CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15382_p7 (12427)

Formula C₂₅H₂₄FN₈O₂S₂

MW 551.64

InChIKey ODIUNTQOXRXOIV-IXIIYAFBNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 62

Number_Heavy_Atoms 38

Number_Rings 6

Number_Bonds 67

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 10

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 4.37

logP 4.761

PSA 164.31

MR 148.202

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 231.85574

PM7_Total_Energy_ev -6283.99557

PM7_Electronic_Energy_ev -53164.3035

PM7_Dipole_Debye 36.33023

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.158

PM7_LUMO_Energy_ev -3.783

PM7_COSMO_Area_square_ang 529.3

PM7_COSMO_Volue_cubic_ang 606.16

PM7_Electron_Affinity_ev 3.783

PM7_Ionization_Energy_ev 10.158

PM7_Energy_Gap_ev 6.375

PM7_Global_Hardness_ev 3.1875

PM7_Global_Softness_ev 0.3137254901960784

PM7_Chemical_Potential_ev -6.9705

PM7_Electronigativity_ev 6.9705

PM7_Back_Donation_Energy_ev -0.796875

PM7_Electrophilicity_ev 7.621626705882353

OPENEYE_Name 1-[6-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]-3-(2-morpholin-4-ium-4-ylethyl)urea

SMILES c1cc(ccc1c2ccc3nnc(n3n2)Sc4ccc5c(c4)sc(n5)NC(=O)NCC[NH+]6CCOCC6)F

Canonical_SMILES O=C(Nc1nc2c(s1)cc(cc2)Sc1nnc2n1nc(cc2)c1ccc(cc1)F)NCC[NH+]1CCOCC1

InChI 1/C25H23FN8O2S2/c26-17-3-1-16(2-4-17)19-7-8-22-30-31-25(34(22)32-19)37-18-5-6-20-21(15-18)38-24(28-20)29-23(35)27-9-10-33-11-13-36-14-12-33/h1-8,15H,9-14H2,(H2,27,28,29,35)/p+1/fC25H24FN8O2S2/h27,29,33H/q+1

InChI_3D 1S/C25H23FN8O2S2/c26-17-3-1-16(2-4-17)19-7-8-22-30-31-25(34(22)32-19)37-18-5-6-20-21(15-18)38-24(28-20)29-23(35)27-9-10-33-11-13-36-14-12-33/h1-8,15H,9-14H2,(H2,27,28,29,35)/p+1

AuxInfo 1/1/N:1,2,4,5,6,3,17,16,25,24,20,21,22,23,7,8,10,12,18,9,11,13,19,15,14,36,33,26,32,27,28,29,31,30,34,35,38,37/E:(1,2)(3,4)(11,12)(13,14)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+NNOOFSSHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3;s4d5;s7d9;s6d7;;;;s13;d16;s8s17;;;;s20;s21;;s24;s9d15;d13;d14s27;d18;s13s14s29;s20s21s24;s15s19;s19s25;d19;s22s23;s10;s11s15;s12s14;s1;s2;s3;s4;s5;s6;s7;s16;s17;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s32;s33;s31;/rC:-3.5879,4.2573,0;-5.2372,3.7186,0;.868,-.4978,0;-3.9,5.2128,0;-5.5492,4.6742,0;;.868,1.5138,0;-4.2581,3.515,0;1.736,-.0012,0;-4.8822,5.4261,0;1.736,1.0058,0;0,1.0058,0;-3.325,.6572,0;-1.732,1.0007,0;3.2858,.5023,0;-4.3105,.8577,0;-4.6185,1.815,0;-3.9476,2.5644,0;4.7859,-.3636,0;8.4296,-4.2509,0;6.7207,-3.9513,0;8.2561,-5.241,0;6.5471,-4.9414,0;6.786,-2.0956,0;6.2859,-1.2296,0;2.6938,-.3125,0;-2.8188,-.2134,0;-1.8344,-.0013,0;-2.9688,2.3565,0;-2.6533,1.4076,0;7.661,-3.6111,0;4.2858,.5024,0;5.7859,-.3636,0;4.2859,-1.2297,0;7.314,-5.5913,0;-5.1927,6.3767,0;2.6938,1.3169,0;-.8675,1.5032,0;-3.0988,4.1533,0;-5.5706,3.3461,0;.8677,-.9978,0;-3.5649,5.5839,0;-6.0388,4.776,0;-.4327,-.2506,0;.868,2.0138,0;-4.644,.4851,0;-5.1076,1.919,0;8.6783,-3.8171,0;8.8998,-4.4209,0;6.2207,-3.9514,0;6.6343,-3.4588,0;8.7561,-5.2395,0;8.3454,-5.7329,0;6.2959,-5.3737,0;6.0775,-4.77,0;7.219,-1.8455,0;6.353,-2.3456,0;5.8529,-1.4796,0;6.7189,-.9795,0;4.5358,.9354,0;6.0358,.0694,0;8.0434,-3.2889,0;

Duplicates DB15382_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15382_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15382_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15382_p7.sdf

