CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105758_p7 (5984)

Formula C₂₈H₂₉F₂N₂O₅S

MW 543.61

InChIKey WXVKLLMRCJZGIX-LGMPOQKKNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 67

Number_Heavy_Atoms 38

Number_Rings 4

Number_Bonds 70

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 4.06

logP 5.2529

PSA 120.85

MR 144.417

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -79.99617

PM7_Total_Energy_ev -6780.4156

PM7_Electronic_Energy_ev -67037.15072

PM7_Dipole_Debye 11.94769

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.639

PM7_LUMO_Energy_ev -4.085

PM7_COSMO_Area_square_ang 452.68

PM7_COSMO_Volue_cubic_ang 611.81

PM7_Electron_Affinity_ev 4.085

PM7_Ionization_Energy_ev 11.639

PM7_Energy_Gap_ev 7.554

PM7_Global_Hardness_ev 3.777

PM7_Global_Softness_ev 0.2647603918453799

PM7_Chemical_Potential_ev -7.862

PM7_Electronigativity_ev 7.862

PM7_Back_Donation_Energy_ev -0.94425

PM7_Electrophilicity_ev 8.18255811490601

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

SMILES c1ccc(cc1)CC(c2ccc(c3c2cccc3)OC(F)F)[NH2+]CC(c4ccc(c(c4)NS(=O)(=O)C)O)O

Canonical_SMILES FC(Oc1ccc(c2c1cccc2)[C@@H](Cc1ccccc1)[NH2+]C[C@@H](c1ccc(c(c1)NS(=O)(=O)C)O)O)F

InChI 1/C28H28F2N2O5S/c1-38(35,36)32-24-16-19(11-13-25(24)33)26(34)17-31-23(15-18-7-3-2-4-8-18)21-12-14-27(37-28(29)30)22-10-6-5-9-20(21)22/h2-14,16,23,26,28,31-34H,15,17H2,1H3/p+1/fC28H29F2N2O5S/h31H/q+1

InChI_3D 1S/C28H28F2N2O5S/c1-38(35,36)32-24-16-19(11-13-25(24)33)26(34)17-31-23(15-18-7-3-2-4-8-18)21-12-14-27(37-28(29)30)22-10-6-5-9-20(21)22/h2-14,16,23,26,28,31-34H,15,17H2,1H3/p+1/t23-,26+/m1/s1

AuxInfo 1/1/N:23,1,4,5,2,3,8,9,6,7,10,11,12,13,24,14,25,17,18,15,19,16,26,20,22,27,21,28,36,37,30,29,33,34,31,32,35,38/E:(3,4)(7,8)(29,30)(35,36)/F:m/E:m/CRV:38.6/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOOFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;;;d10;s11;;d6;d7s15;d8s9;s10d14;d11s15;s14;d13s16;s12d20;;s17;;s19s24;s18s25;;s20;s25s26;;;s22;s27;s21s28;s28;s28;s23s29d31d32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s23;s23;s23;s24;s24;s25;s25;s26;s27;s28;s29;s30;s33;s34;s30;/rC:6.614,-2.2494,0;;0,1.0057,0;6.1164,-3.1168,0;6.1166,-1.3818,0;.8679,-.4978,0;.8679,1.5135,0;5.1112,-3.1167,0;5.1114,-1.3817,0;1.7356,-6.7463,0;3.4748,.0022,0;1.7354,-7.7515,0;3.4735,1.0079,0;3.4706,-6.7465,0;1.7371,0,0;1.7358,1.0057,0;4.6036,-2.2491,0;2.6031,-6.2489,0;2.6038,-.4989,0;3.4704,-7.7517,0;2.6012,1.5124,0;2.6029,-8.2593,0;6.0671,-7.2443,0;3.6036,-2.249,0;2.6034,-4.2489,0;2.6036,-2.2489,0;2.6032,-5.2489,0;3.4632,3.0147,0;4.3379,-8.2492,0;2.6035,-3.2489,0;5.7049,-8.6114,0;4.7,-6.8822,0;2.6028,-9.2593,0;3.6032,-5.249,0;2.5985,2.5124,0;2.9609,3.8794,0;4.3279,3.517,0;5.2025,-7.7468,0;7.114,-2.2494,0;-.4327,-.2506,0;-.4337,1.2544,0;6.367,-3.5495,0;6.3673,-.9492,0;.8677,-.9978,0;.8679,2.0135,0;4.8624,-3.5504,0;4.8627,-.9479,0;1.3029,-6.4956,0;3.9078,-.2478,0;1.3017,-8.0002,0;3.9064,1.258,0;3.9032,-6.4959,0;5.8159,-6.812,0;6.3183,-7.6766,0;6.4994,-6.9931,0;3.6035,-2.749,0;3.6037,-1.749,0;2.1034,-4.2488,0;3.1034,-4.249,0;2.1036,-2.2488,0;2.1032,-5.2488,0;3.7144,2.5824,0;4.3393,-8.7492,0;2.1035,-3.2488,0;2.1697,-9.5092,0;3.8533,-4.816,0;3.1035,-3.249,0;

Duplicates CHEMBL105758_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105758_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105758_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105758_p7.sdf

