CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08270_p7 (7847)

Formula C₂₂H₃₀F₃N₄O₃S

MW 487.56

InChIKey QPXXBNKMAHUXBB-OGXGHBRGNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 63

Number_Heavy_Atoms 33

Number_Rings 2

Number_Bonds 64

Rotat_Bonds 11

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 7

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.07

logP 4.5297

PSA 137.31

MR 121.061

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -105.34951

PM7_Total_Energy_ev -6306.26632

PM7_Electronic_Energy_ev -53254.99395

PM7_Dipole_Debye 21.75772

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.744

PM7_LUMO_Energy_ev -3.225

PM7_COSMO_Area_square_ang 474.84

PM7_COSMO_Volue_cubic_ang 565.26

PM7_Electron_Affinity_ev 3.225

PM7_Ionization_Energy_ev 11.744

PM7_Energy_Gap_ev 8.519

PM7_Global_Hardness_ev 4.2595

PM7_Global_Softness_ev 0.23476933912431036

PM7_Chemical_Potential_ev -7.4845

PM7_Electronigativity_ev 7.4845

PM7_Back_Donation_Energy_ev -1.064875

PM7_Electrophilicity_ev 6.57562392886489

OPENEYE_Name 2-[[(2~{S})-4-methyl-2-[[(1~{S})-2,2,2-trifluoro-1-[4-(4-sulfamoylphenyl)phenyl]ethyl]amino]pentanoyl]amino]ethylammonium

SMILES c1cc(ccc1c2ccc(cc2)S(=O)(=O)N)C(C(F)(F)F)NC(C(=O)NCC[NH3+])CC(C)C

Canonical_SMILES [NH3+]CCNC(=O)[C@H](CC(C)C)N[C@H](C(F)(F)F)c1ccc(cc1)c1ccc(cc1)S(=O)(=O)N

InChI 1/C22H29F3N4O3S/c1-14(2)13-19(21(30)28-12-11-26)29-20(22(23,24)25)17-5-3-15(4-6-17)16-7-9-18(10-8-16)33(27,31)32/h3-10,14,19-20,29H,11-13,26H2,1-2H3,(H,28,30)(H2,27,31,32)/p+1/fC22H30F3N4O3S/h26,28H,27H2/q+1

InChI_3D 1S/C22H29F3N4O3S/c1-14(2)13-19(21(30)28-12-11-26)29-20(22(23,24)25)17-5-3-15(4-6-17)16-7-9-18(10-8-16)33(27,31)32/h3-10,14,19-20,29H,11-13,26H2,1-2H3,(H,28,30)(H2,27,31,32)/p+1/t19-,20-/m0/s1

AuxInfo 1/1/N:14,15,1,2,5,6,3,4,7,8,17,18,16,21,9,10,11,12,20,19,13,22,30,31,32,23,24,25,26,27,28,29,33/E:(1,2)(3,4)(5,6)(7,8)(9,10)(23,24,25)(31,32)/F:m/E:m/CRV:33.6/rA:63cCCCCCCCCCCCCCCCCCCCCCCN+NNNOOOFFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4s9;s5d6;s7d8;;;;;;s17;s11;s13s16;s14s15s16;s19;s17;;s13s18;s19s20;d13;;;s22;s22;s22;s12s24d28d29;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s23;s23;s24;s24;s25;s26;s23;/rC:-.8675,.4975,0;.8675,.4975,0;.8675,-1.4975,0;-.8675,-1.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,-2.5027,0;-.8675,-2.5027,0;;0,-1,0;0,2.0104,0;0,-3.0104,0;-.634,5.1264,0;-2.7321,2.7604,0;-4.0981,3.1264,0;-2.366,4.1264,0;-2.366,7.1264,0;-1.5,6.6264,0;0,3.7604,0;-1.5,4.6264,0;-3.2321,3.6264,0;1,3.7604,0;-3.2321,7.6264,0;0,-5.0104,0;-.634,6.1264,0;-1,3.7604,0;.2321,4.6264,0;1,-4.0104,0;-1,-4.0104,0;1,4.7604,0;1,2.7604,0;2,3.7604,0;0,-4.0104,0;-1.3001,.2469,0;1.3001,.2469,0;1.3001,-1.2469,0;-1.3001,-1.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3012,-2.7514,0;-1.3012,-2.7514,0;-2.299,3.0104,0;-3.1651,2.5104,0;-2.4821,2.3274,0;-3.8481,2.6934,0;-4.3481,3.5594,0;-4.5311,2.8764,0;-2.116,3.6934,0;-2.616,4.5594,0;-2.116,7.5594,0;-2.616,6.6934,0;-1.75,6.1934,0;-1.25,7.0594,0;0,4.2604,0;-1.75,5.0594,0;-3.4821,4.0594,0;-2.9821,8.0594,0;-3.4821,7.1934,0;.433,-5.2604,0;-.433,-5.2604,0;-.201,6.3764,0;-1.25,3.3274,0;-3.6651,7.8764,0;

Duplicates DB08270_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08270_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08270_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08270_p7.sdf

