CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197265_p7 (2540126)

Formula C₂₄H₂₂F₃N₆O₃S₂

MW 563.6

InChIKey VTXWTYCPNBXZFU-SNPOTMGONA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 60

Number_Heavy_Atoms 38

Number_Rings 4

Number_Bonds 63

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 3.41

logP 4.8449

PSA 178.2

MR 138.421

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 15.37331

PM7_Total_Energy_ev -6990.65025

PM7_Electronic_Energy_ev -65129.23278

PM7_Dipole_Debye 31.73575

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.227

PM7_LUMO_Energy_ev -3.737

PM7_COSMO_Area_square_ang 465.32

PM7_COSMO_Volue_cubic_ang 610.55

PM7_Electron_Affinity_ev 3.737

PM7_Ionization_Energy_ev 11.227

PM7_Energy_Gap_ev 7.49

PM7_Global_Hardness_ev 3.745

PM7_Global_Softness_ev 0.26702269692923897

PM7_Chemical_Potential_ev -7.482

PM7_Electronigativity_ev 7.482

PM7_Back_Donation_Energy_ev -0.93625

PM7_Electrophilicity_ev 7.474008544726302

OPENEYE_Name 3-[5-(2-acetamidopyrimidin-4-yl)-4-[3-[(2,5-difluorophenyl)sulfonylamino]-2-fluoro-phenyl]thiazol-2-yl]propylammonium

SMILES c1cc(c(c(c1)NS(=O)(=O)c2cc(ccc2F)F)F)c3c(sc(n3)CCC[NH3+])c4ccnc(n4)NC(=O)C

Canonical_SMILES [NH3+]CCCc1nc(c(s1)c1ccnc(n1)NC(=O)C)c1cccc(c1F)NS(=O)(=O)c1cc(F)ccc1F

InChI 1/C24H21F3N6O3S2/c1-13(34)30-24-29-11-9-18(31-24)23-22(32-20(37-23)6-3-10-28)15-4-2-5-17(21(15)27)33-38(35,36)19-12-14(25)7-8-16(19)26/h2,4-5,7-9,11-12,33H,3,6,10,28H2,1H3,(H,29,30,31,34)/p+1/fC24H22F3N6O3S2/h28,30H/q+1

InChI_3D 1S/C24H21F3N6O3S2/c1-13(34)30-24-29-11-9-18(31-24)23-22(32-20(37-23)6-3-10-28)15-4-2-5-17(21(15)27)33-38(35,36)19-12-14(25)7-8-16(19)26/h2,4-5,7-9,11-12,33H,3,6,10,28H2,1H3,(H,29,30,31,34)/p+1

AuxInfo 1/1/N:21,1,23,2,3,22,4,5,6,24,8,7,20,11,9,12,10,15,14,18,13,16,17,19,34,35,36,28,25,30,27,26,29,31,32,33,37,38/E:(35,36)/F:m/E:m/CRV:38.6/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NNOOOFFFSSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;;d6;s2;d3;s4d7;s5;d9s10;s7d12;s6;s9;s15d16;;;;s20;s18;s22;s23;s8d19;s16d18;d15s19;s24;s10;s19s20;d20;;;s11;s12;s13;s17s18;s14s29d32d33;s1;s2;s3;s4;s5;s6;s7;s8;s21;s21;s21;s22;s22;s23;s23;s24;s24;s28;s28;s29;s30;s28;/rC:4.4966,-.2444,0;3.546,-.5551,0;5.2448,-.9079,0;10.1543,-1.7849,0;9.9567,-2.7652,0;;8.4544,-1.4371,0;0,1.0051,0;3.3416,-1.5393,0;5.0404,-1.8921,0;9.408,-1.1192,0;9.0031,-3.0831,0;4.0878,-2.2128,0;8.2471,-2.4207,0;.8674,-.4976,0;1.6782,-2.0829,0;.8674,-1.4976,0;.3675,-3.0381,0;1.7348,1.0051,0;2.6052,2.5026,0;3.4726,3.0001,0;-.2189,-3.8481,0;-.8053,-4.6582,0;-1.3917,-5.4682,0;.8674,1.5126,0;1.3691,-3.0354,0;1.7348,0,0;-1.9781,-6.2782,0;6.3498,-3.0532,0;2.6023,1.5026,0;1.7406,3.0051,0;7.6147,-3.6856,0;6.9822,-1.7882,0;9.6099,-.1398,0;8.8055,-4.0634,0;3.8844,-3.1919,0;.0564,-2.0831,0;7.2984,-2.7369,0;4.5983,.2451,0;3.1734,-.2217,0;5.7194,-.7505,0;10.6287,-1.6268,0;10.3313,-3.0964,0;-.4327,-.2506,0;8.0813,-1.1043,0;-.4337,1.2538,0;3.2239,3.4338,0;3.7214,2.5664,0;3.9064,3.2488,0;.1861,-4.1413,0;-.6239,-3.5549,0;-.4003,-4.9514,0;-1.2103,-4.365,0;-.9867,-5.7614,0;-1.7967,-5.175,0;-1.5731,-6.5714,0;-2.3831,-5.985,0;6.2495,-3.543,0;3.0346,1.2513,0;-2.2713,-6.6832,0;

Duplicates CHEMBL5197265_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197265_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197265_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197265_p7.sdf

