CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189600 (2531690)

Formula C₂₀H₁₇F₃N₄O₄S

MW 466.44

InChIKey IITQWQARQWPWGV-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.89

logP 4.8839

PSA 113.78

MR 111.162

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -187.01505

PM7_Total_Energy_ev -6184.20238

PM7_Electronic_Energy_ev -44525.15747

PM7_Dipole_Debye 7.48951

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.652

PM7_LUMO_Energy_ev -1.716

PM7_COSMO_Area_square_ang 430.19

PM7_COSMO_Volue_cubic_ang 487.39

PM7_Electron_Affinity_ev 1.716

PM7_Ionization_Energy_ev 9.652

PM7_Energy_Gap_ev 7.936

PM7_Global_Hardness_ev 3.968

PM7_Global_Softness_ev 0.25201612903225806

PM7_Chemical_Potential_ev -5.684

PM7_Electronigativity_ev 5.684

PM7_Back_Donation_Energy_ev -0.992

PM7_Electrophilicity_ev 4.071050403225806

OPENEYE_Name 4-pyrrolidin-1-ylsulfonyl-~{N}-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]benzamide

SMILES c1cc(ccc1c2nnc(o2)NC(=O)c3ccc(cc3)S(=O)(=O)N4CCCC4)C(F)(F)F

Canonical_SMILES O=C(c1ccc(cc1)S(=O)(=O)N1CCCC1)Nc1nnc(o1)c1ccc(cc1)C(F)(F)F

InChI 1/C20H17F3N4O4S/c21-20(22,23)15-7-3-14(4-8-15)18-25-26-19(31-18)24-17(28)13-5-9-16(10-6-13)32(29,30)27-11-1-2-12-27/h3-10H,1-2,11-12H2,(H,24,26,28)/f/h24H

InChI_3D 1S/C20H17F3N4O4S/c21-20(22,23)15-7-3-14(4-8-15)18-25-26-19(31-18)24-17(28)13-5-9-16(10-6-13)32(29,30)27-11-1-2-12-27/h3-10H,1-2,11-12H2,(H,24,26,28)

AuxInfo 1/1/N:16,17,1,2,3,4,5,6,7,8,18,19,10,9,11,12,15,13,14,20,29,30,31,24,21,22,23,25,26,27,28,32/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(21,22,23)(29,30)/F:m/E:m/CRV:32.6/rA:49nCCCCCCCCCCCCCCCCCCCCNNNNOOOOFFFSHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9;;s10;;s16;s16;s17;s11;d13;d14s21;s18s19;s14s15;d15;;;s13s14;s20;s20;s20;s12s23d26d27;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s18;s19;s19;s24;/rC:1.1579,1.2862,0;1.6918,-.3647,0;-5.006,-.7238,0;-4.4705,.9265,0;2.1144,1.5955,0;2.6482,-.0554,0;-5.9621,-.4136,0;-5.4266,1.2367,0;.9515,.3077,0;-4.265,-.0522,0;2.8644,.9263,0;-6.1773,.5683,0;;-1.6198,0,0;-3.3139,-.3608,0;-9.3909,2.14,0;-9.7015,1.1878,0;-8.391,2.1362,0;-8.8933,.5963,0;3.8159,1.2339,0;-.3118,-.9518,0;-1.3133,-.9518,0;-8.0797,1.1855,0;-2.571,.3086,0;-3.1055,-1.3389,0;-7.4371,-.0743,0;-6.8199,1.8281,0;-.8125,.5908,0;3.5082,2.1854,0;4.1235,.2824,0;4.7673,1.5416,0;-7.1285,.8769,0;.7863,1.6207,0;1.5864,-.8534,0;-4.9011,-1.2127,0;-4.0986,1.2607,0;2.2176,2.0847,0;3.0183,-.3916,0;-6.3326,-.7494,0;-5.5294,1.7261,0;-9.8798,2.2449,0;-9.3373,2.6371,0;-9.9527,.7555,0;-10.1579,1.3921,0;-8.4424,2.6336,0;-7.902,2.2403,0;-8.5595,.224,0;-9.2289,.2257,0;-2.6751,.7977,0;

Duplicates CHEMBL5189600

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189600.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189600.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189600.sdf

