CompChem-Database: compound details

CompChem-Database: details for selected entry

DB17131_p7 (13363)

Formula C₂₂H₂₇F₂N₆O₂S

MW 477.55

InChIKey HGYTYZKWKUXRKA-DOLYZABDNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 60

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 64

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 8

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.89

logP 2.6068

PSA 137.52

MR 128.534

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 53.06035

PM7_Total_Energy_ev -5875.70092

PM7_Electronic_Energy_ev -50650.1362

PM7_Dipole_Debye 35.17713

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.24

PM7_LUMO_Energy_ev -3.855

PM7_COSMO_Area_square_ang 443.05

PM7_COSMO_Volue_cubic_ang 528.47

PM7_Electron_Affinity_ev 3.855

PM7_Ionization_Energy_ev 10.24

PM7_Energy_Gap_ev 6.385

PM7_Global_Hardness_ev 3.1925

PM7_Global_Softness_ev 0.31323414252153486

PM7_Chemical_Potential_ev -7.0475

PM7_Electronigativity_ev 7.0475

PM7_Back_Donation_Energy_ev -0.798125

PM7_Electrophilicity_ev 7.778740211433046

OPENEYE_Name [(4~{S})-8-[5-(1-acetyl-3,3-difluoro-indolin-4-yl)sulfanyl-6-amino-pyrazin-2-yl]-2-oxa-8-azaspiro[4.5]decan-4-yl]ammonium

SMILES c1cc2c(c(c1)Sc3c(nc(cn3)N4CCC5(CC4)COCC5[NH3+])N)C(CN2C(=O)C)(F)F

Canonical_SMILES [NH3+][C@@H]1COCC21CCN(CC2)c1cnc(c(n1)N)Sc1cccc2c1C(F)(F)CN2C(=O)C

InChI 1/C22H26F2N6O2S/c1-13(31)30-11-22(23,24)18-14(30)3-2-4-15(18)33-20-19(26)28-17(9-27-20)29-7-5-21(6-8-29)12-32-10-16(21)25/h2-4,9,16H,5-8,10-12,25H2,1H3,(H2,26,28)/p+1/fC22H27F2N6O2S/h25H,26H2/q+1

InChI_3D 1S/C22H26F2N6O2S/c1-13(31)30-11-22(23,24)18-14(30)3-2-4-15(18)33-20-19(26)28-17(9-27-20)29-7-5-21(6-8-29)12-32-10-16(21)25/h2-4,9,16H,5-8,10-12,25H2,1H3,(H2,26,28)/p+1/t16-/m1/s1

AuxInfo 1/1/N:22,1,2,3,12,13,14,15,4,17,16,18,11,6,7,19,8,5,9,10,21,20,31,32,28,27,23,24,26,25,29,30,33/E:(5,6)(7,8)(23,24)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCNNNNNN+OOFFSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2d5;d3s5;d4;;s9;;;;s12;s13;;;;s17;s5s16;s12s13s18s19;s11;s4d10;s8d9;s6s11s16;s8s14s15;s9;s19;d11;s17s18;s20;s20;s7s10;s1;s2;s3;s4;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s22;s22;s22;s27;s27;s28;s28;s28;/rC:-4.5188,2.5897,0;-5.5246,2.5905,0;-4.0115,1.7213,0;-1.505,.8676,0;-5.5098,.8445,0;-6.0178,1.714,0;-4.5098,.8536,0;-1,-.0014,0;-2.5,-.873,0;-3.0049,-.0039,0;-7.7483,2.1647,0;1.5163,-.869,0;1.5163,.8746,0;.5073,-.869,0;.5073,.8746,0;-7.1019,.4974,0;3.57,.5074,0;2.617,-.8182,0;2.6088,.8144,0;-6.1798,.0925,0;2.0197,-.0049,0;-8.6977,1.8508,0;-2.5099,.8707,0;-1.5,-.8674,0;-7.0017,1.4994,0;;-2.9964,-1.7411,0;3.3126,2.4166,0;-7.5454,3.1439,0;3.575,-.5016,0;-6.6753,-.7761,0;-5.3677,-.491,0;-4.0049,-.0096,0;-4.2698,3.0233,0;-5.7768,3.0222,0;-3.5115,1.7231,0;-1.2549,1.3006,0;1.9857,-1.0412,0;1.4288,-1.3613,0;1.4301,1.3671,0;1.9866,1.0444,0;.5949,-1.3613,0;.038,-1.0415,0;.0377,1.0462,0;.5945,1.3669,0;-7.5915,.5989,0;-7.254,.0211,0;3.6715,.997,0;4.0675,.4576,0;2.8227,-1.2739,0;2.1853,-1.0704,0;2.1746,1.0622,0;-8.8547,2.3256,0;-8.5408,1.3761,0;-9.1725,1.6939,0;-3.4964,-1.7431,0;-2.7446,-2.173,0;3.7704,2.2155,0;2.8548,2.6177,0;3.5137,2.8744,0;

