CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111201_p7 (12177)

Formula C₃₁H₂₈F₃N₄O₃S₂

MW 625.71

InChIKey MSOUIIHPMJCUNI-ANSWSUOQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 71

Number_Heavy_Atoms 43

Number_Rings 5

Number_Bonds 75

Rotat_Bonds 12

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 7

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 5.99

logP 6.685

PSA 145.41

MR 161.992

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -9.82867

PM7_Total_Energy_ev -7559.88283

PM7_Electronic_Energy_ev -75305.21749

PM7_Dipole_Debye 14.14611

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.688

PM7_LUMO_Energy_ev -3.898

PM7_COSMO_Area_square_ang 508.8

PM7_COSMO_Volue_cubic_ang 713.35

PM7_Electron_Affinity_ev 3.898

PM7_Ionization_Energy_ev 11.688

PM7_Energy_Gap_ev 7.79

PM7_Global_Hardness_ev 3.895

PM7_Global_Softness_ev 0.25673940949935814

PM7_Chemical_Potential_ev -7.793

PM7_Electronigativity_ev 7.793

PM7_Back_Donation_Energy_ev -0.97375

PM7_Electrophilicity_ev 7.7960011553273425

OPENEYE_Name [(2~{R})-2-hydroxy-2-(3-pyridyl)ethyl]-[2-[4-[[4-[4-[4-(trifluoromethyl)phenyl]thiazol-2-yl]phenyl]sulfonylamino]phenyl]ethyl]ammonium

SMILES c1cc(cnc1)C(C[NH2+]CCc2ccc(cc2)NS(=O)(=O)c3ccc(cc3)c4nc(cs4)c5ccc(cc5)C(F)(F)F)O

Canonical_SMILES O[C@H](c1cccnc1)C[NH2+]CCc1ccc(cc1)NS(=O)(=O)c1ccc(cc1)c1scc(n1)c1ccc(cc1)C(F)(F)F

InChI 1/C31H27F3N4O3S2/c32-31(33,34)25-9-5-22(6-10-25)28-20-42-30(37-28)23-7-13-27(14-8-23)43(40,41)38-26-11-3-21(4-12-26)15-17-36-19-29(39)24-2-1-16-35-18-24/h1-14,16,18,20,29,36,38-39H,15,17,19H2/p+1/fC31H28F3N4O3S2/h36H/q+1

InChI_3D 1S/C31H27F3N4O3S2/c32-31(33,34)25-9-5-22(6-10-25)28-20-42-30(37-28)23-7-13-27(14-8-23)43(40,41)38-26-11-3-21(4-12-26)15-17-36-19-29(39)24-2-1-16-35-18-24/h1-14,16,18,20,29,36,38-39H,15,17,19H2/p+1/t29-/m0/s1

AuxInfo 1/1/N:1,6,9,10,2,3,4,5,7,8,11,12,13,14,27,15,28,16,29,17,20,18,19,22,21,23,24,25,30,26,31,39,40,41,32,35,33,34,38,36,37,42,43/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(32,33,34)(40,41)/F:m/E:m/CRV:43.6/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOFFFSSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1;d2;s3;;;d9;s10;d4;s5;s1;;;s2d3;s4d5;s9d10;s7d8;s6d16;s11d12;s13d14;d17s18;s19;s20;s27;;s22s29;s21;d15s16;s25d26;s23;s28s29;;;s30;s31;s31;s31;s17s26;s24s34d36d37;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s27;s27;s28;s28;s29;s29;s30;s34;s35;s38;s35;/rC:-.8675,.4975,0;14.5617,1.0291,0;16.1456,.3211,0;12.7906,-3.3948,0;11.9253,-1.891,0;;14.9718,1.9468,0;16.5558,1.2388,0;6.9246,-2.0088,0;6.0549,-3.5101,0;7.7944,-2.5126,0;6.9247,-4.0139,0;11.9194,-3.8962,0;11.0541,-2.3924,0;-.8675,1.5027,0;.8675,1.5027,0;15.2402,-1.5595,0;15.1506,.2209,0;12.7892,-2.3948,0;6.0593,-2.51,0;15.971,2.0563,0;.8675,.4975,0;7.7989,-3.5178,0;11.0467,-3.3975,0;14.7426,-.6921,0;13.6559,-1.8961,0;5.194,-2.0088,0;4.3287,-1.5075,0;2.5981,-.505,0;1.7328,-.0038,0;16.3791,2.9692,0;0,2.0104,0;13.763,-.9002,0;9.3132,-4.395,0;3.4634,-1.0063,0;10.6787,-4.763,0;9.6812,-3.0295,0;2.2341,.8615,0;15.4661,3.3773,0;17.292,2.5612,0;16.7871,3.8822,0;14.5733,-2.305,0;10.1799,-3.8962,0;-1.3001,.2469,0;14.0644,.9768,0;16.4384,-.0843,0;13.2236,-3.6448,0;11.9268,-1.391,0;0,-.5,0;14.6773,2.3508,0;17.0533,1.2889,0;6.9246,-1.5088,0;5.6212,-3.7588,0;8.2271,-2.262,0;6.9225,-4.5139,0;11.9201,-4.3962,0;10.6221,-2.1404,0;-1.3012,1.7514,0;1.3012,1.7514,0;15.7375,-1.6116,0;4.9434,-2.4414,0;5.4446,-1.5761,0;4.0781,-1.9402,0;4.5793,-1.0749,0;2.8487,-.0724,0;2.3475,-.9377,0;1.4822,-.4364,0;9.3124,-4.895,0;3.2128,-1.4389,0;2.7341,.8608,0;3.714,-.5736,0;

Duplicates CHEMBL111201_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111201_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111201_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111201_p7.sdf

