-16-12-18(9-11-24(16)34-25(26)27)20(13-17-6-4-3-5-7-17)28-15-23(31)19-8-10-22(30)21(14-19)29-35(2,32)33/h3-12,14,20,23,25,28-31H,13,15H2,1-2H3/p+1/t20-,23+/m1/s1
AuxInfo	1/1/N:19,20,1,2,3,4,5,7,6,9,8,10,21,11,22,15,12,13,14,23,16,18,24,17,25,33,34,27,26,30,31,28,29,32,35/E:(4,5)(6,7)(26,27)(32,33)/F:m/E:m/CRV:35.6/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOOFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;d7;;;d4s5;s6d10;s7d11;s10;s11;s8d15;s9d16;s15;;s12;;s13s21;s14s22;;s16;s22s23;;;s18;s24;s17s25;s25;s25;s20s26d28d29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s24;s25;s26;s27;s30;s31;s27;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.2475,4.8779,0;-.8675,8.5079,0;3.2527,4.8779,0;-.8675,9.5131,0;2.2475,3.1429,0;.8675,8.5079,0;0,2.0104,0;1.75,4.0104,0;0,8.0104,0;3.2527,3.1429,0;.8675,9.5131,0;3.7604,4.0104,0;0,10.0208,0;3.7501,2.2754,0;2.3915,12.3836,0;0,3.0104,0;0,6.0104,0;0,4.0104,0;0,7.0104,0;5.2604,4.8764,0;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;6.1264,4.3764,0;5.7604,5.7425,0;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;1.9969,5.3105,0;-1.3002,8.2573,0;3.5014,5.3116,0;-1.3013,9.7618,0;1.9969,2.7102,0;1.3001,8.2573,0;4.1839,2.5241,0;3.3164,2.0267,0;3.9989,1.8417,0;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;4.8274,5.1264,0;2.8179,10.1323,0;.5,5.0104,0;-.433,11.2708,0;1.25,6.5774,0;-.5,5.0104,0;
Duplicates	CHEMBL104905_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104905_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104905_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104905_p7.sdf