CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07246 (6650)

Formula C₁₆H₁₅F₃N₂O₅S

MW 404.36

InChIKey MKRPIBSCGZAUCH-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 27

Number_Rings 2

Number_Bonds 43

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.97

logP 4.1898

PSA 127.1

MR 87.1406

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -247.64741

PM7_Total_Energy_ev -5588.10535

PM7_Electronic_Energy_ev -39337.41458

PM7_Dipole_Debye 8.60241

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.645

PM7_LUMO_Energy_ev -0.934

PM7_COSMO_Area_square_ang 359.82

PM7_COSMO_Volue_cubic_ang 418.85

PM7_Electron_Affinity_ev 0.934

PM7_Ionization_Energy_ev 9.645

PM7_Energy_Gap_ev 8.711

PM7_Global_Hardness_ev 4.3555

PM7_Global_Softness_ev 0.22959476523935254

PM7_Chemical_Potential_ev -5.2895

PM7_Electronigativity_ev 5.2895

PM7_Back_Donation_Energy_ev -1.088875

PM7_Electrophilicity_ev 3.21189418551257

OPENEYE_Name (2~{R})-2-amino-3,3,3-trifluoro-2-[(4-phenoxyphenyl)sulfonylmethyl]propanehydroxamic acid

SMILES c1ccc(cc1)Oc2ccc(cc2)S(=O)(=O)CC(C(=O)NO)(C(F)(F)F)N

Canonical_SMILES ONC(=O)[C@@](C(F)(F)F)(CS(=O)(=O)c1ccc(cc1)Oc1ccccc1)N

InChI 1/C16H15F3N2O5S/c17-16(18,19)15(20,14(22)21-23)10-27(24,25)13-8-6-12(7-9-13)26-11-4-2-1-3-5-11/h1-9,23H,10,20H2,(H,21,22)/f/h21H

InChI_3D 1S/C16H15F3N2O5S/c17-16(18,19)15(20,14(22)21-23)10-27(24,25)13-8-6-12(7-9-13)26-11-4-2-1-3-5-11/h1-9,23H,10,20H2,(H,21,22)/t15-/m1/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,14,10,11,12,13,15,16,24,25,26,17,18,19,22,20,21,23,27/E:(2,3)(4,5)(6,7)(8,9)(17,18,19)(24,25)/F:m/E:m/CRV:27.6/rA:42cCCCCCCCCCCCCCCCCNNOOOOOFFFSHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;s13s14;s15;s15;s13;d13;;;s18;s10s11;s16;s16;s16;s12s14d20d21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s17;s17;s18;s22;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.7306,3.7579,0;.8631,5.2604,0;2.6012,4.2605,0;1.7337,5.763,0;0,2.0104,0;.866,4.2604,0;2.6071,5.2656,0;5.7052,5.8996,0;4.3391,6.2656,0;5.2052,6.7656,0;4.7052,7.6316,0;6.0712,7.2656,0;6.7052,5.8996,0;5.2052,5.0336,0;3.9731,4.8996,0;2.9731,6.6316,0;7.2052,5.0336,0;0,3.7604,0;5.5712,8.1316,0;3.8391,7.1316,0;4.2052,8.4977,0;3.4731,5.7656,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.7299,3.2579,0;.4297,5.5098,0;3.0334,4.0092,0;1.7322,6.263,0;4.0891,6.6986,0;4.5891,5.8326,0;6.5042,7.0156,0;6.0712,7.7656,0;6.9552,6.3326,0;7.7052,5.0336,0;

Duplicates DB07246

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07246.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07246.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07246.sdf

Formula	C₁₆H₁₅F₃N₂O₅S
MW	404.36
InChIKey	MKRPIBSCGZAUCH-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	27
Number_Rings	2
Number_Bonds	43
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.97
logP	4.1898
PSA	127.1
MR	87.1406
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-247.64741
PM7_Total_Energy_ev	-5588.10535
PM7_Electronic_Energy_ev	-39337.41458
PM7_Dipole_Debye	8.60241
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.645
PM7_LUMO_Energy_ev	-0.934
PM7_COSMO_Area_square_ang	359.82
PM7_COSMO_Volue_cubic_ang	418.85
PM7_Electron_Affinity_ev	0.934
PM7_Ionization_Energy_ev	9.645
PM7_Energy_Gap_ev	8.711
PM7_Global_Hardness_ev	4.3555
PM7_Global_Softness_ev	0.22959476523935254
PM7_Chemical_Potential_ev	-5.2895
PM7_Electronigativity_ev	5.2895
PM7_Back_Donation_Energy_ev	-1.088875
PM7_Electrophilicity_ev	3.21189418551257
OPENEYE_Name	(2~{R})-2-amino-3,3,3-trifluoro-2-[(4-phenoxyphenyl)sulfonylmethyl]propanehydroxamic acid
SMILES	c1ccc(cc1)Oc2ccc(cc2)S(=O)(=O)CC(C(=O)NO)(C(F)(F)F)N
Canonical_SMILES	ONC(=O)[C@@](C(F)(F)F)(CS(=O)(=O)c1ccc(cc1)Oc1ccccc1)N
InChI	1/C16H15F3N2O5S/c17-16(18,19)15(20,14(22)21-23)10-27(24,25)13-8-6-12(7-9-13)26-11-4-2-1-3-5-11/h1-9,23H,10,20H2,(H,21,22)/f/h21H
InChI_3D	1S/C16H15F3N2O5S/c17-16(18,19)15(20,14(22)21-23)10-27(24,25)13-8-6-12(7-9-13)26-11-4-2-1-3-5-11/h1-9,23H,10,20H2,(H,21,22)/t15-/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,14,10,11,12,13,15,16,24,25,26,17,18,19,22,20,21,23,27/E:(2,3)(4,5)(6,7)(8,9)(17,18,19)(24,25)/F:m/E:m/CRV:27.6/rA:42cCCCCCCCCCCCCCCCCNNOOOOOFFFSHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;s13s14;s15;s15;s13;d13;;;s18;s10s11;s16;s16;s16;s12s14d20d21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s17;s17;s18;s22;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.7306,3.7579,0;.8631,5.2604,0;2.6012,4.2605,0;1.7337,5.763,0;0,2.0104,0;.866,4.2604,0;2.6071,5.2656,0;5.7052,5.8996,0;4.3391,6.2656,0;5.2052,6.7656,0;4.7052,7.6316,0;6.0712,7.2656,0;6.7052,5.8996,0;5.2052,5.0336,0;3.9731,4.8996,0;2.9731,6.6316,0;7.2052,5.0336,0;0,3.7604,0;5.5712,8.1316,0;3.8391,7.1316,0;4.2052,8.4977,0;3.4731,5.7656,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.7299,3.2579,0;.4297,5.5098,0;3.0334,4.0092,0;1.7322,6.263,0;4.0891,6.6986,0;4.5891,5.8326,0;6.5042,7.0156,0;6.0712,7.7656,0;6.9552,6.3326,0;7.7052,5.0336,0;
Duplicates	DB07246
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07246.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07246.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07246.sdf