CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07624_p7 (7105)

Formula C₁₉H₂₇F₃N₃O₄S

MW 450.5

InChIKey YJFULAYRAKPBCY-GFSINQAMNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 57

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 59

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.99

logP 3.2878

PSA 113.52

MR 111.619

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -143.94423

PM7_Total_Energy_ev -6005.74672

PM7_Electronic_Energy_ev -48546.78399

PM7_Dipole_Debye 19.98829

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.607

PM7_LUMO_Energy_ev -3.515

PM7_COSMO_Area_square_ang 412

PM7_COSMO_Volue_cubic_ang 508.11

PM7_Electron_Affinity_ev 3.515

PM7_Ionization_Energy_ev 12.607

PM7_Energy_Gap_ev 9.092

PM7_Global_Hardness_ev 4.546

PM7_Global_Softness_ev 0.21997360316761988

PM7_Chemical_Potential_ev -8.061

PM7_Electronigativity_ev 8.061

PM7_Back_Donation_Energy_ev -1.1365

PM7_Electrophilicity_ev 7.146911680598328

OPENEYE_Name 1-[[(1~{R},3~{R},4~{R})-3-methyl-4-[4-[(1~{S})-2,2,2-trifluoro-1-hydroxy-1-methyl-ethyl]phenyl]sulfonyl-piperazin-1-ium-1-yl]methyl]cyclopropanecarboxamide

SMILES c1cc(ccc1C(C)(C(F)(F)F)O)S(=O)(=O)N2CC[NH+](CC2C)CC3(CC3)C(=O)N

Canonical_SMILES C[C@@H]1C[N@@H+](CCN1S(=O)(=O)c1ccc(cc1)[C@@](C(F)(F)F)(O)C)CC1(CC1)C(=O)N

InChI 1/C19H26F3N3O4S/c1-13-11-24(12-18(7-8-18)16(23)26)9-10-25(13)30(28,29)15-5-3-14(4-6-15)17(2,27)19(20,21)22/h3-6,13,27H,7-12H2,1-2H3,(H2,23,26)/p+1/fC19H27F3N3O4S/h24H,23H2/q+1

InChI_3D 1S/C19H26F3N3O4S/c1-13-11-24(12-18(7-8-18)16(23)26)9-10-25(13)30(28,29)15-5-3-14(4-6-15)17(2,27)19(20,21)22/h3-6,13,27H,7-12H2,1-2H3,(H2,23,26)/p+1/t13-,17+/m1/s1

AuxInfo 1/1/N:15,16,1,2,3,4,8,9,10,11,12,17,13,5,6,7,18,14,19,27,28,29,22,20,21,23,26,24,25,30/E:(3,4)(5,6)(7,8)(20,21,22)(28,29)/F:m/E:m/CRV:30.6/rA:57cCCCCCCCCCCCCCCCCCCCN+NNOOOOFFFSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s8;;s10;;s12;s7s8s9;s13;;s14;s5s16;s18;s10s12s17;s11s13;s7;d7;;;s18;s19;s19;s19;s6s21d24d25;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s15;s15;s15;s16;s16;s16;s17;s17;s22;s22;s26;s20;/rC:-.0001,-5.0156,0;1.7349,-5.0156,0;-.0001,-4.0104,0;1.7349,-4.0104,0;.8674,-5.5131,0;.8674,-3.5027,0;-.2662,4.5279,0;-2.2569,3.6823,0;-2.2546,2.6823,0;;0,-1.0051,0;1.7348,0,0;1.7348,-1.0051,0;-1.3875,3.1843,0;3.4585,-.7028,0;1.8674,-7.2631,0;-.2601,1.8459,0;.8674,-7.2631,0;.8674,-8.2631,0;.8674,.5075,0;.8674,-1.5027,0;-.6107,5.4667,0;.7191,4.3568,0;-.1326,-2.5027,0;1.8674,-2.5027,0;-.1326,-7.2631,0;-.1326,-8.2631,0;1.8674,-8.2631,0;.8674,-9.2631,0;.8674,-2.5027,0;-.4327,-5.2662,0;2.1675,-5.2662,0;-.4338,-3.7617,0;2.1686,-3.7617,0;-2.7495,3.7678,0;-2.0873,4.1527,0;-2.0828,2.2128,0;-2.7468,2.5946,0;-.4922,-.0878,0;-.1728,.4692,0;-.1701,-1.4753,0;-.4925,-.9187,0;1.9076,.4692,0;2.227,-.0878,0;1.9049,-1.4753,0;3.3721,-.2103,0;3.5449,-1.1953,0;3.951,-.6164,0;1.8674,-7.7631,0;1.8674,-6.7631,0;2.3674,-7.2631,0;.1223,2.168,0;-.6425,1.5238,0;-1.1033,5.5522,0;-.2903,5.8505,0;-.3826,-6.8301,0;1.1895,.8899,0;

Duplicates DB07624_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07624_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07624_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07624_p7.sdf

