CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197196 (2540052)

Formula C₂₅H₂₃F₃N₄O₄S

MW 532.54

InChIKey OCUIXPHFINGXHS-SREBMQDQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 37

Number_Rings 5

Number_Bonds 64

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 3.63

logP 6.1592

PSA 117.8

MR 137.223

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -224.52319

PM7_Total_Energy_ev -6881.09936

PM7_Electronic_Energy_ev -56948.11734

PM7_Dipole_Debye 6.5108

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.144

PM7_LUMO_Energy_ev -1.591

PM7_COSMO_Area_square_ang 487.31

PM7_COSMO_Volue_cubic_ang 567.93

PM7_Electron_Affinity_ev 1.591

PM7_Ionization_Energy_ev 9.144

PM7_Energy_Gap_ev 7.553

PM7_Global_Hardness_ev 3.7765

PM7_Global_Softness_ev 0.26479544551833706

PM7_Chemical_Potential_ev -5.3675

PM7_Electronigativity_ev 5.3675

PM7_Back_Donation_Energy_ev -0.944125

PM7_Electrophilicity_ev 3.814385840063551

OPENEYE_Name ~{N}-[3-(1,1-dioxospiro[2,4-dihydro-1$l^{6},2,4-benzothiadiazine-3,4'-tetrahydropyran]-6-yl)-4-methyl-phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide

SMILES c1cc2c(cc1c3cc(ccc3C)NC(=O)c4ccnc(c4)C(F)(F)F)NC5(CCOCC5)NS2(=O)=O

Canonical_SMILES Cc1ccc(cc1c1ccc2c(c1)NC1(NS2(=O)=O)CCOCC1)NC(=O)c1ccnc(c1)C(F)(F)F

InChI 1/C25H23F3N4O4S/c1-15-2-4-18(30-23(33)17-6-9-29-22(13-17)25(26,27)28)14-19(15)16-3-5-21-20(12-16)31-24(32-37(21,34)35)7-10-36-11-8-24/h2-6,9,12-14,31-32H,7-8,10-11H2,1H3,(H,30,33)/f/h30H

InChI_3D 1S/C25H23F3N4O4S/c1-15-2-4-18(30-23(33)17-6-9-29-22(13-17)25(26,27)28)14-19(15)16-3-5-21-20(12-16)31-24(32-37(21,34)35)7-10-36-11-8-24/h2-6,9,12-14,31-32H,7-8,10-11H2,1H3,(H,30,33)

AuxInfo 1/1/N:24,2,1,3,4,5,19,20,9,21,22,6,8,7,13,10,12,15,11,14,16,17,18,23,25,34,35,36,26,29,27,28,30,31,32,33,37/E:(7,8)(10,11)(26,27,28)(34,35)/F:m/E:m/CRV:37.6/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOFFFSHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;;;;d5;s1d6;s7s10;s5d8;s2d11;s6;s3d7;s4d14;s8;s12;;;s19;s20;s19s20;s13;s17;s9d17;s14s23;s23;s15s18;d18;;;s21s22;s25;s25;s25;s16s28d31d32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s20;s20;s21;s21;s22;s22;s24;s24;s24;s27;s28;s29;/rC:3.2463,-5.8901,0;-.0015,-4.0129,0;-.0015,-3.0077,0;4.1116,-6.3914,0;-.8675,.4975,0;4.1145,-4.3914,0;1.7335,-3.0077,0;.8675,.4975,0;-.8675,1.5027,0;3.2478,-4.8901,0;1.7335,-4.0129,0;;.866,-4.5104,0;4.9798,-4.8926,0;.866,-2.5,0;4.9784,-5.8926,0;.8675,1.5027,0;0,-1,0;7.5772,-5.3964,0;6.7133,-3.8951,0;8.4439,-4.8976,0;7.5801,-3.3964,0;6.7119,-4.8951,0;.866,-5.5104,0;1.735,2.0001,0;0,2.0104,0;5.8466,-4.3939,0;6.7104,-5.8951,0;.866,-1.5,0;-.866,-1.5,0;6.4854,-7.1608,0;5.1998,-7.159,0;8.4454,-3.8976,0;1.2376,2.8676,0;2.2324,1.1326,0;2.6025,2.4976,0;5.8437,-6.3939,0;2.813,-6.1395,0;-.4341,-4.2635,0;-.4352,-2.759,0;4.1109,-6.8914,0;-1.3001,.2469,0;4.1153,-3.8914,0;2.1673,-2.759,0;1.3001,.2469,0;-1.3012,1.7514,0;7.898,-5.7799,0;7.2552,-5.7789,0;6.2208,-3.9812,0;6.543,-3.425,0;8.9365,-4.8115,0;8.6143,-5.3677,0;7.2593,-3.0129,0;7.902,-3.0138,0;.366,-5.5104,0;1.366,-5.5104,0;.866,-6.0104,0;5.8473,-3.8939,0;7.1431,-6.1458,0;1.299,-1.25,0;

Duplicates CHEMBL5197196

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197196.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197196.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197196.sdf

