CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07403 (6843)

Formula C₁₉H₁₈ClF₃N₂O₅S

MW 478.87

InChIKey DTDZLJHKVNTQGZ-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 31

Number_Rings 2

Number_Bonds 50

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 7

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.65

logP 4.2802

PSA 112.16

MR 106.605

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -318.06837

PM7_Total_Energy_ev -6266.87297

PM7_Electronic_Energy_ev -46878.34052

PM7_Dipole_Debye 5.70197

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.513

PM7_LUMO_Energy_ev -1.382

PM7_COSMO_Area_square_ang 426.61

PM7_COSMO_Volue_cubic_ang 503.76

PM7_Electron_Affinity_ev 1.382

PM7_Ionization_Energy_ev 9.513

PM7_Energy_Gap_ev 8.131

PM7_Global_Hardness_ev 4.0655

PM7_Global_Softness_ev 0.24597220514081908

PM7_Chemical_Potential_ev -5.4475

PM7_Electronigativity_ev 5.4475

PM7_Back_Donation_Energy_ev -1.016375

PM7_Electrophilicity_ev 3.649644108965687

OPENEYE_Name 4-[3-chloro-4-[[(2~{R})-3,3,3-trifluoro-2-hydroxy-2-methyl-propanoyl]amino]phenyl]sulfonyl-~{N},~{N}-dimethyl-benzamide

SMILES c1cc(ccc1C(=O)N(C)C)S(=O)(=O)c2ccc(c(c2)Cl)NC(=O)C(C)(C(F)(F)F)O

Canonical_SMILES CN(C(=O)c1ccc(cc1)S(=O)(=O)c1ccc(c(c1)Cl)NC(=O)[C@](C(F)(F)F)(O)C)C

InChI 1/C19H18ClF3N2O5S/c1-18(28,19(21,22)23)17(27)24-15-9-8-13(10-14(15)20)31(29,30)12-6-4-11(5-7-12)16(26)25(2)3/h4-10,28H,1-3H3,(H,24,27)/f/h24H

InChI_3D 1S/C19H18ClF3N2O5S/c1-18(28,19(21,22)23)17(27)24-15-9-8-13(10-14(15)20)31(29,30)12-6-4-11(5-7-12)16(26)25(2)3/h4-10,28H,1-3H3,(H,24,27)/t18-/m1/s1

AuxInfo 1/1/N:15,16,17,1,2,4,5,6,3,7,8,10,11,12,9,13,14,18,19,31,27,28,29,20,21,22,23,26,24,25,30/E:(2,3)(4,5)(6,7)(21,22,23)(29,30)/F:m/E:m/CRV:31.6/rA:49cCCCCCCCCCCCCCCCCCCCNNOOOOOFFFSClHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3;s4d5;s6d7;s7d9;s8;;;;;s14s15;s18;s9s14;s13s16s17;d13;d14;;;s18;s19;s19;s19;s10s11d24d25;s12;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s16;s16;s16;s17;s17;s17;s20;s26;/rC:-.8675,.4975,0;.8675,.4975,0;-.8697,5.5117,0;-.8675,1.5027,0;.8675,1.5027,0;-.8653,4.5117,0;.8698,4.5143,0;;.0001,6.0156,0;0,2.0104,0;0,4.0104,0;.8743,5.5194,0;0,-1,0;-.8725,7.5117,0;-1.8769,8.5073,0;-.866,-2.5,0;-1.7321,-1,0;-.8769,8.5117,0;-.8813,9.5117,0;-.0043,7.0155,0;-.866,-1.5,0;.866,-1.5,0;-1.7363,7.0079,0;-1,3.0104,0;1,3.0104,0;.1231,8.5161,0;.1187,9.5161,0;-1.8813,9.5073,0;-.8857,10.5117,0;0,3.0104,0;1.7396,6.0207,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3034,5.7604,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.298,4.261,0;1.3024,4.2636,0;-1.8791,9.0073,0;-1.8747,8.0073,0;-2.3769,8.5051,0;-.366,-2.5,0;-1.366,-2.5,0;-.866,-3,0;-1.9821,-1.433,0;-1.4821,-.567,0;-2.1651,-.75,0;.4276,7.2675,0;.375,8.0842,0;

Duplicates DB07403

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07403.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07403.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07403.sdf

