CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12419 (10184)

Formula C₂₁H₂₁F₇N₂O₃S

MW 514.47

InChIKey ZWASRJHIEFYJGL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 34

Number_Rings 3

Number_Bonds 57

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 4.46

logP 5.5974

PSA 69.23

MR 116.093

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -429.21517

PM7_Total_Energy_ev -7558.29296

PM7_Electronic_Energy_ev -59400.18704

PM7_Dipole_Debye 2.00345

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.041

PM7_LUMO_Energy_ev -1.018

PM7_COSMO_Area_square_ang 422.93

PM7_COSMO_Volue_cubic_ang 536.43

PM7_Electron_Affinity_ev 1.018

PM7_Ionization_Energy_ev 9.041

PM7_Energy_Gap_ev 8.023

PM7_Global_Hardness_ev 4.0115

PM7_Global_Softness_ev 0.2492833104823632

PM7_Chemical_Potential_ev -5.0295

PM7_Electronigativity_ev 5.0295

PM7_Back_Donation_Energy_ev -1.002875

PM7_Electrophilicity_ev 3.1529191387261624

OPENEYE_Name (2~{R})-1,1,1-trifluoro-2-[3-[(1~{R},2~{R},4~{S})-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-piperazin-1-yl]sulfonylphenyl]propan-2-ol

SMILES c1cc(cc(c1)S(=O)(=O)N2CCN(CC2C)c3ccc(cc3C(F)(F)F)F)C(C)(C(F)(F)F)O

Canonical_SMILES Fc1ccc(c(c1)C(F)(F)F)N1CCN([C@@H](C1)C)S(=O)(=O)c1cccc(c1)[C@](C(F)(F)F)(O)C

InChI 1/C21H21F7N2O3S/c1-13-12-29(18-7-6-15(22)11-17(18)20(23,24)25)8-9-30(13)34(32,33)16-5-3-4-14(10-16)19(2,31)21(26,27)28/h3-7,10-11,13,31H,8-9,12H2,1-2H3

InChI_3D 1S/C21H21F7N2O3S/c1-13-12-29(18-7-6-15(22)11-17(18)20(23,24)25)8-9-30(13)34(32,33)16-5-3-4-14(10-16)19(2,31)21(26,27)28/h3-7,10-11,13,31H,8-9,12H2,1-2H3/t13-,19-/m1/s1

AuxInfo 1/0/N:17,18,1,2,5,4,3,13,14,7,6,15,16,8,11,12,9,10,19,20,21,27,28,29,30,31,32,33,22,23,26,24,25,34/E:(23,24,25)(26,27,28)(32,33)/CRV:34.6/rA:55cCCCCCCCCCCCCCCCCCCCCCNNOOOFFFFFFFSHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;;s2d7;s6;s3d9;s4d6;d5s7;;s13;;s15;s16;;s8s18;s9;s19;s10s13s15;s14s16;;;s19;s11;s20;s20;s20;s21;s21;s21;s12s23d24d25;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s18;s26;/rC:1.7349,5.0255,0;.8674,5.523,0;1.7349,-2.7451,0;1.7349,-3.7503,0;1.7349,4.0203,0;-.0001,-3.7503,0;-.0001,4.0203,0;-.0001,5.0255,0;-.0001,-2.7451,0;.8674,-2.2476,0;.8674,-4.258,0;.8674,3.5126,0;;0,1.0051,0;1.7348,0,0;1.7348,1.0051,0;3.4576,.6979,0;-1.3667,4.6615,0;-.8654,5.5268,0;-1.5144,-1.8679,0;-1.7307,6.028,0;.8674,-.4976,0;.8674,1.5126,0;1.8674,2.5126,0;-.1326,2.5126,0;-.3641,6.3921,0;.8674,-5.258,0;-2.0156,-2.7332,0;-1.0131,-1.0026,0;-2.3797,-1.3666,0;-1.2294,6.8933,0;-2.232,5.1627,0;-2.596,6.5293,0;.8674,2.5126,0;2.1676,5.2761,0;.8674,6.023,0;2.1675,-2.4945,0;2.1686,-3.999,0;2.1686,3.7716,0;-.4339,-3.999,0;-.4338,3.7716,0;-.1701,-.4702,0;-.4925,.0864,0;-.4922,.9173,0;-.1728,1.4743,0;2.2273,.0864,0;1.9049,-.4702,0;1.9076,1.4743,0;3.5454,1.1901,0;3.3699,.2057,0;3.9499,.6101,0;-1.7993,4.9121,0;-.934,4.4108,0;-1.6173,4.2288,0;.1359,6.3913,0;

Duplicates DB12419

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12419.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12419.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12419.sdf

