CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07624_p0 (7104)

Formula C₁₉H₂₆F₃N₃O₄S

MW 449.49

InChIKey YJFULAYRAKPBCY-TWSYTRIPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 58

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.99

logP 3.0736

PSA 112.32

MR 110.656

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -275.13562

PM7_Total_Energy_ev -5998.19659

PM7_Electronic_Energy_ev -47870.60189

PM7_Dipole_Debye 6.66401

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.037

PM7_LUMO_Energy_ev -0.968

PM7_COSMO_Area_square_ang 416.39

PM7_COSMO_Volue_cubic_ang 510.18

PM7_Electron_Affinity_ev 0.968

PM7_Ionization_Energy_ev 9.037

PM7_Energy_Gap_ev 8.069

PM7_Global_Hardness_ev 4.0345

PM7_Global_Softness_ev 0.24786218862312553

PM7_Chemical_Potential_ev -5.0025

PM7_Electronigativity_ev 5.0025

PM7_Back_Donation_Energy_ev -1.008625

PM7_Electrophilicity_ev 3.101376409716198

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-yl]methyl]cyclopropanecarboxamide

SMILES c1cc(ccc1C(C)(C(F)(F)F)O)S(=O)(=O)N2CCN(CC2C)CC3(CC3)C(=O)N

Canonical_SMILES C[C@@H]1CN(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)/f/h23H2

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)/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:56cCCCCCCCCCCCCCCCCCCCNNNOOOOFFFSHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:1.7349,5.0255,0;-.0001,5.0255,0;1.7349,4.0203,0;-.0001,4.0203,0;.8674,5.523,0;.8674,3.5126,0;-.1173,-2.672,0;1.2114,-3.4386,0;1.8539,-2.6723,0;;0,1.0051,0;1.7348,0,0;1.7348,1.0051,0;.8674,-2.4976,0;3.4576,.6979,0;1.8674,6.523,0;.8674,-1.4976,0;.8674,6.523,0;.8674,7.523,0;.8674,-.4976,0;.8674,1.5126,0;-.4586,-3.6119,0;-.7606,-1.9064,0;1.8674,2.5126,0;-.1326,2.5126,0;-.1326,6.523,0;-.1326,7.523,0;1.8674,7.523,0;.8674,8.523,0;.8674,2.5126,0;2.1675,5.2761,0;-.4327,5.2761,0;2.1686,3.7716,0;-.4338,3.7716,0;1.5331,-3.8214,0;.7787,-3.689,0;2.0251,-2.2025,0;2.2869,-2.9223,0;-.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;1.8674,7.023,0;1.8674,6.023,0;2.3674,6.523,0;.3674,-1.4976,0;1.3674,-1.4976,0;-.137,-3.9947,0;-.951,-3.6991,0;-.3826,6.09,0;

Duplicates DB07624_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07624_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07624_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07624_p0.sdf

Formula	C₁₉H₂₆F₃N₃O₄S
MW	449.49
InChIKey	YJFULAYRAKPBCY-TWSYTRIPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	58
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.99
logP	3.0736
PSA	112.32
MR	110.656
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-275.13562
PM7_Total_Energy_ev	-5998.19659
PM7_Electronic_Energy_ev	-47870.60189
PM7_Dipole_Debye	6.66401
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.037
PM7_LUMO_Energy_ev	-0.968
PM7_COSMO_Area_square_ang	416.39
PM7_COSMO_Volue_cubic_ang	510.18
PM7_Electron_Affinity_ev	0.968
PM7_Ionization_Energy_ev	9.037
PM7_Energy_Gap_ev	8.069
PM7_Global_Hardness_ev	4.0345
PM7_Global_Softness_ev	0.24786218862312553
PM7_Chemical_Potential_ev	-5.0025
PM7_Electronigativity_ev	5.0025
PM7_Back_Donation_Energy_ev	-1.008625
PM7_Electrophilicity_ev	3.101376409716198
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-yl]methyl]cyclopropanecarboxamide
SMILES	c1cc(ccc1C(C)(C(F)(F)F)O)S(=O)(=O)N2CCN(CC2C)CC3(CC3)C(=O)N
Canonical_SMILES	C[C@@H]1CN(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)/f/h23H2
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)/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:56cCCCCCCCCCCCCCCCCCCCNNNOOOOFFFSHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:1.7349,5.0255,0;-.0001,5.0255,0;1.7349,4.0203,0;-.0001,4.0203,0;.8674,5.523,0;.8674,3.5126,0;-.1173,-2.672,0;1.2114,-3.4386,0;1.8539,-2.6723,0;;0,1.0051,0;1.7348,0,0;1.7348,1.0051,0;.8674,-2.4976,0;3.4576,.6979,0;1.8674,6.523,0;.8674,-1.4976,0;.8674,6.523,0;.8674,7.523,0;.8674,-.4976,0;.8674,1.5126,0;-.4586,-3.6119,0;-.7606,-1.9064,0;1.8674,2.5126,0;-.1326,2.5126,0;-.1326,6.523,0;-.1326,7.523,0;1.8674,7.523,0;.8674,8.523,0;.8674,2.5126,0;2.1675,5.2761,0;-.4327,5.2761,0;2.1686,3.7716,0;-.4338,3.7716,0;1.5331,-3.8214,0;.7787,-3.689,0;2.0251,-2.2025,0;2.2869,-2.9223,0;-.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;1.8674,7.023,0;1.8674,6.023,0;2.3674,6.523,0;.3674,-1.4976,0;1.3674,-1.4976,0;-.137,-3.9947,0;-.951,-3.6991,0;-.3826,6.09,0;
Duplicates	DB07624_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07624_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07624_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07624_p0.sdf