CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110710_s0_t1 (11586)

Formula C₁₇H₁₄BrF₄NO₄S

MW 484.27

InChIKey CVEXNYHFTXUNSP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 5

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.79

logP 4.0653

PSA 81.18

MR 99.885

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -297.7605

PM7_Total_Energy_ev -5905.845

PM7_Electronic_Energy_ev -44002.48953

PM7_Dipole_Debye 5.02096

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.754

PM7_LUMO_Energy_ev -1.752

PM7_COSMO_Area_square_ang 368.54

PM7_COSMO_Volue_cubic_ang 447.44

PM7_Electron_Affinity_ev 1.752

PM7_Ionization_Energy_ev 9.754

PM7_Energy_Gap_ev 8.002

PM7_Global_Hardness_ev 4.001

PM7_Global_Softness_ev 0.24993751562109473

PM7_Chemical_Potential_ev -5.753

PM7_Electronigativity_ev 5.753

PM7_Back_Donation_Energy_ev -1.00025

PM7_Electrophilicity_ev 4.136092101974507

OPENEYE_Name ethyl (6~{S},7~{R},7~{a}~{R})-7-(3-bromo-4-fluoro-phenyl)-1,1-dioxo-5-(trifluoromethyl)-2,6,7,7~{a}-tetrahydrothieno[3,2-b]pyridine-6-carboxylate

SMILES c1cc(c(cc1C2C(C(=NC3=CCS(=O)(=O)C32)C(F)(F)F)C(=O)OCC)Br)F

Canonical_SMILES CCOC(=O)[C@H]1[C@H](c2ccc(c(c2)Br)F)[C@@H]2C(=CCS2(=O)=O)N=C1C(F)(F)F

InChI 1/C17H14BrF4NO4S/c1-2-27-16(24)13-12(8-3-4-10(19)9(18)7-8)14-11(5-6-28(14,25)26)23-15(13)17(20,21)22/h3-5,7,12-14H,2,6H2,1H3

InChI_3D 1S/C17H14BrF4NO4S/c1-2-27-16(24)13-12(8-3-4-10(19)9(18)7-8)14-11(5-6-28(14,25)26)23-15(13)17(20,21)22/h3-5,7,12-14H,2,6H2,1H3/t12-,13-,14-/m0/s1

AuxInfo 1/0/N:15,16,1,2,12,13,3,4,6,5,8,14,7,9,10,11,17,28,23,24,25,26,18,19,20,21,22,27/E:(20,21,22)(25,26)/CRV:28.6/rA:42cCCCCCCCCCCCCCCCCCNOOOOFFFFSBrHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;s8;s7;s7;d8;s12;s4s7s9;;s15;s10;s8d10;d11;;;s11s16;s5;s17;s17;s17;s9s13d20d21;s6;s1;s2;s3;s7;s9;s12;s13;s13;s14;s15;s15;s15;s16;s16;/rC:-1.2443,2.678,0;-1.8919,3.44,0;.0811,3.7979,0;-.2595,2.8522,0;-1.5513,4.3857,0;-.5631,4.5695,0;0,1.0058,0;1.736,-.0012,0;1.736,1.0058,0;;-1.7228,.6985,0;2.6938,-.3125,0;3.2858,.5023,0;.868,1.5138,0;-4.336,1.1121,0;-3.3516,1.2877,0;-.8653,-.5013,0;.868,-.4978,0;-2.063,-.2418,0;2.2871,2.2305,0;3.5598,1.8169,0;-2.3671,1.4633,0;-2.199,5.1477,0;-.3641,-1.3666,0;-1.3666,.3641,0;-1.7306,-1.0025,0;2.6938,1.3169,0;-.2243,5.5104,0;-1.4137,2.2076,0;-2.3839,3.3508,0;.5734,3.885,0;-.1729,1.475,0;1.3023,.7571,0;2.8483,-.788,0;3.6573,.8369,0;3.6574,.1677,0;1.1901,1.8962,0;-4.4238,1.6044,0;-4.2482,.6199,0;-4.8283,1.0243,0;-3.2638,.7955,0;-3.4394,1.7799,0;

Duplicates CHEMBL110710_s0_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110710_s0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110710_s0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110710_s0_t1.sdf

