CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100367_s0 (391)

Formula C₂₄H₂₂F₃NO₅S

MW 493.5

InChIKey XEKXLTGSRAVVJK-SREBMQDQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.29

logP 4.9021

PSA 101.37

MR 123.288

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -295.62169

PM7_Total_Energy_ev -6481.64314

PM7_Electronic_Energy_ev -51057.04302

PM7_Dipole_Debye 3.44825

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.714

PM7_LUMO_Energy_ev -1.221

PM7_COSMO_Area_square_ang 463.06

PM7_COSMO_Volue_cubic_ang 540.4

PM7_Electron_Affinity_ev 1.221

PM7_Ionization_Energy_ev 8.714

PM7_Energy_Gap_ev 7.493

PM7_Global_Hardness_ev 3.7465

PM7_Global_Softness_ev 0.2669157880688643

PM7_Chemical_Potential_ev -4.9675

PM7_Electronigativity_ev 4.9675

PM7_Back_Donation_Energy_ev -0.936625

PM7_Electrophilicity_ev 3.293214500200187

OPENEYE_Name (3~{S})-1-[(~{E})-3-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-3-(trifluoromethyl)phenyl]prop-2-enoyl]piperidine-3-carboxylic acid

SMILES c1cc(c(cc1C=CC(=O)N2CCCC(C2)C(=O)O)C(F)(F)F)Sc3ccc4c(c3)OCCO4

Canonical_SMILES OC(=O)[C@H]1CCCN(C1)C(=O)/C=C/c1ccc(c(c1)C(F)(F)F)Sc1ccc2c(c1)OCCO2

InChI 1/C24H22F3NO5S/c25-24(26,27)18-12-15(4-8-22(29)28-9-1-2-16(14-28)23(30)31)3-7-21(18)34-17-5-6-19-20(13-17)33-11-10-32-19/h3-8,12-13,16H,1-2,9-11,14H2,(H,30,31)/f/h30H

InChI_3D 1S/C24H22F3NO5S/c25-24(26,27)18-12-15(4-8-22(29)28-9-1-2-16(14-28)23(30)31)3-7-21(18)34-17-5-6-19-20(13-17)33-11-10-32-19/h3-8,12-13,16H,1-2,9-11,14H2,(H,30,31)/b8-4+/t16-/m0/s1

AuxInfo 1/1/N:17,18,1,13,4,2,3,14,19,21,22,5,6,20,7,23,11,8,9,10,12,15,16,24,31,32,33,25,26,27,30,28,29,34/E:(25,26,27)(30,31)/F:17,18,1,13,4,2,3,14,19,21,22,5,6,20,7,23,11,8,9,10,12,15,16,24,31,32,33,25,26,30,27,28,29,34/E:(25,26,27)/rA:56cCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOFFFSHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s5;s2;s6d9;s4d6;s3d8;s7;w13;s14;;;s17;s17;;;s21;s16s18s20;s8;s15s19s20;d15;d16;s9s21;s10s22;s16;s24;s24;s24;s11s12;s1;s2;s3;s4;s5;s6;s13;s14;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s30;/rC:1.7291,6.0104,0;5.2138,9.7752,0;2.5997,6.513,0;5.2094,8.7697,0;2.5966,4.5079,0;3.4734,8.7671,0;1.7321,5.0104,0;3.4672,5.0105,0;4.3393,10.2717,0;3.4684,9.7687,0;4.3391,8.2656,0;3.4731,6.0156,0;.866,4.5104,0;.866,3.5104,0;0,3.0104,0;2.5912,.7997,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;3.4703,11.7765,0;2.5994,11.2735,0;.8675,.4975,0;4.3317,4.5079,0;0,2.0104,0;-.866,3.5104,0;3.2333,.0331,0;4.344,11.2745,0;2.6023,10.2686,0;2.9341,1.7391,0;4.8343,5.3725,0;3.8292,3.6434,0;5.1963,4.0054,0;4.3391,6.5156,0;1.2958,6.2598,0;5.6464,10.0258,0;2.5982,7.013,0;5.642,8.5191,0;2.5959,4.0079,0;3.0408,8.5163,0;.433,4.7604,0;1.299,3.2604,0;-1.0376,.0273,0;-1.36,.5838,0;.321,-.3833,0;-.321,-.3833,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;3.7911,12.16,0;3.1486,12.1592,0;2.4279,11.7432,0;2.1071,11.1857,0;1.0376,.0273,0;3.4266,1.8254,0;

Duplicates CHEMBL100367_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100367_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100367_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100367_s0.sdf

