CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187315 (2529213)

Formula C₂₂H₁₅F₃N₄O₃S

MW 472.45

InChIKey FUPIIIGIMWAURL-OWVQZIOCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 51

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.68

logP 6.136

PSA 131.59

MR 119.581

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -158.8328

PM7_Total_Energy_ev -6109.04386

PM7_Electronic_Energy_ev -42704.54262

PM7_Dipole_Debye 10.64599

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.666

PM7_LUMO_Energy_ev -1.303

PM7_COSMO_Area_square_ang 450.42

PM7_COSMO_Volue_cubic_ang 495.68

PM7_Electron_Affinity_ev 1.303

PM7_Ionization_Energy_ev 8.666

PM7_Energy_Gap_ev 7.363

PM7_Global_Hardness_ev 3.6815

PM7_Global_Softness_ev 0.2716284123319299

PM7_Chemical_Potential_ev -4.9845

PM7_Electronigativity_ev 4.9845

PM7_Back_Donation_Energy_ev -0.920375

PM7_Electrophilicity_ev 3.374336581556431

OPENEYE_Name ~{N}-[4-[(6-hydroxy-1,3-benzothiazol-2-yl)carbamoylamino]phenyl]-3-(trifluoromethyl)benzamide

SMILES c1cc(cc(c1)C(F)(F)F)C(=O)Nc2ccc(cc2)NC(=O)Nc3nc4ccc(cc4s3)O

Canonical_SMILES O=C(Nc1nc2c(s1)cc(cc2)O)Nc1ccc(cc1)NC(=O)c1cccc(c1)C(F)(F)F

InChI 1/C22H15F3N4O3S/c23-22(24,25)13-3-1-2-12(10-13)19(31)26-14-4-6-15(7-5-14)27-20(32)29-21-28-17-9-8-16(30)11-18(17)33-21/h1-11,30H,(H,26,31)(H2,27,28,29,32)/f/h26-27,29H

InChI_3D 1S/C22H15F3N4O3S/c23-22(24,25)13-3-1-2-12(10-13)19(31)26-14-4-6-15(7-5-14)27-20(32)29-21-28-17-9-8-16(30)11-18(17)33-21/h1-11,30H,(H,26,31)(H2,27,28,29,32)

AuxInfo 1/1/N:1,2,3,5,6,7,8,9,4,10,11,12,13,15,16,17,14,18,20,21,19,22,30,31,32,24,25,23,26,29,27,28,33/E:(4,5)(6,7)(23,24,25)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCCCCNNNNOOOFFFSHHHHHHHHHHHHHHH/rB:d1;s1;;;;d5;s6;d4;;;s2d10;d3s10;s4;s5d6;s7d8;s9d11;s11d14;;s12;;s13;s14d19;s15s20;s16s21;s19s21;d20;d21;s17;s22;s22;s22;s18s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s24;s25;s26;s29;/rC:7.788,8.3087,0;7.2918,7.4405,0;8.7932,8.3103,0;.868,-.4978,0;7.7934,3.1111,0;6.2908,3.9785,0;7.2908,2.2405,0;5.7882,3.1079,0;;8.7958,6.5753,0;.868,1.5138,0;7.7906,6.5737,0;9.3022,7.4435,0;1.736,-.0012,0;7.2908,3.9756,0;6.2857,2.2345,0;0,1.0058,0;1.736,1.0058,0;3.2858,.5023,0;7.2907,5.7077,0;4.7857,1.3684,0;10.3022,7.445,0;2.6938,-.3125,0;7.7907,4.8417,0;5.7857,1.3685,0;4.2858,.5024,0;6.2907,5.7076,0;4.2857,2.2344,0;-.8675,1.5032,0;10.3007,8.445,0;10.3037,6.445,0;11.3022,7.4466,0;2.6938,1.3169,0;7.5367,8.741,0;6.7918,7.4397,0;9.0413,8.7444,0;.8677,-.9978,0;8.2934,3.1118,0;6.0414,4.4118,0;7.5421,1.8083,0;5.2882,3.1094,0;-.4327,-.2506,0;9.0452,6.1419,0;.868,2.0138,0;8.2907,4.8417,0;6.0358,.9355,0;4.5358,.0694,0;-1.2998,1.252,0;

Duplicates CHEMBL5187315

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187315.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187315.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187315.sdf

