CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07589_p7 (7057)

Formula C₂₂H₂₇F₃N₃O₄S

MW 486.53

InChIKey DWWVPKCSDHDILN-ZUVDTVCPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 60

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 62

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 7

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.67

logP 3.3221

PSA 131.52

MR 118.028

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -121.11806

PM7_Total_Energy_ev -6373.8095

PM7_Electronic_Energy_ev -55816.14012

PM7_Dipole_Debye 12.29738

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.928

PM7_LUMO_Energy_ev -2.844

PM7_COSMO_Area_square_ang 437.35

PM7_COSMO_Volue_cubic_ang 556.08

PM7_Electron_Affinity_ev 2.844

PM7_Ionization_Energy_ev 11.928

PM7_Energy_Gap_ev 9.084

PM7_Global_Hardness_ev 4.542

PM7_Global_Softness_ev 0.22016732716864817

PM7_Chemical_Potential_ev -7.386

PM7_Electronigativity_ev 7.386

PM7_Back_Donation_Energy_ev -1.1355

PM7_Electrophilicity_ev 6.005393659180977

OPENEYE_Name [1-[[(2~{R})-3-benzylsulfonyl-2-[[(1~{S})-2,2,2-trifluoro-1-(4-hydroxyphenyl)ethyl]amino]propanoyl]amino]cyclopropyl]methylammonium

SMILES c1ccc(cc1)CS(=O)(=O)CC(C(=O)NC2(CC2)C[NH3+])NC(c3ccc(cc3)O)C(F)(F)F

Canonical_SMILES [NH3+]CC1(CC1)NC(=O)[C@H](CS(=O)(=O)Cc1ccccc1)N[C@H](C(F)(F)F)c1ccc(cc1)O

InChI 1/C22H26F3N3O4S/c23-22(24,25)19(16-6-8-17(29)9-7-16)27-18(20(30)28-21(14-26)10-11-21)13-33(31,32)12-15-4-2-1-3-5-15/h1-9,18-19,27,29H,10-14,26H2,(H,28,30)/p+1/fC22H27F3N3O4S/h26,28H/q+1

InChI_3D 1S/C22H26F3N3O4S/c23-22(24,25)19(16-6-8-17(29)9-7-16)27-18(20(30)28-21(14-26)10-11-21)13-33(31,32)12-15-4-2-1-3-5-15/h1-9,18-19,27,29H,10-14,26H2,(H,28,30)/p+1/t18-,19-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,14,15,17,19,18,10,11,12,21,20,13,16,22,30,31,32,23,25,24,29,26,27,28,33/E:(2,3)(4,5)(6,7)(8,9)(10,11)(23,24,25)(31,32)/F:m/E:m/CRV:33.6/rA:60cCCCCCCCCCCCCCCCCCCCCCCN+NNOOOOFFFSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;s14;s14s15;s10;s16;;s11;s13s19;s20;s18;s13s16;s20s21;d13;;;s12;s22;s22;s22;s17s19d27d28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s17;s17;s18;s18;s19;s19;s20;s21;s23;s23;s24;s25;s29;s23;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;3.8801,6.504,0;3.0126,5.0014,0;4.7507,6.0014,0;3.8832,4.4988,0;0,2.0104,0;3.0155,6.0014,0;4.7566,4.9962,0;-1,6.0104,0;-4.191,7.2205,0;-3.4247,7.863,0;-3.25,6.8764,0;0,3.0104,0;-3.5551,5.1532,0;0,5.0104,0;1.5,6.8764,0;0,6.0104,0;2,7.7425,0;-3.7295,4.1685,0;-1.5,6.8764,0;1,6.0104,0;-1.5,5.1444,0;1,4.0104,0;-1,4.0104,0;5.6226,4.4962,0;1.134,8.2425,0;2.866,7.2425,0;2.5,8.6085,0;0,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.8794,7.004,0;2.5793,4.752,0;5.1829,6.2526,0;3.8817,3.9988,0;-4.5738,7.5421,0;-4.4414,6.7877,0;-2.9549,8.0341,0;-3.6747,8.296,0;.5,3.0104,0;-.5,3.0104,0;-4.0475,5.2404,0;-3.0628,5.0661,0;-.5,5.0104,0;.5,5.0104,0;1.067,7.1264,0;0,6.5104,0;-4.2218,4.2557,0;-3.2372,4.0814,0;-1.25,7.3094,0;1.25,5.5774,0;6.0556,4.7462,0;-3.8167,3.6762,0;

Duplicates DB07589_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07589_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07589_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07589_p7.sdf

