CompChem-Database: compound details

CompChem-Database: details for selected entry

DB17131_p0 (13362)

Formula C₂₂H₂₆F₂N₆O₂S

MW 476.55

InChIKey HGYTYZKWKUXRKA-CKFYMFOVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 63

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 8

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.89

logP 4.0239

PSA 135.9

MR 127.276

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -103.47671

PM7_Total_Energy_ev -5869.17616

PM7_Electronic_Energy_ev -50648.79461

PM7_Dipole_Debye 4.31546

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.266

PM7_LUMO_Energy_ev -0.679

PM7_COSMO_Area_square_ang 440.53

PM7_COSMO_Volue_cubic_ang 532.31

PM7_Electron_Affinity_ev 0.679

PM7_Ionization_Energy_ev 8.266

PM7_Energy_Gap_ev 7.587

PM7_Global_Hardness_ev 3.7935

PM7_Global_Softness_ev 0.26360880453407143

PM7_Chemical_Potential_ev -4.4725

PM7_Electronigativity_ev 4.4725

PM7_Back_Donation_Energy_ev -0.948375

PM7_Electrophilicity_ev 2.6365172334255966

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

SMILES c1cc2c(c(c1)Sc3c(nc(cn3)N4CCC5(CC4)COCC5N)N)C(CN2C(=O)C)(F)F

Canonical_SMILES N[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)/f/h26H2

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)/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:59cCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOFFSHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;3.0167,2.8197,0;3.8096,2.4714,0;

Duplicates DB17131_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17131_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17131_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17131_p0.sdf

Formula	C₂₂H₂₆F₂N₆O₂S
MW	476.55
InChIKey	HGYTYZKWKUXRKA-CKFYMFOVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	63
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	8
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.89
logP	4.0239
PSA	135.9
MR	127.276
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-103.47671
PM7_Total_Energy_ev	-5869.17616
PM7_Electronic_Energy_ev	-50648.79461
PM7_Dipole_Debye	4.31546
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.266
PM7_LUMO_Energy_ev	-0.679
PM7_COSMO_Area_square_ang	440.53
PM7_COSMO_Volue_cubic_ang	532.31
PM7_Electron_Affinity_ev	0.679
PM7_Ionization_Energy_ev	8.266
PM7_Energy_Gap_ev	7.587
PM7_Global_Hardness_ev	3.7935
PM7_Global_Softness_ev	0.26360880453407143
PM7_Chemical_Potential_ev	-4.4725
PM7_Electronigativity_ev	4.4725
PM7_Back_Donation_Energy_ev	-0.948375
PM7_Electrophilicity_ev	2.6365172334255966
OPENEYE_Name	1-[4-[3-amino-5-[(4~{S})-4-amino-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-3,3-difluoro-indolin-1-yl]ethanone
SMILES	c1cc2c(c(c1)Sc3c(nc(cn3)N4CCC5(CC4)COCC5N)N)C(CN2C(=O)C)(F)F
Canonical_SMILES	N[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)/f/h26H2
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)/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:59cCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOFFSHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;3.0167,2.8197,0;3.8096,2.4714,0;
Duplicates	DB17131_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17131_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17131_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17131_p0.sdf