Formula	C₂₅H₂₄FN₈O₂S₂
MW	551.64
InChIKey	ODIUNTQOXRXOIV-IXIIYAFBNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	62
Number_Heavy_Atoms	38
Number_Rings	6
Number_Bonds	67
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	10
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	4.37
logP	4.761
PSA	164.31
MR	148.202
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	231.85574
PM7_Total_Energy_ev	-6283.99557
PM7_Electronic_Energy_ev	-53164.3035
PM7_Dipole_Debye	36.33023
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.158
PM7_LUMO_Energy_ev	-3.783
PM7_COSMO_Area_square_ang	529.3
PM7_COSMO_Volue_cubic_ang	606.16
PM7_Electron_Affinity_ev	3.783
PM7_Ionization_Energy_ev	10.158
PM7_Energy_Gap_ev	6.375
PM7_Global_Hardness_ev	3.1875
PM7_Global_Softness_ev	0.3137254901960784
PM7_Chemical_Potential_ev	-6.9705
PM7_Electronigativity_ev	6.9705
PM7_Back_Donation_Energy_ev	-0.796875
PM7_Electrophilicity_ev	7.621626705882353
OPENEYE_Name	1-[6-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]-3-(2-morpholin-4-ium-4-ylethyl)urea
SMILES	c1cc(ccc1c2ccc3nnc(n3n2)Sc4ccc5c(c4)sc(n5)NC(=O)NCC[NH+]6CCOCC6)F
Canonical_SMILES	O=C(Nc1nc2c(s1)cc(cc2)Sc1nnc2n1nc(cc2)c1ccc(cc1)F)NCC[NH+]1CCOCC1
InChI	1/C25H23FN8O2S2/c26-17-3-1-16(2-4-17)19-7-8-22-30-31-25(34(22)32-19)37-18-5-6-20-21(15-18)38-24(28-20)29-23(35)27-9-10-33-11-13-36-14-12-33/h1-8,15H,9-14H2,(H2,27,28,29,35)/p+1/fC25H24FN8O2S2/h27,29,33H/q+1
InChI_3D	1S/C25H23FN8O2S2/c26-17-3-1-16(2-4-17)19-7-8-22-30-31-25(34(22)32-19)37-18-5-6-20-21(15-18)38-24(28-20)29-23(35)27-9-10-33-11-13-36-14-12-33/h1-8,15H,9-14H2,(H2,27,28,29,35)/p+1
AuxInfo	1/1/N:1,2,4,5,6,3,17,16,25,24,20,21,22,23,7,8,10,12,18,9,11,13,19,15,14,36,33,26,32,27,28,29,31,30,34,35,38,37/E:(1,2)(3,4)(11,12)(13,14)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+NNOOFSSHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3;s4d5;s7d9;s6d7;;;;s13;d16;s8s17;;;;s20;s21;;s24;s9d15;d13;d14s27;d18;s13s14s29;s20s21s24;s15s19;s19s25;d19;s22s23;s10;s11s15;s12s14;s1;s2;s3;s4;s5;s6;s7;s16;s17;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s32;s33;s31;/rC:-3.5879,4.2573,0;-5.2372,3.7186,0;.868,-.4978,0;-3.9,5.2128,0;-5.5492,4.6742,0;;.868,1.5138,0;-4.2581,3.515,0;1.736,-.0012,0;-4.8822,5.4261,0;1.736,1.0058,0;0,1.0058,0;-3.325,.6572,0;-1.732,1.0007,0;3.2858,.5023,0;-4.3105,.8577,0;-4.6185,1.815,0;-3.9476,2.5644,0;4.7859,-.3636,0;8.4296,-4.2509,0;6.7207,-3.9513,0;8.2561,-5.241,0;6.5471,-4.9414,0;6.786,-2.0956,0;6.2859,-1.2296,0;2.6938,-.3125,0;-2.8188,-.2134,0;-1.8344,-.0013,0;-2.9688,2.3565,0;-2.6533,1.4076,0;7.661,-3.6111,0;4.2858,.5024,0;5.7859,-.3636,0;4.2859,-1.2297,0;7.314,-5.5913,0;-5.1927,6.3767,0;2.6938,1.3169,0;-.8675,1.5032,0;-3.0988,4.1533,0;-5.5706,3.3461,0;.8677,-.9978,0;-3.5649,5.5839,0;-6.0388,4.776,0;-.4327,-.2506,0;.868,2.0138,0;-4.644,.4851,0;-5.1076,1.919,0;8.6783,-3.8171,0;8.8998,-4.4209,0;6.2207,-3.9514,0;6.6343,-3.4588,0;8.7561,-5.2395,0;8.3454,-5.7329,0;6.2959,-5.3737,0;6.0775,-4.77,0;7.219,-1.8455,0;6.353,-2.3456,0;5.8529,-1.4796,0;6.7189,-.9795,0;4.5358,.9354,0;6.0358,.0694,0;8.0434,-3.2889,0;
Duplicates	DB15382_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15382_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15382_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15382_p7.sdf