CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196717 (2539533)

Formula C₂₄H₂₆F₃NO₄S

MW 481.53

InChIKey JBTXZLVSFCNFLT-XYULLFFJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 62

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.99

logP 5.4421

PSA 103.87

MR 118.787

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -308.4408

PM7_Total_Energy_ev -6241.80614

PM7_Electronic_Energy_ev -53610.54095

PM7_Dipole_Debye 4.28896

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.293

PM7_LUMO_Energy_ev -0.839

PM7_COSMO_Area_square_ang 427.17

PM7_COSMO_Volue_cubic_ang 555.65

PM7_Electron_Affinity_ev 0.839

PM7_Ionization_Energy_ev 9.293

PM7_Energy_Gap_ev 8.454

PM7_Global_Hardness_ev 4.227

PM7_Global_Softness_ev 0.2365744026496333

PM7_Chemical_Potential_ev -5.066

PM7_Electronigativity_ev 5.066

PM7_Back_Donation_Energy_ev -1.05675

PM7_Electrophilicity_ev 3.0357648450437664

OPENEYE_Name 4-[[[2-[[3-(trifluoromethyl)phenyl]methyl]-5,7-dihydro-4~{H}-thieno[2,3-c]pyran-3-carbonyl]amino]methyl]cyclohexanecarboxylic acid

SMILES c1cc(cc(c1)C(F)(F)F)Cc2c(c3c(s2)COCC3)C(=O)NCC4CCC(CC4)C(=O)O

Canonical_SMILES OC(=O)[C@@H]1CC[C@H](CC1)CNC(=O)c1c(Cc2cccc(c2)C(F)(F)F)sc2c1CCOC2

InChI 1/C24H26F3NO4S/c25-24(26,27)17-3-1-2-15(10-17)11-19-21(18-8-9-32-13-20(18)33-19)22(29)28-12-14-4-6-16(7-5-14)23(30)31/h1-3,10,14,16H,4-9,11-13H2,(H,28,29)(H,30,31)/f/h28,30H

InChI_3D 1S/C24H26F3NO4S/c25-24(26,27)17-3-1-2-15(10-17)11-19-21(18-8-9-32-13-20(18)33-19)22(29)28-12-14-4-6-16(7-5-14)23(30)31/h1-3,10,14,16H,4-9,11-13H2,(H,28,29)(H,30,31)/t14-,16-

AuxInfo 1/1/N:1,2,3,17,18,15,16,13,19,4,22,23,14,21,7,20,8,6,10,9,5,11,12,24,30,31,32,25,26,27,29,28,33/E:(4,5)(6,7)(25,26,27)(30,31)/F:1,2,3,17,18,15,16,13,19,4,22,23,14,21,7,20,8,6,10,9,5,11,12,24,30,31,32,25,26,29,27,28,33/E:(4,5)(6,7)(25,26,27)/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCNOOOOFFFSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s5;s2d4;d3s4;d6;d5;s5;;s6;s9;;;s15;s16;s13;s12s15s16;s17s18;s7s10;s21;s8;s11s23;d11;d12;s14s19;s12;s24;s24;s24;s9s10;s1;s2;s3;s4;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s22;s23;s23;s25;s29;/rC:6.787,.3663,0;5.787,.3619,0;7.291,-.5035,0;5.7897,-1.3733,0;2.6938,.311,0;1.736,0,0;5.2858,-.5035,0;6.7948,-1.3777,0;1.736,-1.0071,0;3.2858,-.5036,0;3.0028,1.262,0;5.4364,7.3453,0;.868,.5079,0;.868,-1.5037,0;4.9265,4.6831,0;4.01,6.1563,0;4.073,4.1522,0;3.1565,5.6254,0;;4.8907,5.6825,0;3.1836,4.6206,0;4.2858,-.5035,0;2.6428,2.9563,0;7.2962,-2.2429,0;2.3337,2.0052,0;3.981,1.4699,0;6.4152,7.5503,0;0,-1.0058,0;4.7695,8.0904,0;8.1614,-1.7416,0;6.4309,-2.7442,0;7.7975,-3.1082,0;2.6938,-1.3184,0;7.0358,.8,0;5.5364,.7945,0;7.791,-.5013,0;5.5391,-1.8059,0;.5459,.8903,0;1.1901,.8903,0;1.1887,-1.8873,0;.5468,-1.8869,0;5.4156,4.7871,0;5.1133,4.2193,0;3.6766,6.5289,0;4.3194,6.5491,0;4.4075,3.7806,0;3.7659,3.7576,0;2.6668,5.5243,0;2.971,6.0897,0;-.4922,-.0878,0;-.1728,.4692,0;5.3857,5.6124,0;2.6888,4.6921,0;4.2858,-1.0035,0;4.2858,-.0035,0;3.1183,2.8017,0;2.1673,3.1108,0;1.8447,1.9013,0;4.9254,8.5655,0;

Duplicates CHEMBL5196717

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196717.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196717.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196717.sdf