Duplicates DB17131_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17131_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17131_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17131_p7.sdf

Formula	C₂₂H₂₇F₂N₆O₂S
MW	477.55
InChIKey	HGYTYZKWKUXRKA-DOLYZABDNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	60
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	64
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	8
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.89
logP	2.6068
PSA	137.52
MR	128.534
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	53.06035
PM7_Total_Energy_ev	-5875.70092
PM7_Electronic_Energy_ev	-50650.1362
PM7_Dipole_Debye	35.17713
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.24
PM7_LUMO_Energy_ev	-3.855
PM7_COSMO_Area_square_ang	443.05
PM7_COSMO_Volue_cubic_ang	528.47
PM7_Electron_Affinity_ev	3.855
PM7_Ionization_Energy_ev	10.24
PM7_Energy_Gap_ev	6.385
PM7_Global_Hardness_ev	3.1925
PM7_Global_Softness_ev	0.31323414252153486
PM7_Chemical_Potential_ev	-7.0475
PM7_Electronigativity_ev	7.0475
PM7_Back_Donation_Energy_ev	-0.798125
PM7_Electrophilicity_ev	7.778740211433046
OPENEYE_Name	[(4~{S})-8-[5-(1-acetyl-3,3-difluoro-indolin-4-yl)sulfanyl-6-amino-pyrazin-2-yl]-2-oxa-8-azaspiro[4.5]decan-4-yl]ammonium
SMILES	c1cc2c(c(c1)Sc3c(nc(cn3)N4CCC5(CC4)COCC5[NH3+])N)C(CN2C(=O)C)(F)F
Canonical_SMILES	[NH3+][C@@H]1COCC21CCN(CC2)c1cnc(c(n1)N)Sc1cccc2c1C(F)(F)CN2C(=O)C
InChI	1/C22H26F2N6O2S/c1-13(31)30-11-22(23,24)18-14(30)3-2-4-15(18)33-20-19(26)28-17(9-27-20)29-7-5-21(6-8-29)12-32-10-16(21)25/h2-4,9,16H,5-8,10-12,25H2,1H3,(H2,26,28)/p+1/fC22H27F2N6O2S/h25H,26H2/q+1
InChI_3D	1S/C22H26F2N6O2S/c1-13(31)30-11-22(23,24)18-14(30)3-2-4-15(18)33-20-19(26)28-17(9-27-20)29-7-5-21(6-8-29)12-32-10-16(21)25/h2-4,9,16H,5-8,10-12,25H2,1H3,(H2,26,28)/p+1/t16-/m1/s1
AuxInfo	1/1/N:22,1,2,3,12,13,14,15,4,17,16,18,11,6,7,19,8,5,9,10,21,20,31,32,28,27,23,24,26,25,29,30,33/E:(5,6)(7,8)(23,24)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCNNNNNN+OOFFSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2d5;d3s5;d4;;s9;;;;s12;s13;;;;s17;s5s16;s12s13s18s19;s11;s4d10;s8d9;s6s11s16;s8s14s15;s9;s19;d11;s17s18;s20;s20;s7s10;s1;s2;s3;s4;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s22;s22;s22;s27;s27;s28;s28;s28;/rC:-4.5188,2.5897,0;-5.5246,2.5905,0;-4.0115,1.7213,0;-1.505,.8676,0;-5.5098,.8445,0;-6.0178,1.714,0;-4.5098,.8536,0;-1,-.0014,0;-2.5,-.873,0;-3.0049,-.0039,0;-7.7483,2.1647,0;1.5163,-.869,0;1.5163,.8746,0;.5073,-.869,0;.5073,.8746,0;-7.1019,.4974,0;3.57,.5074,0;2.617,-.8182,0;2.6088,.8144,0;-6.1798,.0925,0;2.0197,-.0049,0;-8.6977,1.8508,0;-2.5099,.8707,0;-1.5,-.8674,0;-7.0017,1.4994,0;;-2.9964,-1.7411,0;3.3126,2.4166,0;-7.5454,3.1439,0;3.575,-.5016,0;-6.6753,-.7761,0;-5.3677,-.491,0;-4.0049,-.0096,0;-4.2698,3.0233,0;-5.7768,3.0222,0;-3.5115,1.7231,0;-1.2549,1.3006,0;1.9857,-1.0412,0;1.4288,-1.3613,0;1.4301,1.3671,0;1.9866,1.0444,0;.5949,-1.3613,0;.038,-1.0415,0;.0377,1.0462,0;.5945,1.3669,0;-7.5915,.5989,0;-7.254,.0211,0;3.6715,.997,0;4.0675,.4576,0;2.8227,-1.2739,0;2.1853,-1.0704,0;2.1746,1.0622,0;-8.8547,2.3256,0;-8.5408,1.3761,0;-9.1725,1.6939,0;-3.4964,-1.7431,0;-2.7446,-2.173,0;3.7704,2.2155,0;2.8548,2.6177,0;3.5137,2.8744,0;
Duplicates	DB17131_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17131_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17131_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17131_p7.sdf