Formula	C₁₉H₁₈ClF₃N₂O₅S
MW	478.87
InChIKey	DTDZLJHKVNTQGZ-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	31
Number_Rings	2
Number_Bonds	50
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	7
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.65
logP	4.2802
PSA	112.16
MR	106.605
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-318.06837
PM7_Total_Energy_ev	-6266.87297
PM7_Electronic_Energy_ev	-46878.34052
PM7_Dipole_Debye	5.70197
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.513
PM7_LUMO_Energy_ev	-1.382
PM7_COSMO_Area_square_ang	426.61
PM7_COSMO_Volue_cubic_ang	503.76
PM7_Electron_Affinity_ev	1.382
PM7_Ionization_Energy_ev	9.513
PM7_Energy_Gap_ev	8.131
PM7_Global_Hardness_ev	4.0655
PM7_Global_Softness_ev	0.24597220514081908
PM7_Chemical_Potential_ev	-5.4475
PM7_Electronigativity_ev	5.4475
PM7_Back_Donation_Energy_ev	-1.016375
PM7_Electrophilicity_ev	3.649644108965687
OPENEYE_Name	4-[3-chloro-4-[[(2~{R})-3,3,3-trifluoro-2-hydroxy-2-methyl-propanoyl]amino]phenyl]sulfonyl-~{N},~{N}-dimethyl-benzamide
SMILES	c1cc(ccc1C(=O)N(C)C)S(=O)(=O)c2ccc(c(c2)Cl)NC(=O)C(C)(C(F)(F)F)O
Canonical_SMILES	CN(C(=O)c1ccc(cc1)S(=O)(=O)c1ccc(c(c1)Cl)NC(=O)[C@](C(F)(F)F)(O)C)C
InChI	1/C19H18ClF3N2O5S/c1-18(28,19(21,22)23)17(27)24-15-9-8-13(10-14(15)20)31(29,30)12-6-4-11(5-7-12)16(26)25(2)3/h4-10,28H,1-3H3,(H,24,27)/f/h24H
InChI_3D	1S/C19H18ClF3N2O5S/c1-18(28,19(21,22)23)17(27)24-15-9-8-13(10-14(15)20)31(29,30)12-6-4-11(5-7-12)16(26)25(2)3/h4-10,28H,1-3H3,(H,24,27)/t18-/m1/s1
AuxInfo	1/1/N:15,16,17,1,2,4,5,6,3,7,8,10,11,12,9,13,14,18,19,31,27,28,29,20,21,22,23,26,24,25,30/E:(2,3)(4,5)(6,7)(21,22,23)(29,30)/F:m/E:m/CRV:31.6/rA:49cCCCCCCCCCCCCCCCCCCCNNOOOOOFFFSClHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3;s4d5;s6d7;s7d9;s8;;;;;s14s15;s18;s9s14;s13s16s17;d13;d14;;;s18;s19;s19;s19;s10s11d24d25;s12;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s16;s16;s16;s17;s17;s17;s20;s26;/rC:-.8675,.4975,0;.8675,.4975,0;-.8697,5.5117,0;-.8675,1.5027,0;.8675,1.5027,0;-.8653,4.5117,0;.8698,4.5143,0;;.0001,6.0156,0;0,2.0104,0;0,4.0104,0;.8743,5.5194,0;0,-1,0;-.8725,7.5117,0;-1.8769,8.5073,0;-.866,-2.5,0;-1.7321,-1,0;-.8769,8.5117,0;-.8813,9.5117,0;-.0043,7.0155,0;-.866,-1.5,0;.866,-1.5,0;-1.7363,7.0079,0;-1,3.0104,0;1,3.0104,0;.1231,8.5161,0;.1187,9.5161,0;-1.8813,9.5073,0;-.8857,10.5117,0;0,3.0104,0;1.7396,6.0207,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3034,5.7604,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.298,4.261,0;1.3024,4.2636,0;-1.8791,9.0073,0;-1.8747,8.0073,0;-2.3769,8.5051,0;-.366,-2.5,0;-1.366,-2.5,0;-.866,-3,0;-1.9821,-1.433,0;-1.4821,-.567,0;-2.1651,-.75,0;.4276,7.2675,0;.375,8.0842,0;
Duplicates	DB07403
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07403.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07403.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07403.sdf