Formula	C₂₄H₂₆F₃NO₄S
MW	481.53
InChIKey	JBTXZLVSFCNFLT-XYULLFFJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	62
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.99
logP	5.4421
PSA	103.87
MR	118.787
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-308.4408
PM7_Total_Energy_ev	-6241.80614
PM7_Electronic_Energy_ev	-53610.54095
PM7_Dipole_Debye	4.28896
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.293
PM7_LUMO_Energy_ev	-0.839
PM7_COSMO_Area_square_ang	427.17
PM7_COSMO_Volue_cubic_ang	555.65
PM7_Electron_Affinity_ev	0.839
PM7_Ionization_Energy_ev	9.293
PM7_Energy_Gap_ev	8.454
PM7_Global_Hardness_ev	4.227
PM7_Global_Softness_ev	0.2365744026496333
PM7_Chemical_Potential_ev	-5.066
PM7_Electronigativity_ev	5.066
PM7_Back_Donation_Energy_ev	-1.05675
PM7_Electrophilicity_ev	3.0357648450437664
OPENEYE_Name	4-[[[2-[[3-(trifluoromethyl)phenyl]methyl]-5,7-dihydro-4~{H}-thieno[2,3-c]pyran-3-carbonyl]amino]methyl]cyclohexanecarboxylic acid
SMILES	c1cc(cc(c1)C(F)(F)F)Cc2c(c3c(s2)COCC3)C(=O)NCC4CCC(CC4)C(=O)O
Canonical_SMILES	OC(=O)[C@@H]1CC[C@H](CC1)CNC(=O)c1c(Cc2cccc(c2)C(F)(F)F)sc2c1CCOC2
InChI	1/C24H26F3NO4S/c25-24(26,27)17-3-1-2-15(10-17)11-19-21(18-8-9-32-13-20(18)33-19)22(29)28-12-14-4-6-16(7-5-14)23(30)31/h1-3,10,14,16H,4-9,11-13H2,(H,28,29)(H,30,31)/f/h28,30H
InChI_3D	1S/C24H26F3NO4S/c25-24(26,27)17-3-1-2-15(10-17)11-19-21(18-8-9-32-13-20(18)33-19)22(29)28-12-14-4-6-16(7-5-14)23(30)31/h1-3,10,14,16H,4-9,11-13H2,(H,28,29)(H,30,31)/t14-,16-
AuxInfo	1/1/N:1,2,3,17,18,15,16,13,19,4,22,23,14,21,7,20,8,6,10,9,5,11,12,24,30,31,32,25,26,27,29,28,33/E:(4,5)(6,7)(25,26,27)(30,31)/F:1,2,3,17,18,15,16,13,19,4,22,23,14,21,7,20,8,6,10,9,5,11,12,24,30,31,32,25,26,29,27,28,33/E:(4,5)(6,7)(25,26,27)/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCNOOOOFFFSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s5;s2d4;d3s4;d6;d5;s5;;s6;s9;;;s15;s16;s13;s12s15s16;s17s18;s7s10;s21;s8;s11s23;d11;d12;s14s19;s12;s24;s24;s24;s9s10;s1;s2;s3;s4;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s22;s23;s23;s25;s29;/rC:6.787,.3663,0;5.787,.3619,0;7.291,-.5035,0;5.7897,-1.3733,0;2.6938,.311,0;1.736,0,0;5.2858,-.5035,0;6.7948,-1.3777,0;1.736,-1.0071,0;3.2858,-.5036,0;3.0028,1.262,0;5.4364,7.3453,0;.868,.5079,0;.868,-1.5037,0;4.9265,4.6831,0;4.01,6.1563,0;4.073,4.1522,0;3.1565,5.6254,0;;4.8907,5.6825,0;3.1836,4.6206,0;4.2858,-.5035,0;2.6428,2.9563,0;7.2962,-2.2429,0;2.3337,2.0052,0;3.981,1.4699,0;6.4152,7.5503,0;0,-1.0058,0;4.7695,8.0904,0;8.1614,-1.7416,0;6.4309,-2.7442,0;7.7975,-3.1082,0;2.6938,-1.3184,0;7.0358,.8,0;5.5364,.7945,0;7.791,-.5013,0;5.5391,-1.8059,0;.5459,.8903,0;1.1901,.8903,0;1.1887,-1.8873,0;.5468,-1.8869,0;5.4156,4.7871,0;5.1133,4.2193,0;3.6766,6.5289,0;4.3194,6.5491,0;4.4075,3.7806,0;3.7659,3.7576,0;2.6668,5.5243,0;2.971,6.0897,0;-.4922,-.0878,0;-.1728,.4692,0;5.3857,5.6124,0;2.6888,4.6921,0;4.2858,-1.0035,0;4.2858,-.0035,0;3.1183,2.8017,0;2.1673,3.1108,0;1.8447,1.9013,0;4.9254,8.5655,0;
Duplicates	CHEMBL5196717
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196717.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196717.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196717.sdf