Formula	C₂₅H₂₃F₃N₄O₄S
MW	532.54
InChIKey	OCUIXPHFINGXHS-SREBMQDQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	37
Number_Rings	5
Number_Bonds	64
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	3.63
logP	6.1592
PSA	117.8
MR	137.223
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-224.52319
PM7_Total_Energy_ev	-6881.09936
PM7_Electronic_Energy_ev	-56948.11734
PM7_Dipole_Debye	6.5108
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.144
PM7_LUMO_Energy_ev	-1.591
PM7_COSMO_Area_square_ang	487.31
PM7_COSMO_Volue_cubic_ang	567.93
PM7_Electron_Affinity_ev	1.591
PM7_Ionization_Energy_ev	9.144
PM7_Energy_Gap_ev	7.553
PM7_Global_Hardness_ev	3.7765
PM7_Global_Softness_ev	0.26479544551833706
PM7_Chemical_Potential_ev	-5.3675
PM7_Electronigativity_ev	5.3675
PM7_Back_Donation_Energy_ev	-0.944125
PM7_Electrophilicity_ev	3.814385840063551
OPENEYE_Name	~{N}-[3-(1,1-dioxospiro[2,4-dihydro-1$l^{6},2,4-benzothiadiazine-3,4'-tetrahydropyran]-6-yl)-4-methyl-phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
SMILES	c1cc2c(cc1c3cc(ccc3C)NC(=O)c4ccnc(c4)C(F)(F)F)NC5(CCOCC5)NS2(=O)=O
Canonical_SMILES	Cc1ccc(cc1c1ccc2c(c1)NC1(NS2(=O)=O)CCOCC1)NC(=O)c1ccnc(c1)C(F)(F)F
InChI	1/C25H23F3N4O4S/c1-15-2-4-18(30-23(33)17-6-9-29-22(13-17)25(26,27)28)14-19(15)16-3-5-21-20(12-16)31-24(32-37(21,34)35)7-10-36-11-8-24/h2-6,9,12-14,31-32H,7-8,10-11H2,1H3,(H,30,33)/f/h30H
InChI_3D	1S/C25H23F3N4O4S/c1-15-2-4-18(30-23(33)17-6-9-29-22(13-17)25(26,27)28)14-19(15)16-3-5-21-20(12-16)31-24(32-37(21,34)35)7-10-36-11-8-24/h2-6,9,12-14,31-32H,7-8,10-11H2,1H3,(H,30,33)
AuxInfo	1/1/N:24,2,1,3,4,5,19,20,9,21,22,6,8,7,13,10,12,15,11,14,16,17,18,23,25,34,35,36,26,29,27,28,30,31,32,33,37/E:(7,8)(10,11)(26,27,28)(34,35)/F:m/E:m/CRV:37.6/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOFFFSHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;;;;d5;s1d6;s7s10;s5d8;s2d11;s6;s3d7;s4d14;s8;s12;;;s19;s20;s19s20;s13;s17;s9d17;s14s23;s23;s15s18;d18;;;s21s22;s25;s25;s25;s16s28d31d32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s20;s20;s21;s21;s22;s22;s24;s24;s24;s27;s28;s29;/rC:3.2463,-5.8901,0;-.0015,-4.0129,0;-.0015,-3.0077,0;4.1116,-6.3914,0;-.8675,.4975,0;4.1145,-4.3914,0;1.7335,-3.0077,0;.8675,.4975,0;-.8675,1.5027,0;3.2478,-4.8901,0;1.7335,-4.0129,0;;.866,-4.5104,0;4.9798,-4.8926,0;.866,-2.5,0;4.9784,-5.8926,0;.8675,1.5027,0;0,-1,0;7.5772,-5.3964,0;6.7133,-3.8951,0;8.4439,-4.8976,0;7.5801,-3.3964,0;6.7119,-4.8951,0;.866,-5.5104,0;1.735,2.0001,0;0,2.0104,0;5.8466,-4.3939,0;6.7104,-5.8951,0;.866,-1.5,0;-.866,-1.5,0;6.4854,-7.1608,0;5.1998,-7.159,0;8.4454,-3.8976,0;1.2376,2.8676,0;2.2324,1.1326,0;2.6025,2.4976,0;5.8437,-6.3939,0;2.813,-6.1395,0;-.4341,-4.2635,0;-.4352,-2.759,0;4.1109,-6.8914,0;-1.3001,.2469,0;4.1153,-3.8914,0;2.1673,-2.759,0;1.3001,.2469,0;-1.3012,1.7514,0;7.898,-5.7799,0;7.2552,-5.7789,0;6.2208,-3.9812,0;6.543,-3.425,0;8.9365,-4.8115,0;8.6143,-5.3677,0;7.2593,-3.0129,0;7.902,-3.0138,0;.366,-5.5104,0;1.366,-5.5104,0;.866,-6.0104,0;5.8473,-3.8939,0;7.1431,-6.1458,0;1.299,-1.25,0;
Duplicates	CHEMBL5197196
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197196.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197196.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197196.sdf