Formula	C₂₄H₂₂F₃N₆O₃S₂
MW	563.6
InChIKey	VTXWTYCPNBXZFU-SNPOTMGONA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	60
Number_Heavy_Atoms	38
Number_Rings	4
Number_Bonds	63
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	3.41
logP	4.8449
PSA	178.2
MR	138.421
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	15.37331
PM7_Total_Energy_ev	-6990.65025
PM7_Electronic_Energy_ev	-65129.23278
PM7_Dipole_Debye	31.73575
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.227
PM7_LUMO_Energy_ev	-3.737
PM7_COSMO_Area_square_ang	465.32
PM7_COSMO_Volue_cubic_ang	610.55
PM7_Electron_Affinity_ev	3.737
PM7_Ionization_Energy_ev	11.227
PM7_Energy_Gap_ev	7.49
PM7_Global_Hardness_ev	3.745
PM7_Global_Softness_ev	0.26702269692923897
PM7_Chemical_Potential_ev	-7.482
PM7_Electronigativity_ev	7.482
PM7_Back_Donation_Energy_ev	-0.93625
PM7_Electrophilicity_ev	7.474008544726302
OPENEYE_Name	3-[5-(2-acetamidopyrimidin-4-yl)-4-[3-[(2,5-difluorophenyl)sulfonylamino]-2-fluoro-phenyl]thiazol-2-yl]propylammonium
SMILES	c1cc(c(c(c1)NS(=O)(=O)c2cc(ccc2F)F)F)c3c(sc(n3)CCC[NH3+])c4ccnc(n4)NC(=O)C
Canonical_SMILES	[NH3+]CCCc1nc(c(s1)c1ccnc(n1)NC(=O)C)c1cccc(c1F)NS(=O)(=O)c1cc(F)ccc1F
InChI	1/C24H21F3N6O3S2/c1-13(34)30-24-29-11-9-18(31-24)23-22(32-20(37-23)6-3-10-28)15-4-2-5-17(21(15)27)33-38(35,36)19-12-14(25)7-8-16(19)26/h2,4-5,7-9,11-12,33H,3,6,10,28H2,1H3,(H,29,30,31,34)/p+1/fC24H22F3N6O3S2/h28,30H/q+1
InChI_3D	1S/C24H21F3N6O3S2/c1-13(34)30-24-29-11-9-18(31-24)23-22(32-20(37-23)6-3-10-28)15-4-2-5-17(21(15)27)33-38(35,36)19-12-14(25)7-8-16(19)26/h2,4-5,7-9,11-12,33H,3,6,10,28H2,1H3,(H,29,30,31,34)/p+1
AuxInfo	1/1/N:21,1,23,2,3,22,4,5,6,24,8,7,20,11,9,12,10,15,14,18,13,16,17,19,34,35,36,28,25,30,27,26,29,31,32,33,37,38/E:(35,36)/F:m/E:m/CRV:38.6/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NNOOOFFFSSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;;d6;s2;d3;s4d7;s5;d9s10;s7d12;s6;s9;s15d16;;;;s20;s18;s22;s23;s8d19;s16d18;d15s19;s24;s10;s19s20;d20;;;s11;s12;s13;s17s18;s14s29d32d33;s1;s2;s3;s4;s5;s6;s7;s8;s21;s21;s21;s22;s22;s23;s23;s24;s24;s28;s28;s29;s30;s28;/rC:4.4966,-.2444,0;3.546,-.5551,0;5.2448,-.9079,0;10.1543,-1.7849,0;9.9567,-2.7652,0;;8.4544,-1.4371,0;0,1.0051,0;3.3416,-1.5393,0;5.0404,-1.8921,0;9.408,-1.1192,0;9.0031,-3.0831,0;4.0878,-2.2128,0;8.2471,-2.4207,0;.8674,-.4976,0;1.6782,-2.0829,0;.8674,-1.4976,0;.3675,-3.0381,0;1.7348,1.0051,0;2.6052,2.5026,0;3.4726,3.0001,0;-.2189,-3.8481,0;-.8053,-4.6582,0;-1.3917,-5.4682,0;.8674,1.5126,0;1.3691,-3.0354,0;1.7348,0,0;-1.9781,-6.2782,0;6.3498,-3.0532,0;2.6023,1.5026,0;1.7406,3.0051,0;7.6147,-3.6856,0;6.9822,-1.7882,0;9.6099,-.1398,0;8.8055,-4.0634,0;3.8844,-3.1919,0;.0564,-2.0831,0;7.2984,-2.7369,0;4.5983,.2451,0;3.1734,-.2217,0;5.7194,-.7505,0;10.6287,-1.6268,0;10.3313,-3.0964,0;-.4327,-.2506,0;8.0813,-1.1043,0;-.4337,1.2538,0;3.2239,3.4338,0;3.7214,2.5664,0;3.9064,3.2488,0;.1861,-4.1413,0;-.6239,-3.5549,0;-.4003,-4.9514,0;-1.2103,-4.365,0;-.9867,-5.7614,0;-1.7967,-5.175,0;-1.5731,-6.5714,0;-2.3831,-5.985,0;6.2495,-3.543,0;3.0346,1.2513,0;-2.2713,-6.6832,0;
Duplicates	CHEMBL5197265_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197265_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197265_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197265_p7.sdf