Formula	C₁₉H₂₇F₃N₃O₄S
MW	450.5
InChIKey	YJFULAYRAKPBCY-GFSINQAMNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	57
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	59
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.99
logP	3.2878
PSA	113.52
MR	111.619
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-143.94423
PM7_Total_Energy_ev	-6005.74672
PM7_Electronic_Energy_ev	-48546.78399
PM7_Dipole_Debye	19.98829
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.607
PM7_LUMO_Energy_ev	-3.515
PM7_COSMO_Area_square_ang	412
PM7_COSMO_Volue_cubic_ang	508.11
PM7_Electron_Affinity_ev	3.515
PM7_Ionization_Energy_ev	12.607
PM7_Energy_Gap_ev	9.092
PM7_Global_Hardness_ev	4.546
PM7_Global_Softness_ev	0.21997360316761988
PM7_Chemical_Potential_ev	-8.061
PM7_Electronigativity_ev	8.061
PM7_Back_Donation_Energy_ev	-1.1365
PM7_Electrophilicity_ev	7.146911680598328
OPENEYE_Name	1-[[(1~{R},3~{R},4~{R})-3-methyl-4-[4-[(1~{S})-2,2,2-trifluoro-1-hydroxy-1-methyl-ethyl]phenyl]sulfonyl-piperazin-1-ium-1-yl]methyl]cyclopropanecarboxamide
SMILES	c1cc(ccc1C(C)(C(F)(F)F)O)S(=O)(=O)N2CC[NH+](CC2C)CC3(CC3)C(=O)N
Canonical_SMILES	C[C@@H]1C[N@@H+](CCN1S(=O)(=O)c1ccc(cc1)[C@@](C(F)(F)F)(O)C)CC1(CC1)C(=O)N
InChI	1/C19H26F3N3O4S/c1-13-11-24(12-18(7-8-18)16(23)26)9-10-25(13)30(28,29)15-5-3-14(4-6-15)17(2,27)19(20,21)22/h3-6,13,27H,7-12H2,1-2H3,(H2,23,26)/p+1/fC19H27F3N3O4S/h24H,23H2/q+1
InChI_3D	1S/C19H26F3N3O4S/c1-13-11-24(12-18(7-8-18)16(23)26)9-10-25(13)30(28,29)15-5-3-14(4-6-15)17(2,27)19(20,21)22/h3-6,13,27H,7-12H2,1-2H3,(H2,23,26)/p+1/t13-,17+/m1/s1
AuxInfo	1/1/N:15,16,1,2,3,4,8,9,10,11,12,17,13,5,6,7,18,14,19,27,28,29,22,20,21,23,26,24,25,30/E:(3,4)(5,6)(7,8)(20,21,22)(28,29)/F:m/E:m/CRV:30.6/rA:57cCCCCCCCCCCCCCCCCCCCN+NNOOOOFFFSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s8;;s10;;s12;s7s8s9;s13;;s14;s5s16;s18;s10s12s17;s11s13;s7;d7;;;s18;s19;s19;s19;s6s21d24d25;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s15;s15;s15;s16;s16;s16;s17;s17;s22;s22;s26;s20;/rC:-.0001,-5.0156,0;1.7349,-5.0156,0;-.0001,-4.0104,0;1.7349,-4.0104,0;.8674,-5.5131,0;.8674,-3.5027,0;-.2662,4.5279,0;-2.2569,3.6823,0;-2.2546,2.6823,0;;0,-1.0051,0;1.7348,0,0;1.7348,-1.0051,0;-1.3875,3.1843,0;3.4585,-.7028,0;1.8674,-7.2631,0;-.2601,1.8459,0;.8674,-7.2631,0;.8674,-8.2631,0;.8674,.5075,0;.8674,-1.5027,0;-.6107,5.4667,0;.7191,4.3568,0;-.1326,-2.5027,0;1.8674,-2.5027,0;-.1326,-7.2631,0;-.1326,-8.2631,0;1.8674,-8.2631,0;.8674,-9.2631,0;.8674,-2.5027,0;-.4327,-5.2662,0;2.1675,-5.2662,0;-.4338,-3.7617,0;2.1686,-3.7617,0;-2.7495,3.7678,0;-2.0873,4.1527,0;-2.0828,2.2128,0;-2.7468,2.5946,0;-.4922,-.0878,0;-.1728,.4692,0;-.1701,-1.4753,0;-.4925,-.9187,0;1.9076,.4692,0;2.227,-.0878,0;1.9049,-1.4753,0;3.3721,-.2103,0;3.5449,-1.1953,0;3.951,-.6164,0;1.8674,-7.7631,0;1.8674,-6.7631,0;2.3674,-7.2631,0;.1223,2.168,0;-.6425,1.5238,0;-1.1033,5.5522,0;-.2903,5.8505,0;-.3826,-6.8301,0;1.1895,.8899,0;
Duplicates	DB07624_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07624_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07624_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07624_p7.sdf