Formula	C₂₂H₂₇F₃N₃O₄S
MW	486.53
InChIKey	DWWVPKCSDHDILN-ZUVDTVCPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	60
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	62
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	7
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.67
logP	3.3221
PSA	131.52
MR	118.028
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-121.11806
PM7_Total_Energy_ev	-6373.8095
PM7_Electronic_Energy_ev	-55816.14012
PM7_Dipole_Debye	12.29738
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.928
PM7_LUMO_Energy_ev	-2.844
PM7_COSMO_Area_square_ang	437.35
PM7_COSMO_Volue_cubic_ang	556.08
PM7_Electron_Affinity_ev	2.844
PM7_Ionization_Energy_ev	11.928
PM7_Energy_Gap_ev	9.084
PM7_Global_Hardness_ev	4.542
PM7_Global_Softness_ev	0.22016732716864817
PM7_Chemical_Potential_ev	-7.386
PM7_Electronigativity_ev	7.386
PM7_Back_Donation_Energy_ev	-1.1355
PM7_Electrophilicity_ev	6.005393659180977
OPENEYE_Name	[1-[[(2~{R})-3-benzylsulfonyl-2-[[(1~{S})-2,2,2-trifluoro-1-(4-hydroxyphenyl)ethyl]amino]propanoyl]amino]cyclopropyl]methylammonium
SMILES	c1ccc(cc1)CS(=O)(=O)CC(C(=O)NC2(CC2)C[NH3+])NC(c3ccc(cc3)O)C(F)(F)F
Canonical_SMILES	[NH3+]CC1(CC1)NC(=O)[C@H](CS(=O)(=O)Cc1ccccc1)N[C@H](C(F)(F)F)c1ccc(cc1)O
InChI	1/C22H26F3N3O4S/c23-22(24,25)19(16-6-8-17(29)9-7-16)27-18(20(30)28-21(14-26)10-11-21)13-33(31,32)12-15-4-2-1-3-5-15/h1-9,18-19,27,29H,10-14,26H2,(H,28,30)/p+1/fC22H27F3N3O4S/h26,28H/q+1
InChI_3D	1S/C22H26F3N3O4S/c23-22(24,25)19(16-6-8-17(29)9-7-16)27-18(20(30)28-21(14-26)10-11-21)13-33(31,32)12-15-4-2-1-3-5-15/h1-9,18-19,27,29H,10-14,26H2,(H,28,30)/p+1/t18-,19-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,14,15,17,19,18,10,11,12,21,20,13,16,22,30,31,32,23,25,24,29,26,27,28,33/E:(2,3)(4,5)(6,7)(8,9)(10,11)(23,24,25)(31,32)/F:m/E:m/CRV:33.6/rA:60cCCCCCCCCCCCCCCCCCCCCCCN+NNOOOOFFFSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;s14;s14s15;s10;s16;;s11;s13s19;s20;s18;s13s16;s20s21;d13;;;s12;s22;s22;s22;s17s19d27d28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s17;s17;s18;s18;s19;s19;s20;s21;s23;s23;s24;s25;s29;s23;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;3.8801,6.504,0;3.0126,5.0014,0;4.7507,6.0014,0;3.8832,4.4988,0;0,2.0104,0;3.0155,6.0014,0;4.7566,4.9962,0;-1,6.0104,0;-4.191,7.2205,0;-3.4247,7.863,0;-3.25,6.8764,0;0,3.0104,0;-3.5551,5.1532,0;0,5.0104,0;1.5,6.8764,0;0,6.0104,0;2,7.7425,0;-3.7295,4.1685,0;-1.5,6.8764,0;1,6.0104,0;-1.5,5.1444,0;1,4.0104,0;-1,4.0104,0;5.6226,4.4962,0;1.134,8.2425,0;2.866,7.2425,0;2.5,8.6085,0;0,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.8794,7.004,0;2.5793,4.752,0;5.1829,6.2526,0;3.8817,3.9988,0;-4.5738,7.5421,0;-4.4414,6.7877,0;-2.9549,8.0341,0;-3.6747,8.296,0;.5,3.0104,0;-.5,3.0104,0;-4.0475,5.2404,0;-3.0628,5.0661,0;-.5,5.0104,0;.5,5.0104,0;1.067,7.1264,0;0,6.5104,0;-4.2218,4.2557,0;-3.2372,4.0814,0;-1.25,7.3094,0;1.25,5.5774,0;6.0556,4.7462,0;-3.8167,3.6762,0;
Duplicates	DB07589_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07589_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07589_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07589_p7.sdf