Formula	C₂₁H₂₁F₇N₂O₃S
MW	514.47
InChIKey	ZWASRJHIEFYJGL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	34
Number_Rings	3
Number_Bonds	57
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	4.46
logP	5.5974
PSA	69.23
MR	116.093
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-429.21517
PM7_Total_Energy_ev	-7558.29296
PM7_Electronic_Energy_ev	-59400.18704
PM7_Dipole_Debye	2.00345
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.041
PM7_LUMO_Energy_ev	-1.018
PM7_COSMO_Area_square_ang	422.93
PM7_COSMO_Volue_cubic_ang	536.43
PM7_Electron_Affinity_ev	1.018
PM7_Ionization_Energy_ev	9.041
PM7_Energy_Gap_ev	8.023
PM7_Global_Hardness_ev	4.0115
PM7_Global_Softness_ev	0.2492833104823632
PM7_Chemical_Potential_ev	-5.0295
PM7_Electronigativity_ev	5.0295
PM7_Back_Donation_Energy_ev	-1.002875
PM7_Electrophilicity_ev	3.1529191387261624
OPENEYE_Name	(2~{R})-1,1,1-trifluoro-2-[3-[(1~{R},2~{R},4~{S})-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-piperazin-1-yl]sulfonylphenyl]propan-2-ol
SMILES	c1cc(cc(c1)S(=O)(=O)N2CCN(CC2C)c3ccc(cc3C(F)(F)F)F)C(C)(C(F)(F)F)O
Canonical_SMILES	Fc1ccc(c(c1)C(F)(F)F)N1CCN([C@@H](C1)C)S(=O)(=O)c1cccc(c1)[C@](C(F)(F)F)(O)C
InChI	1/C21H21F7N2O3S/c1-13-12-29(18-7-6-15(22)11-17(18)20(23,24)25)8-9-30(13)34(32,33)16-5-3-4-14(10-16)19(2,31)21(26,27)28/h3-7,10-11,13,31H,8-9,12H2,1-2H3
InChI_3D	1S/C21H21F7N2O3S/c1-13-12-29(18-7-6-15(22)11-17(18)20(23,24)25)8-9-30(13)34(32,33)16-5-3-4-14(10-16)19(2,31)21(26,27)28/h3-7,10-11,13,31H,8-9,12H2,1-2H3/t13-,19-/m1/s1
AuxInfo	1/0/N:17,18,1,2,5,4,3,13,14,7,6,15,16,8,11,12,9,10,19,20,21,27,28,29,30,31,32,33,22,23,26,24,25,34/E:(23,24,25)(26,27,28)(32,33)/CRV:34.6/rA:55cCCCCCCCCCCCCCCCCCCCCCNNOOOFFFFFFFSHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;;s2d7;s6;s3d9;s4d6;d5s7;;s13;;s15;s16;;s8s18;s9;s19;s10s13s15;s14s16;;;s19;s11;s20;s20;s20;s21;s21;s21;s12s23d24d25;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s18;s26;/rC:1.7349,5.0255,0;.8674,5.523,0;1.7349,-2.7451,0;1.7349,-3.7503,0;1.7349,4.0203,0;-.0001,-3.7503,0;-.0001,4.0203,0;-.0001,5.0255,0;-.0001,-2.7451,0;.8674,-2.2476,0;.8674,-4.258,0;.8674,3.5126,0;;0,1.0051,0;1.7348,0,0;1.7348,1.0051,0;3.4576,.6979,0;-1.3667,4.6615,0;-.8654,5.5268,0;-1.5144,-1.8679,0;-1.7307,6.028,0;.8674,-.4976,0;.8674,1.5126,0;1.8674,2.5126,0;-.1326,2.5126,0;-.3641,6.3921,0;.8674,-5.258,0;-2.0156,-2.7332,0;-1.0131,-1.0026,0;-2.3797,-1.3666,0;-1.2294,6.8933,0;-2.232,5.1627,0;-2.596,6.5293,0;.8674,2.5126,0;2.1676,5.2761,0;.8674,6.023,0;2.1675,-2.4945,0;2.1686,-3.999,0;2.1686,3.7716,0;-.4339,-3.999,0;-.4338,3.7716,0;-.1701,-.4702,0;-.4925,.0864,0;-.4922,.9173,0;-.1728,1.4743,0;2.2273,.0864,0;1.9049,-.4702,0;1.9076,1.4743,0;3.5454,1.1901,0;3.3699,.2057,0;3.9499,.6101,0;-1.7993,4.9121,0;-.934,4.4108,0;-1.6173,4.2288,0;.1359,6.3913,0;
Duplicates	DB12419
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12419.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12419.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12419.sdf