Formula	C₂₂H₁₅F₃N₄O₃S
MW	472.45
InChIKey	FUPIIIGIMWAURL-OWVQZIOCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	51
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.68
logP	6.136
PSA	131.59
MR	119.581
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-158.8328
PM7_Total_Energy_ev	-6109.04386
PM7_Electronic_Energy_ev	-42704.54262
PM7_Dipole_Debye	10.64599
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.666
PM7_LUMO_Energy_ev	-1.303
PM7_COSMO_Area_square_ang	450.42
PM7_COSMO_Volue_cubic_ang	495.68
PM7_Electron_Affinity_ev	1.303
PM7_Ionization_Energy_ev	8.666
PM7_Energy_Gap_ev	7.363
PM7_Global_Hardness_ev	3.6815
PM7_Global_Softness_ev	0.2716284123319299
PM7_Chemical_Potential_ev	-4.9845
PM7_Electronigativity_ev	4.9845
PM7_Back_Donation_Energy_ev	-0.920375
PM7_Electrophilicity_ev	3.374336581556431
OPENEYE_Name	~{N}-[4-[(6-hydroxy-1,3-benzothiazol-2-yl)carbamoylamino]phenyl]-3-(trifluoromethyl)benzamide
SMILES	c1cc(cc(c1)C(F)(F)F)C(=O)Nc2ccc(cc2)NC(=O)Nc3nc4ccc(cc4s3)O
Canonical_SMILES	O=C(Nc1nc2c(s1)cc(cc2)O)Nc1ccc(cc1)NC(=O)c1cccc(c1)C(F)(F)F
InChI	1/C22H15F3N4O3S/c23-22(24,25)13-3-1-2-12(10-13)19(31)26-14-4-6-15(7-5-14)27-20(32)29-21-28-17-9-8-16(30)11-18(17)33-21/h1-11,30H,(H,26,31)(H2,27,28,29,32)/f/h26-27,29H
InChI_3D	1S/C22H15F3N4O3S/c23-22(24,25)13-3-1-2-12(10-13)19(31)26-14-4-6-15(7-5-14)27-20(32)29-21-28-17-9-8-16(30)11-18(17)33-21/h1-11,30H,(H,26,31)(H2,27,28,29,32)
AuxInfo	1/1/N:1,2,3,5,6,7,8,9,4,10,11,12,13,15,16,17,14,18,20,21,19,22,30,31,32,24,25,23,26,29,27,28,33/E:(4,5)(6,7)(23,24,25)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCCCCNNNNOOOFFFSHHHHHHHHHHHHHHH/rB:d1;s1;;;;d5;s6;d4;;;s2d10;d3s10;s4;s5d6;s7d8;s9d11;s11d14;;s12;;s13;s14d19;s15s20;s16s21;s19s21;d20;d21;s17;s22;s22;s22;s18s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s24;s25;s26;s29;/rC:7.788,8.3087,0;7.2918,7.4405,0;8.7932,8.3103,0;.868,-.4978,0;7.7934,3.1111,0;6.2908,3.9785,0;7.2908,2.2405,0;5.7882,3.1079,0;;8.7958,6.5753,0;.868,1.5138,0;7.7906,6.5737,0;9.3022,7.4435,0;1.736,-.0012,0;7.2908,3.9756,0;6.2857,2.2345,0;0,1.0058,0;1.736,1.0058,0;3.2858,.5023,0;7.2907,5.7077,0;4.7857,1.3684,0;10.3022,7.445,0;2.6938,-.3125,0;7.7907,4.8417,0;5.7857,1.3685,0;4.2858,.5024,0;6.2907,5.7076,0;4.2857,2.2344,0;-.8675,1.5032,0;10.3007,8.445,0;10.3037,6.445,0;11.3022,7.4466,0;2.6938,1.3169,0;7.5367,8.741,0;6.7918,7.4397,0;9.0413,8.7444,0;.8677,-.9978,0;8.2934,3.1118,0;6.0414,4.4118,0;7.5421,1.8083,0;5.2882,3.1094,0;-.4327,-.2506,0;9.0452,6.1419,0;.868,2.0138,0;8.2907,4.8417,0;6.0358,.9355,0;4.5358,.0694,0;-1.2998,1.252,0;
Duplicates	CHEMBL5187315
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187315.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187315.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187315.sdf