Formula	C₂₀H₁₇F₃N₄O₄S
MW	466.44
InChIKey	IITQWQARQWPWGV-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.89
logP	4.8839
PSA	113.78
MR	111.162
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-187.01505
PM7_Total_Energy_ev	-6184.20238
PM7_Electronic_Energy_ev	-44525.15747
PM7_Dipole_Debye	7.48951
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.652
PM7_LUMO_Energy_ev	-1.716
PM7_COSMO_Area_square_ang	430.19
PM7_COSMO_Volue_cubic_ang	487.39
PM7_Electron_Affinity_ev	1.716
PM7_Ionization_Energy_ev	9.652
PM7_Energy_Gap_ev	7.936
PM7_Global_Hardness_ev	3.968
PM7_Global_Softness_ev	0.25201612903225806
PM7_Chemical_Potential_ev	-5.684
PM7_Electronigativity_ev	5.684
PM7_Back_Donation_Energy_ev	-0.992
PM7_Electrophilicity_ev	4.071050403225806
OPENEYE_Name	4-pyrrolidin-1-ylsulfonyl-~{N}-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]benzamide
SMILES	c1cc(ccc1c2nnc(o2)NC(=O)c3ccc(cc3)S(=O)(=O)N4CCCC4)C(F)(F)F
Canonical_SMILES	O=C(c1ccc(cc1)S(=O)(=O)N1CCCC1)Nc1nnc(o1)c1ccc(cc1)C(F)(F)F
InChI	1/C20H17F3N4O4S/c21-20(22,23)15-7-3-14(4-8-15)18-25-26-19(31-18)24-17(28)13-5-9-16(10-6-13)32(29,30)27-11-1-2-12-27/h3-10H,1-2,11-12H2,(H,24,26,28)/f/h24H
InChI_3D	1S/C20H17F3N4O4S/c21-20(22,23)15-7-3-14(4-8-15)18-25-26-19(31-18)24-17(28)13-5-9-16(10-6-13)32(29,30)27-11-1-2-12-27/h3-10H,1-2,11-12H2,(H,24,26,28)
AuxInfo	1/1/N:16,17,1,2,3,4,5,6,7,8,18,19,10,9,11,12,15,13,14,20,29,30,31,24,21,22,23,25,26,27,28,32/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(21,22,23)(29,30)/F:m/E:m/CRV:32.6/rA:49nCCCCCCCCCCCCCCCCCCCCNNNNOOOOFFFSHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9;;s10;;s16;s16;s17;s11;d13;d14s21;s18s19;s14s15;d15;;;s13s14;s20;s20;s20;s12s23d26d27;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s18;s19;s19;s24;/rC:1.1579,1.2862,0;1.6918,-.3647,0;-5.006,-.7238,0;-4.4705,.9265,0;2.1144,1.5955,0;2.6482,-.0554,0;-5.9621,-.4136,0;-5.4266,1.2367,0;.9515,.3077,0;-4.265,-.0522,0;2.8644,.9263,0;-6.1773,.5683,0;;-1.6198,0,0;-3.3139,-.3608,0;-9.3909,2.14,0;-9.7015,1.1878,0;-8.391,2.1362,0;-8.8933,.5963,0;3.8159,1.2339,0;-.3118,-.9518,0;-1.3133,-.9518,0;-8.0797,1.1855,0;-2.571,.3086,0;-3.1055,-1.3389,0;-7.4371,-.0743,0;-6.8199,1.8281,0;-.8125,.5908,0;3.5082,2.1854,0;4.1235,.2824,0;4.7673,1.5416,0;-7.1285,.8769,0;.7863,1.6207,0;1.5864,-.8534,0;-4.9011,-1.2127,0;-4.0986,1.2607,0;2.2176,2.0847,0;3.0183,-.3916,0;-6.3326,-.7494,0;-5.5294,1.7261,0;-9.8798,2.2449,0;-9.3373,2.6371,0;-9.9527,.7555,0;-10.1579,1.3921,0;-8.4424,2.6336,0;-7.902,2.2403,0;-8.5595,.224,0;-9.2289,.2257,0;-2.6751,.7977,0;
Duplicates	CHEMBL5189600
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189600.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189600.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189600.sdf