Formula	C₂₂H₃₀F₃N₄O₃S
MW	487.56
InChIKey	QPXXBNKMAHUXBB-OGXGHBRGNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	63
Number_Heavy_Atoms	33
Number_Rings	2
Number_Bonds	64
Rotat_Bonds	11
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	7
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.07
logP	4.5297
PSA	137.31
MR	121.061
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-105.34951
PM7_Total_Energy_ev	-6306.26632
PM7_Electronic_Energy_ev	-53254.99395
PM7_Dipole_Debye	21.75772
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.744
PM7_LUMO_Energy_ev	-3.225
PM7_COSMO_Area_square_ang	474.84
PM7_COSMO_Volue_cubic_ang	565.26
PM7_Electron_Affinity_ev	3.225
PM7_Ionization_Energy_ev	11.744
PM7_Energy_Gap_ev	8.519
PM7_Global_Hardness_ev	4.2595
PM7_Global_Softness_ev	0.23476933912431036
PM7_Chemical_Potential_ev	-7.4845
PM7_Electronigativity_ev	7.4845
PM7_Back_Donation_Energy_ev	-1.064875
PM7_Electrophilicity_ev	6.57562392886489
OPENEYE_Name	2-[[(2~{S})-4-methyl-2-[[(1~{S})-2,2,2-trifluoro-1-[4-(4-sulfamoylphenyl)phenyl]ethyl]amino]pentanoyl]amino]ethylammonium
SMILES	c1cc(ccc1c2ccc(cc2)S(=O)(=O)N)C(C(F)(F)F)NC(C(=O)NCC[NH3+])CC(C)C
Canonical_SMILES	[NH3+]CCNC(=O)[C@H](CC(C)C)N[C@H](C(F)(F)F)c1ccc(cc1)c1ccc(cc1)S(=O)(=O)N
InChI	1/C22H29F3N4O3S/c1-14(2)13-19(21(30)28-12-11-26)29-20(22(23,24)25)17-5-3-15(4-6-17)16-7-9-18(10-8-16)33(27,31)32/h3-10,14,19-20,29H,11-13,26H2,1-2H3,(H,28,30)(H2,27,31,32)/p+1/fC22H30F3N4O3S/h26,28H,27H2/q+1
InChI_3D	1S/C22H29F3N4O3S/c1-14(2)13-19(21(30)28-12-11-26)29-20(22(23,24)25)17-5-3-15(4-6-17)16-7-9-18(10-8-16)33(27,31)32/h3-10,14,19-20,29H,11-13,26H2,1-2H3,(H,28,30)(H2,27,31,32)/p+1/t19-,20-/m0/s1
AuxInfo	1/1/N:14,15,1,2,5,6,3,4,7,8,17,18,16,21,9,10,11,12,20,19,13,22,30,31,32,23,24,25,26,27,28,29,33/E:(1,2)(3,4)(5,6)(7,8)(9,10)(23,24,25)(31,32)/F:m/E:m/CRV:33.6/rA:63cCCCCCCCCCCCCCCCCCCCCCCN+NNNOOOFFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4s9;s5d6;s7d8;;;;;;s17;s11;s13s16;s14s15s16;s19;s17;;s13s18;s19s20;d13;;;s22;s22;s22;s12s24d28d29;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s23;s23;s24;s24;s25;s26;s23;/rC:-.8675,.4975,0;.8675,.4975,0;.8675,-1.4975,0;-.8675,-1.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,-2.5027,0;-.8675,-2.5027,0;;0,-1,0;0,2.0104,0;0,-3.0104,0;-.634,5.1264,0;-2.7321,2.7604,0;-4.0981,3.1264,0;-2.366,4.1264,0;-2.366,7.1264,0;-1.5,6.6264,0;0,3.7604,0;-1.5,4.6264,0;-3.2321,3.6264,0;1,3.7604,0;-3.2321,7.6264,0;0,-5.0104,0;-.634,6.1264,0;-1,3.7604,0;.2321,4.6264,0;1,-4.0104,0;-1,-4.0104,0;1,4.7604,0;1,2.7604,0;2,3.7604,0;0,-4.0104,0;-1.3001,.2469,0;1.3001,.2469,0;1.3001,-1.2469,0;-1.3001,-1.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3012,-2.7514,0;-1.3012,-2.7514,0;-2.299,3.0104,0;-3.1651,2.5104,0;-2.4821,2.3274,0;-3.8481,2.6934,0;-4.3481,3.5594,0;-4.5311,2.8764,0;-2.116,3.6934,0;-2.616,4.5594,0;-2.116,7.5594,0;-2.616,6.6934,0;-1.75,6.1934,0;-1.25,7.0594,0;0,4.2604,0;-1.75,5.0594,0;-3.4821,4.0594,0;-2.9821,8.0594,0;-3.4821,7.1934,0;.433,-5.2604,0;-.433,-5.2604,0;-.201,6.3764,0;-1.25,3.3274,0;-3.6651,7.8764,0;
Duplicates	DB08270_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08270_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08270_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08270_p7.sdf