CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06040_p7 (5632)

Formula C₂₀H₂₃F₂N₄O₂S

MW 421.49

InChIKey LLXISKGBWFTGEI-HTBQOBOYNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 52

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 54

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 6

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 6.31

logP 2.537

PSA 98.08

MR 117.177

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 96.77072

PM7_Total_Energy_ev -5201.12766

PM7_Electronic_Energy_ev -43764.87932

PM7_Dipole_Debye 20.80773

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.985

PM7_LUMO_Energy_ev -3.611

PM7_COSMO_Area_square_ang 400.76

PM7_COSMO_Volue_cubic_ang 484.3

PM7_Electron_Affinity_ev 3.611

PM7_Ionization_Energy_ev 10.985

PM7_Energy_Gap_ev 7.374

PM7_Global_Hardness_ev 3.687

PM7_Global_Softness_ev 0.27122321670735017

PM7_Chemical_Potential_ev -7.298

PM7_Electronigativity_ev 7.298

PM7_Back_Donation_Energy_ev -0.92175

PM7_Electrophilicity_ev 7.222783292649851

OPENEYE_Name 3-[(2~{S})-5-(2,5-difluorophenyl)-3-[methoxy(methyl)carbamoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]propylammonium

SMILES c1ccc(cc1)C2(N(N=C(S2)c3cc(ccc3F)F)C(=O)N(C)OC)CCC[NH3+]

Canonical_SMILES CON(C(=O)N1N=C(S[C@@]1(CCC[NH3+])c1ccccc1)c1cc(F)ccc1F)C

InChI 1/C20H22F2N4O2S/c1-25(28-2)19(27)26-20(11-6-12-23,14-7-4-3-5-8-14)29-18(24-26)16-13-15(21)9-10-17(16)22/h3-5,7-10,13H,6,11-12,23H2,1-2H3/p+1/fC20H23F2N4O2S/h23H/q+1

InChI_3D 1S/C20H22F2N4O2S/c1-25(28-2)19(27)26-20(11-6-12-23,14-7-4-3-5-8-14)29-18(24-26)16-13-15(21)9-10-17(16)22/h3-5,7-10,13H,6,11-12,23H2,1-2H3/p+1/t20-/m0/s1

AuxInfo 1/1/N:16,17,1,2,3,19,4,5,6,7,18,20,8,10,11,9,12,13,14,15,27,28,23,21,24,22,25,26,29/E:(4,5)(7,8)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCCNNN+NOOFFSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;s8;d4s5;s6d8;s7d9;s9;;s10;;;s15;s18;s19;d13;s14s15s21;s20;s14s16;d14;s17s24;s11;s12;s13s15;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s23;s23;s23;/rC:3.5035,3.2546,0;4.0051,2.3895,0;2.5034,3.2586,0;3.5015,1.5195,0;1.9999,2.3886,0;-2.8612,.919,0;-2.1165,1.5941,0;-1.6959,-.3665,0;-.9512,.3086,0;2.4964,1.5146,0;-2.6472,-.0579,0;-1.1577,1.2923,0;;1.8948,-1.7615,0;1.6198,0,0;.4923,-2.7779,0;3.0684,-3.381,0;3.2173,-.7146,0;4.1301,-1.1229,0;5.0429,-1.5312,0;.3065,-.9518,0;1.308,-.9518,0;5.9558,-1.9395,0;1.487,-2.6746,0;2.8895,-1.6582,0;2.0738,-3.4843,0;-3.388,-.7295,0;-.4168,1.964,0;.8073,.5908,0;3.7539,3.6873,0;4.5051,2.3897,0;2.2545,3.6922,0;3.7524,1.0869,0;1.4999,2.3906,0;-3.3375,1.0712,0;-2.2235,2.0825,0;-1.591,-.8554,0;.4407,-2.2806,0;.544,-3.2752,0;-.005,-2.8296,0;3.1201,-3.8783,0;3.0168,-2.8837,0;3.5657,-3.3293,0;3.4214,-.2581,0;3.0131,-1.171,0;4.3343,-.6665,0;3.9259,-1.5793,0;5.2471,-1.0748,0;4.8388,-1.9876,0;6.1599,-1.4831,0;5.7516,-2.396,0;6.4122,-2.1437,0;

Duplicates DB06040_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06040_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06040_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06040_p7.sdf

