CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194877_m1_p0 (2537526)

Formula C₂₄H₂₇F₃N₂O₄S

MW 496.55

InChIKey HDTYGRLRLJBAKS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 34

Number_Rings 3

Number_Bonds 63

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.53

logP 4.8491

PSA 75.3

MR 131.183

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -237.91316

PM7_Total_Energy_ev -6438.74914

PM7_Electronic_Energy_ev -52909.15021

PM7_Dipole_Debye 7.92206

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.974

PM7_LUMO_Energy_ev -1.372

PM7_COSMO_Area_square_ang 475.84

PM7_COSMO_Volue_cubic_ang 568.34

PM7_Electron_Affinity_ev 1.372

PM7_Ionization_Energy_ev 8.974

PM7_Energy_Gap_ev 7.602

PM7_Global_Hardness_ev 3.801

PM7_Global_Softness_ev 0.26308866087871613

PM7_Chemical_Potential_ev -5.173

PM7_Electronigativity_ev 5.173

PM7_Back_Donation_Energy_ev -0.95025

PM7_Electrophilicity_ev 3.5201169429097607

OPENEYE_Name 1-[4-[(~{E})-3,3,3-trifluoro-1-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]sulfonyl-prop-1-enyl]phenyl]ethanone

SMILES c1cc(ccc1C(=CC(F)(F)F)S(=O)(=O)c2ccc(cc2)OCCN3CCN(CC3)C)C(=O)C

Canonical_SMILES CN1CCN(CC1)CCOc1ccc(cc1)S(=O)(=O)/C(=C/C(F)(F)F)/c1ccc(cc1)C(=O)C

InChI 1/C24H27F3N2O4S/c1-18(30)19-3-5-20(6-4-19)23(17-24(25,26)27)34(31,32)22-9-7-21(8-10-22)33-16-15-29-13-11-28(2)12-14-29/h3-10,17H,11-16H2,1-2H3

InChI_3D 1S/C24H27F3N2O4S/c1-18(30)19-3-5-20(6-4-19)23(17-24(25,26)27)34(31,32)22-9-7-21(8-10-22)33-16-15-29-13-11-28(2)12-14-29/h3-10,17H,11-16H2,1-2H3/b23-17+

AuxInfo 1/0/N:20,21,3,4,1,2,5,6,7,8,16,17,18,19,22,23,13,15,10,9,11,12,14,24,31,32,33,25,26,27,28,29,30,34/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(25,26,27)(31,32)/CRV:34.6/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOFFFSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;s1d2;s3d4;s5d6;s7d8;;s9w13;s10;;;s16;s17;s15;;;s22;s13;s16s17s21;s18s19s22;d15;;;s11s23;s24;s24;s24;s12s14d28d29;s1;s2;s3;s4;s5;s6;s7;s8;s13;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;/rC:7.5867,6.6453,0;6.7192,5.1428,0;8.4572,6.1427,0;7.5897,4.6402,0;1.7305,6.0126,0;2.598,4.5101,0;2.6011,6.5152,0;3.4686,5.0127,0;6.7221,6.1428,0;8.4631,5.1376,0;1.7334,5.0126,0;3.4745,6.0178,0;5.2065,8.0178,0;5.2065,7.0178,0;9.3292,4.6376,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;10.1952,5.1376,0;.8674,-1.4976,0;.8674,2.5126,0;.8674,3.5126,0;4.3405,8.5178,0;.8674,-.4976,0;.8674,1.5126,0;9.3292,3.6376,0;3.8405,7.3838,0;4.8405,5.6518,0;.8674,4.5126,0;3.8405,7.6518,0;4.8405,9.3838,0;3.4745,9.0178,0;4.3405,6.5178,0;7.586,7.1453,0;6.2858,4.8934,0;8.8895,6.394,0;7.5882,4.1402,0;1.2971,6.262,0;2.5973,4.0101,0;2.5996,7.0152,0;3.9008,4.7614,0;5.6395,8.2678,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;9.9452,5.5706,0;10.4452,4.7046,0;10.6282,5.3876,0;1.3674,-1.4976,0;.8674,-1.9976,0;.3674,-1.4976,0;1.3674,2.5126,0;.3674,2.5126,0;.3674,3.5126,0;1.3674,3.5126,0;

Duplicates CHEMBL5194877_m1_p0;CHEMBL5222126_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194877_m1_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194877_m1_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194877_m1_p0.sdf