Formula	C₃₁H₂₈F₃N₄O₃S₂
MW	625.71
InChIKey	MSOUIIHPMJCUNI-ANSWSUOQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	71
Number_Heavy_Atoms	43
Number_Rings	5
Number_Bonds	75
Rotat_Bonds	12
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	7
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	5.99
logP	6.685
PSA	145.41
MR	161.992
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-9.82867
PM7_Total_Energy_ev	-7559.88283
PM7_Electronic_Energy_ev	-75305.21749
PM7_Dipole_Debye	14.14611
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.688
PM7_LUMO_Energy_ev	-3.898
PM7_COSMO_Area_square_ang	508.8
PM7_COSMO_Volue_cubic_ang	713.35
PM7_Electron_Affinity_ev	3.898
PM7_Ionization_Energy_ev	11.688
PM7_Energy_Gap_ev	7.79
PM7_Global_Hardness_ev	3.895
PM7_Global_Softness_ev	0.25673940949935814
PM7_Chemical_Potential_ev	-7.793
PM7_Electronigativity_ev	7.793
PM7_Back_Donation_Energy_ev	-0.97375
PM7_Electrophilicity_ev	7.7960011553273425
OPENEYE_Name	[(2~{R})-2-hydroxy-2-(3-pyridyl)ethyl]-[2-[4-[[4-[4-[4-(trifluoromethyl)phenyl]thiazol-2-yl]phenyl]sulfonylamino]phenyl]ethyl]ammonium
SMILES	c1cc(cnc1)C(C[NH2+]CCc2ccc(cc2)NS(=O)(=O)c3ccc(cc3)c4nc(cs4)c5ccc(cc5)C(F)(F)F)O
Canonical_SMILES	O[C@H](c1cccnc1)C[NH2+]CCc1ccc(cc1)NS(=O)(=O)c1ccc(cc1)c1scc(n1)c1ccc(cc1)C(F)(F)F
InChI	1/C31H27F3N4O3S2/c32-31(33,34)25-9-5-22(6-10-25)28-20-42-30(37-28)23-7-13-27(14-8-23)43(40,41)38-26-11-3-21(4-12-26)15-17-36-19-29(39)24-2-1-16-35-18-24/h1-14,16,18,20,29,36,38-39H,15,17,19H2/p+1/fC31H28F3N4O3S2/h36H/q+1
InChI_3D	1S/C31H27F3N4O3S2/c32-31(33,34)25-9-5-22(6-10-25)28-20-42-30(37-28)23-7-13-27(14-8-23)43(40,41)38-26-11-3-21(4-12-26)15-17-36-19-29(39)24-2-1-16-35-18-24/h1-14,16,18,20,29,36,38-39H,15,17,19H2/p+1/t29-/m0/s1
AuxInfo	1/1/N:1,6,9,10,2,3,4,5,7,8,11,12,13,14,27,15,28,16,29,17,20,18,19,22,21,23,24,25,30,26,31,39,40,41,32,35,33,34,38,36,37,42,43/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(32,33,34)(40,41)/F:m/E:m/CRV:43.6/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOFFFSSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1;d2;s3;;;d9;s10;d4;s5;s1;;;s2d3;s4d5;s9d10;s7d8;s6d16;s11d12;s13d14;d17s18;s19;s20;s27;;s22s29;s21;d15s16;s25d26;s23;s28s29;;;s30;s31;s31;s31;s17s26;s24s34d36d37;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s27;s27;s28;s28;s29;s29;s30;s34;s35;s38;s35;/rC:-.8675,.4975,0;14.5617,1.0291,0;16.1456,.3211,0;12.7906,-3.3948,0;11.9253,-1.891,0;;14.9718,1.9468,0;16.5558,1.2388,0;6.9246,-2.0088,0;6.0549,-3.5101,0;7.7944,-2.5126,0;6.9247,-4.0139,0;11.9194,-3.8962,0;11.0541,-2.3924,0;-.8675,1.5027,0;.8675,1.5027,0;15.2402,-1.5595,0;15.1506,.2209,0;12.7892,-2.3948,0;6.0593,-2.51,0;15.971,2.0563,0;.8675,.4975,0;7.7989,-3.5178,0;11.0467,-3.3975,0;14.7426,-.6921,0;13.6559,-1.8961,0;5.194,-2.0088,0;4.3287,-1.5075,0;2.5981,-.505,0;1.7328,-.0038,0;16.3791,2.9692,0;0,2.0104,0;13.763,-.9002,0;9.3132,-4.395,0;3.4634,-1.0063,0;10.6787,-4.763,0;9.6812,-3.0295,0;2.2341,.8615,0;15.4661,3.3773,0;17.292,2.5612,0;16.7871,3.8822,0;14.5733,-2.305,0;10.1799,-3.8962,0;-1.3001,.2469,0;14.0644,.9768,0;16.4384,-.0843,0;13.2236,-3.6448,0;11.9268,-1.391,0;0,-.5,0;14.6773,2.3508,0;17.0533,1.2889,0;6.9246,-1.5088,0;5.6212,-3.7588,0;8.2271,-2.262,0;6.9225,-4.5139,0;11.9201,-4.3962,0;10.6221,-2.1404,0;-1.3012,1.7514,0;1.3012,1.7514,0;15.7375,-1.6116,0;4.9434,-2.4414,0;5.4446,-1.5761,0;4.0781,-1.9402,0;4.5793,-1.0749,0;2.8487,-.0724,0;2.3475,-.9377,0;1.4822,-.4364,0;9.3124,-4.895,0;3.2128,-1.4389,0;2.7341,.8608,0;3.714,-.5736,0;
Duplicates	CHEMBL111201_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111201_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111201_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111201_p7.sdf