Formula	C₂₀H₂₃F₂N₄O₂S
MW	421.49
InChIKey	LLXISKGBWFTGEI-HTBQOBOYNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	52
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	54
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	6
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	6.31
logP	2.537
PSA	98.08
MR	117.177
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	96.77072
PM7_Total_Energy_ev	-5201.12766
PM7_Electronic_Energy_ev	-43764.87932
PM7_Dipole_Debye	20.80773
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.985
PM7_LUMO_Energy_ev	-3.611
PM7_COSMO_Area_square_ang	400.76
PM7_COSMO_Volue_cubic_ang	484.3
PM7_Electron_Affinity_ev	3.611
PM7_Ionization_Energy_ev	10.985
PM7_Energy_Gap_ev	7.374
PM7_Global_Hardness_ev	3.687
PM7_Global_Softness_ev	0.27122321670735017
PM7_Chemical_Potential_ev	-7.298
PM7_Electronigativity_ev	7.298
PM7_Back_Donation_Energy_ev	-0.92175
PM7_Electrophilicity_ev	7.222783292649851
OPENEYE_Name	3-[(2~{S})-5-(2,5-difluorophenyl)-3-[methoxy(methyl)carbamoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]propylammonium
SMILES	c1ccc(cc1)C2(N(N=C(S2)c3cc(ccc3F)F)C(=O)N(C)OC)CCC[NH3+]
Canonical_SMILES	CON(C(=O)N1N=C(S[C@@]1(CCC[NH3+])c1ccccc1)c1cc(F)ccc1F)C
InChI	1/C20H22F2N4O2S/c1-25(28-2)19(27)26-20(11-6-12-23,14-7-4-3-5-8-14)29-18(24-26)16-13-15(21)9-10-17(16)22/h3-5,7-10,13H,6,11-12,23H2,1-2H3/p+1/fC20H23F2N4O2S/h23H/q+1
InChI_3D	1S/C20H22F2N4O2S/c1-25(28-2)19(27)26-20(11-6-12-23,14-7-4-3-5-8-14)29-18(24-26)16-13-15(21)9-10-17(16)22/h3-5,7-10,13H,6,11-12,23H2,1-2H3/p+1/t20-/m0/s1
AuxInfo	1/1/N:16,17,1,2,3,19,4,5,6,7,18,20,8,10,11,9,12,13,14,15,27,28,23,21,24,22,25,26,29/E:(4,5)(7,8)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCCNNN+NOOFFSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;s8;d4s5;s6d8;s7d9;s9;;s10;;;s15;s18;s19;d13;s14s15s21;s20;s14s16;d14;s17s24;s11;s12;s13s15;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s23;s23;s23;/rC:3.5035,3.2546,0;4.0051,2.3895,0;2.5034,3.2586,0;3.5015,1.5195,0;1.9999,2.3886,0;-2.8612,.919,0;-2.1165,1.5941,0;-1.6959,-.3665,0;-.9512,.3086,0;2.4964,1.5146,0;-2.6472,-.0579,0;-1.1577,1.2923,0;;1.8948,-1.7615,0;1.6198,0,0;.4923,-2.7779,0;3.0684,-3.381,0;3.2173,-.7146,0;4.1301,-1.1229,0;5.0429,-1.5312,0;.3065,-.9518,0;1.308,-.9518,0;5.9558,-1.9395,0;1.487,-2.6746,0;2.8895,-1.6582,0;2.0738,-3.4843,0;-3.388,-.7295,0;-.4168,1.964,0;.8073,.5908,0;3.7539,3.6873,0;4.5051,2.3897,0;2.2545,3.6922,0;3.7524,1.0869,0;1.4999,2.3906,0;-3.3375,1.0712,0;-2.2235,2.0825,0;-1.591,-.8554,0;.4407,-2.2806,0;.544,-3.2752,0;-.005,-2.8296,0;3.1201,-3.8783,0;3.0168,-2.8837,0;3.5657,-3.3293,0;3.4214,-.2581,0;3.0131,-1.171,0;4.3343,-.6665,0;3.9259,-1.5793,0;5.2471,-1.0748,0;4.8388,-1.9876,0;6.1599,-1.4831,0;5.7516,-2.396,0;6.4122,-2.1437,0;
Duplicates	DB06040_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06040_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06040_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06040_p7.sdf