Formula	C₂₄H₂₇F₃N₂O₄S
MW	496.55
InChIKey	HDTYGRLRLJBAKS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	34
Number_Rings	3
Number_Bonds	63
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.53
logP	4.8491
PSA	75.3
MR	131.183
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-237.91316
PM7_Total_Energy_ev	-6438.74914
PM7_Electronic_Energy_ev	-52909.15021
PM7_Dipole_Debye	7.92206
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.974
PM7_LUMO_Energy_ev	-1.372
PM7_COSMO_Area_square_ang	475.84
PM7_COSMO_Volue_cubic_ang	568.34
PM7_Electron_Affinity_ev	1.372
PM7_Ionization_Energy_ev	8.974
PM7_Energy_Gap_ev	7.602
PM7_Global_Hardness_ev	3.801
PM7_Global_Softness_ev	0.26308866087871613
PM7_Chemical_Potential_ev	-5.173
PM7_Electronigativity_ev	5.173
PM7_Back_Donation_Energy_ev	-0.95025
PM7_Electrophilicity_ev	3.5201169429097607
OPENEYE_Name	1-[4-[(~{E})-3,3,3-trifluoro-1-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]sulfonyl-prop-1-enyl]phenyl]ethanone
SMILES	c1cc(ccc1C(=CC(F)(F)F)S(=O)(=O)c2ccc(cc2)OCCN3CCN(CC3)C)C(=O)C
Canonical_SMILES	CN1CCN(CC1)CCOc1ccc(cc1)S(=O)(=O)/C(=C/C(F)(F)F)/c1ccc(cc1)C(=O)C
InChI	1/C24H27F3N2O4S/c1-18(30)19-3-5-20(6-4-19)23(17-24(25,26)27)34(31,32)22-9-7-21(8-10-22)33-16-15-29-13-11-28(2)12-14-29/h3-10,17H,11-16H2,1-2H3
InChI_3D	1S/C24H27F3N2O4S/c1-18(30)19-3-5-20(6-4-19)23(17-24(25,26)27)34(31,32)22-9-7-21(8-10-22)33-16-15-29-13-11-28(2)12-14-29/h3-10,17H,11-16H2,1-2H3/b23-17+
AuxInfo	1/0/N:20,21,3,4,1,2,5,6,7,8,16,17,18,19,22,23,13,15,10,9,11,12,14,24,31,32,33,25,26,27,28,29,30,34/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(25,26,27)(31,32)/CRV:34.6/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOFFFSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;s1d2;s3d4;s5d6;s7d8;;s9w13;s10;;;s16;s17;s15;;;s22;s13;s16s17s21;s18s19s22;d15;;;s11s23;s24;s24;s24;s12s14d28d29;s1;s2;s3;s4;s5;s6;s7;s8;s13;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;/rC:7.5867,6.6453,0;6.7192,5.1428,0;8.4572,6.1427,0;7.5897,4.6402,0;1.7305,6.0126,0;2.598,4.5101,0;2.6011,6.5152,0;3.4686,5.0127,0;6.7221,6.1428,0;8.4631,5.1376,0;1.7334,5.0126,0;3.4745,6.0178,0;5.2065,8.0178,0;5.2065,7.0178,0;9.3292,4.6376,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;10.1952,5.1376,0;.8674,-1.4976,0;.8674,2.5126,0;.8674,3.5126,0;4.3405,8.5178,0;.8674,-.4976,0;.8674,1.5126,0;9.3292,3.6376,0;3.8405,7.3838,0;4.8405,5.6518,0;.8674,4.5126,0;3.8405,7.6518,0;4.8405,9.3838,0;3.4745,9.0178,0;4.3405,6.5178,0;7.586,7.1453,0;6.2858,4.8934,0;8.8895,6.394,0;7.5882,4.1402,0;1.2971,6.262,0;2.5973,4.0101,0;2.5996,7.0152,0;3.9008,4.7614,0;5.6395,8.2678,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;9.9452,5.5706,0;10.4452,4.7046,0;10.6282,5.3876,0;1.3674,-1.4976,0;.8674,-1.9976,0;.3674,-1.4976,0;1.3674,2.5126,0;.3674,2.5126,0;.3674,3.5126,0;1.3674,3.5126,0;
Duplicates	CHEMBL5194877_m1_p0;CHEMBL5222126_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194877_m1_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194877_m1_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194877_m1_p0.sdf