Formula	C₂₄H₂₂F₃NO₅S
MW	493.5
InChIKey	XEKXLTGSRAVVJK-SREBMQDQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.29
logP	4.9021
PSA	101.37
MR	123.288
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-295.62169
PM7_Total_Energy_ev	-6481.64314
PM7_Electronic_Energy_ev	-51057.04302
PM7_Dipole_Debye	3.44825
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.714
PM7_LUMO_Energy_ev	-1.221
PM7_COSMO_Area_square_ang	463.06
PM7_COSMO_Volue_cubic_ang	540.4
PM7_Electron_Affinity_ev	1.221
PM7_Ionization_Energy_ev	8.714
PM7_Energy_Gap_ev	7.493
PM7_Global_Hardness_ev	3.7465
PM7_Global_Softness_ev	0.2669157880688643
PM7_Chemical_Potential_ev	-4.9675
PM7_Electronigativity_ev	4.9675
PM7_Back_Donation_Energy_ev	-0.936625
PM7_Electrophilicity_ev	3.293214500200187
OPENEYE_Name	(3~{S})-1-[(~{E})-3-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-3-(trifluoromethyl)phenyl]prop-2-enoyl]piperidine-3-carboxylic acid
SMILES	c1cc(c(cc1C=CC(=O)N2CCCC(C2)C(=O)O)C(F)(F)F)Sc3ccc4c(c3)OCCO4
Canonical_SMILES	OC(=O)[C@H]1CCCN(C1)C(=O)/C=C/c1ccc(c(c1)C(F)(F)F)Sc1ccc2c(c1)OCCO2
InChI	1/C24H22F3NO5S/c25-24(26,27)18-12-15(4-8-22(29)28-9-1-2-16(14-28)23(30)31)3-7-21(18)34-17-5-6-19-20(13-17)33-11-10-32-19/h3-8,12-13,16H,1-2,9-11,14H2,(H,30,31)/f/h30H
InChI_3D	1S/C24H22F3NO5S/c25-24(26,27)18-12-15(4-8-22(29)28-9-1-2-16(14-28)23(30)31)3-7-21(18)34-17-5-6-19-20(13-17)33-11-10-32-19/h3-8,12-13,16H,1-2,9-11,14H2,(H,30,31)/b8-4+/t16-/m0/s1
AuxInfo	1/1/N:17,18,1,13,4,2,3,14,19,21,22,5,6,20,7,23,11,8,9,10,12,15,16,24,31,32,33,25,26,27,30,28,29,34/E:(25,26,27)(30,31)/F:17,18,1,13,4,2,3,14,19,21,22,5,6,20,7,23,11,8,9,10,12,15,16,24,31,32,33,25,26,30,27,28,29,34/E:(25,26,27)/rA:56cCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOFFFSHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s5;s2;s6d9;s4d6;s3d8;s7;w13;s14;;;s17;s17;;;s21;s16s18s20;s8;s15s19s20;d15;d16;s9s21;s10s22;s16;s24;s24;s24;s11s12;s1;s2;s3;s4;s5;s6;s13;s14;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s30;/rC:1.7291,6.0104,0;5.2138,9.7752,0;2.5997,6.513,0;5.2094,8.7697,0;2.5966,4.5079,0;3.4734,8.7671,0;1.7321,5.0104,0;3.4672,5.0105,0;4.3393,10.2717,0;3.4684,9.7687,0;4.3391,8.2656,0;3.4731,6.0156,0;.866,4.5104,0;.866,3.5104,0;0,3.0104,0;2.5912,.7997,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;3.4703,11.7765,0;2.5994,11.2735,0;.8675,.4975,0;4.3317,4.5079,0;0,2.0104,0;-.866,3.5104,0;3.2333,.0331,0;4.344,11.2745,0;2.6023,10.2686,0;2.9341,1.7391,0;4.8343,5.3725,0;3.8292,3.6434,0;5.1963,4.0054,0;4.3391,6.5156,0;1.2958,6.2598,0;5.6464,10.0258,0;2.5982,7.013,0;5.642,8.5191,0;2.5959,4.0079,0;3.0408,8.5163,0;.433,4.7604,0;1.299,3.2604,0;-1.0376,.0273,0;-1.36,.5838,0;.321,-.3833,0;-.321,-.3833,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;3.7911,12.16,0;3.1486,12.1592,0;2.4279,11.7432,0;2.1071,11.1857,0;1.0376,.0273,0;3.4266,1.8254,0;
Duplicates	CHEMBL100367_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100367_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100367_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100367_s0.sdf