Formula	C₁₇H₁₄BrF₄NO₄S
MW	484.27
InChIKey	CVEXNYHFTXUNSP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	5
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.79
logP	4.0653
PSA	81.18
MR	99.885
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-297.7605
PM7_Total_Energy_ev	-5905.845
PM7_Electronic_Energy_ev	-44002.48953
PM7_Dipole_Debye	5.02096
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.754
PM7_LUMO_Energy_ev	-1.752
PM7_COSMO_Area_square_ang	368.54
PM7_COSMO_Volue_cubic_ang	447.44
PM7_Electron_Affinity_ev	1.752
PM7_Ionization_Energy_ev	9.754
PM7_Energy_Gap_ev	8.002
PM7_Global_Hardness_ev	4.001
PM7_Global_Softness_ev	0.24993751562109473
PM7_Chemical_Potential_ev	-5.753
PM7_Electronigativity_ev	5.753
PM7_Back_Donation_Energy_ev	-1.00025
PM7_Electrophilicity_ev	4.136092101974507
OPENEYE_Name	ethyl (6~{S},7~{R},7~{a}~{R})-7-(3-bromo-4-fluoro-phenyl)-1,1-dioxo-5-(trifluoromethyl)-2,6,7,7~{a}-tetrahydrothieno[3,2-b]pyridine-6-carboxylate
SMILES	c1cc(c(cc1C2C(C(=NC3=CCS(=O)(=O)C32)C(F)(F)F)C(=O)OCC)Br)F
Canonical_SMILES	CCOC(=O)[C@H]1[C@H](c2ccc(c(c2)Br)F)[C@@H]2C(=CCS2(=O)=O)N=C1C(F)(F)F
InChI	1/C17H14BrF4NO4S/c1-2-27-16(24)13-12(8-3-4-10(19)9(18)7-8)14-11(5-6-28(14,25)26)23-15(13)17(20,21)22/h3-5,7,12-14H,2,6H2,1H3
InChI_3D	1S/C17H14BrF4NO4S/c1-2-27-16(24)13-12(8-3-4-10(19)9(18)7-8)14-11(5-6-28(14,25)26)23-15(13)17(20,21)22/h3-5,7,12-14H,2,6H2,1H3/t12-,13-,14-/m0/s1
AuxInfo	1/0/N:15,16,1,2,12,13,3,4,6,5,8,14,7,9,10,11,17,28,23,24,25,26,18,19,20,21,22,27/E:(20,21,22)(25,26)/CRV:28.6/rA:42cCCCCCCCCCCCCCCCCCNOOOOFFFFSBrHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;s8;s7;s7;d8;s12;s4s7s9;;s15;s10;s8d10;d11;;;s11s16;s5;s17;s17;s17;s9s13d20d21;s6;s1;s2;s3;s7;s9;s12;s13;s13;s14;s15;s15;s15;s16;s16;/rC:-1.2443,2.678,0;-1.8919,3.44,0;.0811,3.7979,0;-.2595,2.8522,0;-1.5513,4.3857,0;-.5631,4.5695,0;0,1.0058,0;1.736,-.0012,0;1.736,1.0058,0;;-1.7228,.6985,0;2.6938,-.3125,0;3.2858,.5023,0;.868,1.5138,0;-4.336,1.1121,0;-3.3516,1.2877,0;-.8653,-.5013,0;.868,-.4978,0;-2.063,-.2418,0;2.2871,2.2305,0;3.5598,1.8169,0;-2.3671,1.4633,0;-2.199,5.1477,0;-.3641,-1.3666,0;-1.3666,.3641,0;-1.7306,-1.0025,0;2.6938,1.3169,0;-.2243,5.5104,0;-1.4137,2.2076,0;-2.3839,3.3508,0;.5734,3.885,0;-.1729,1.475,0;1.3023,.7571,0;2.8483,-.788,0;3.6573,.8369,0;3.6574,.1677,0;1.1901,1.8962,0;-4.4238,1.6044,0;-4.2482,.6199,0;-4.8283,1.0243,0;-3.2638,.7955,0;-3.4394,1.7799,0;
Duplicates	CHEMBL110710_s0_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110710_s0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110710_s0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110710_s0_t1.sdf