Formula	C₂₈H₂₉F₂N₂O₅S
MW	543.61
InChIKey	WXVKLLMRCJZGIX-LGMPOQKKNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	67
Number_Heavy_Atoms	38
Number_Rings	4
Number_Bonds	70
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	4.06
logP	5.2529
PSA	120.85
MR	144.417
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-79.99617
PM7_Total_Energy_ev	-6780.4156
PM7_Electronic_Energy_ev	-67037.15072
PM7_Dipole_Debye	11.94769
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.639
PM7_LUMO_Energy_ev	-4.085
PM7_COSMO_Area_square_ang	452.68
PM7_COSMO_Volue_cubic_ang	611.81
PM7_Electron_Affinity_ev	4.085
PM7_Ionization_Energy_ev	11.639
PM7_Energy_Gap_ev	7.554
PM7_Global_Hardness_ev	3.777
PM7_Global_Softness_ev	0.2647603918453799
PM7_Chemical_Potential_ev	-7.862
PM7_Electronigativity_ev	7.862
PM7_Back_Donation_Energy_ev	-0.94425
PM7_Electrophilicity_ev	8.18255811490601
OPENEYE_Name	[(1~{R})-1-[4-(difluoromethoxy)-1-naphthyl]-2-phenyl-ethyl]-[(2~{R})-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]ammonium
SMILES	c1ccc(cc1)CC(c2ccc(c3c2cccc3)OC(F)F)[NH2+]CC(c4ccc(c(c4)NS(=O)(=O)C)O)O
Canonical_SMILES	FC(Oc1ccc(c2c1cccc2)[C@@H](Cc1ccccc1)[NH2+]C[C@@H](c1ccc(c(c1)NS(=O)(=O)C)O)O)F
InChI	1/C28H28F2N2O5S/c1-38(35,36)32-24-16-19(11-13-25(24)33)26(34)17-31-23(15-18-7-3-2-4-8-18)21-12-14-27(37-28(29)30)22-10-6-5-9-20(21)22/h2-14,16,23,26,28,31-34H,15,17H2,1H3/p+1/fC28H29F2N2O5S/h31H/q+1
InChI_3D	1S/C28H28F2N2O5S/c1-38(35,36)32-24-16-19(11-13-25(24)33)26(34)17-31-23(15-18-7-3-2-4-8-18)21-12-14-27(37-28(29)30)22-10-6-5-9-20(21)22/h2-14,16,23,26,28,31-34H,15,17H2,1H3/p+1/t23-,26+/m1/s1
AuxInfo	1/1/N:23,1,4,5,2,3,8,9,6,7,10,11,12,13,24,14,25,17,18,15,19,16,26,20,22,27,21,28,36,37,30,29,33,34,31,32,35,38/E:(3,4)(7,8)(29,30)(35,36)/F:m/E:m/CRV:38.6/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOOFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;;;d10;s11;;d6;d7s15;d8s9;s10d14;d11s15;s14;d13s16;s12d20;;s17;;s19s24;s18s25;;s20;s25s26;;;s22;s27;s21s28;s28;s28;s23s29d31d32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s23;s23;s23;s24;s24;s25;s25;s26;s27;s28;s29;s30;s33;s34;s30;/rC:6.614,-2.2494,0;;0,1.0057,0;6.1164,-3.1168,0;6.1166,-1.3818,0;.8679,-.4978,0;.8679,1.5135,0;5.1112,-3.1167,0;5.1114,-1.3817,0;1.7356,-6.7463,0;3.4748,.0022,0;1.7354,-7.7515,0;3.4735,1.0079,0;3.4706,-6.7465,0;1.7371,0,0;1.7358,1.0057,0;4.6036,-2.2491,0;2.6031,-6.2489,0;2.6038,-.4989,0;3.4704,-7.7517,0;2.6012,1.5124,0;2.6029,-8.2593,0;6.0671,-7.2443,0;3.6036,-2.249,0;2.6034,-4.2489,0;2.6036,-2.2489,0;2.6032,-5.2489,0;3.4632,3.0147,0;4.3379,-8.2492,0;2.6035,-3.2489,0;5.7049,-8.6114,0;4.7,-6.8822,0;2.6028,-9.2593,0;3.6032,-5.249,0;2.5985,2.5124,0;2.9609,3.8794,0;4.3279,3.517,0;5.2025,-7.7468,0;7.114,-2.2494,0;-.4327,-.2506,0;-.4337,1.2544,0;6.367,-3.5495,0;6.3673,-.9492,0;.8677,-.9978,0;.8679,2.0135,0;4.8624,-3.5504,0;4.8627,-.9479,0;1.3029,-6.4956,0;3.9078,-.2478,0;1.3017,-8.0002,0;3.9064,1.258,0;3.9032,-6.4959,0;5.8159,-6.812,0;6.3183,-7.6766,0;6.4994,-6.9931,0;3.6035,-2.749,0;3.6037,-1.749,0;2.1034,-4.2488,0;3.1034,-4.249,0;2.1036,-2.2488,0;2.1032,-5.2488,0;3.7144,2.5824,0;4.3393,-8.7492,0;2.1035,-3.2488,0;2.1697,-9.5092,0;3.8533,-4.816,0;3.1035,-3.249,0;
Duplicates	CHEMBL105758_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105758_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105758_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105758_p7.sdf