CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07666_p7 (7148)

Formula C₂₁H₂₀F₃N₄O₂S

MW 449.47

InChIKey OAWGQHXWGXOUKV-KFKUGBETNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 51

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 6

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.12

logP 3.3245

PSA 99.18

MR 113.53

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 40.81199

PM7_Total_Energy_ev -5750.32588

PM7_Electronic_Energy_ev -44013.40117

PM7_Dipole_Debye 20.65798

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.051

PM7_LUMO_Energy_ev -4.017

PM7_COSMO_Area_square_ang 425.12

PM7_COSMO_Volue_cubic_ang 483.54

PM7_Electron_Affinity_ev 4.017

PM7_Ionization_Energy_ev 12.051

PM7_Energy_Gap_ev 8.034

PM7_Global_Hardness_ev 4.017

PM7_Global_Softness_ev 0.24894199651481205

PM7_Chemical_Potential_ev -8.034

PM7_Electronigativity_ev 8.034

PM7_Back_Donation_Energy_ev -1.00425

PM7_Electrophilicity_ev 8.034

OPENEYE_Name [(1~{R},3~{R},4~{S})-1-[6-(3-methylsulfonylphenyl)pyrimidin-4-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-yl]ammonium

SMILES c1cc(cc(c1)S(=O)(=O)C)c2cc(ncn2)N3CC(C(C3)[NH3+])c4cc(c(cc4F)F)F

Canonical_SMILES [NH3+][C@H]1CN(C[C@@H]1c1cc(F)c(cc1F)F)c1ncnc(c1)c1cccc(c1)S(=O)(=O)C

InChI 1/C21H19F3N4O2S/c1-31(29,30)13-4-2-3-12(5-13)20-8-21(27-11-26-20)28-9-15(19(25)10-28)14-6-17(23)18(24)7-16(14)22/h2-8,11,15,19H,9-10,25H2,1H3/p+1/fC21H20F3N4O2S/h25H/q+1

InChI_3D 1S/C21H19F3N4O2S/c1-31(29,30)13-4-2-3-12(5-13)20-8-21(27-11-26-20)28-9-15(19(25)10-28)14-6-17(23)18(24)7-16(14)22/h2-8,11,15,19H,9-10,25H2,1H3/p+1/t15-,19+/m1/s1

AuxInfo 1/1/N:21,1,2,3,4,5,6,7,17,18,8,9,14,10,19,12,11,13,20,15,16,29,28,30,25,22,23,24,26,27,31/E:(29,30)/F:m/E:m/CRV:31.6/rA:51cCCCCCCCCCCCCCCCCCCCCCNNNN+OOFFFSHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;;s2d4;d5;s5;d6s10;s6d11;d3s4;d7s9;s7;;;s10s17;s18s19;;d8s15;s8d16;s16s17s18;s20;;;s11;s12;s13;s14s21d26d27;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s20;s21;s21;s21;s25;s25;s25;/rC:-2.6025,1.4951,0;-1.7328,1.0013,0;-2.6068,2.5003,0;-.8718,2.5078,0;-2.0132,-2.6504,0;-2.642,-4.5544,0;;1.7348,1.0051,0;-.8675,1.5026,0;-1.3487,-3.3977,0;-2.9972,-2.8561,0;-1.6581,-4.3486,0;-3.3165,-3.8092,0;-1.7415,3.0117,0;0,1.0051,0;.8674,-.4976,0;.0592,-2.0872,0;1.679,-2.0896,0;.3642,-3.0394,0;1.3657,-3.041,0;-1.7502,5.0117,0;.8674,1.5126,0;1.7348,0,0;.8674,-1.4976,0;3.0763,-3.4102,0;-2.7459,4.0074,0;-.7459,4.016,0;-3.6616,-2.1088,0;-.9903,-5.093,0;-4.2954,-4.0139,0;-1.7459,4.0117,0;-3.034,1.2426,0;-1.7306,.5013,0;-3.0416,2.7471,0;-.4392,2.7584,0;-1.8565,-2.1756,0;-2.7967,-5.0299,0;-.4327,-.2506,0;2.1685,1.2538,0;-.398,-2.2896,0;-.1908,-1.6541,0;1.9301,-1.6573,0;2.1351,-2.2945,0;.4153,-3.5368,0;1.3123,-3.5381,0;-2.2502,5.0095,0;-1.2502,5.0139,0;-1.7524,5.5117,0;3.1818,-2.9214,0;2.9709,-3.8989,0;3.5651,-3.5157,0;

Duplicates DB07666_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07666_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07666_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07666_p7.sdf

Formula	C₂₁H₂₀F₃N₄O₂S
MW	449.47
InChIKey	OAWGQHXWGXOUKV-KFKUGBETNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	51
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	6
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.12
logP	3.3245
PSA	99.18
MR	113.53
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	40.81199
PM7_Total_Energy_ev	-5750.32588
PM7_Electronic_Energy_ev	-44013.40117
PM7_Dipole_Debye	20.65798
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.051
PM7_LUMO_Energy_ev	-4.017
PM7_COSMO_Area_square_ang	425.12
PM7_COSMO_Volue_cubic_ang	483.54
PM7_Electron_Affinity_ev	4.017
PM7_Ionization_Energy_ev	12.051
PM7_Energy_Gap_ev	8.034
PM7_Global_Hardness_ev	4.017
PM7_Global_Softness_ev	0.24894199651481205
PM7_Chemical_Potential_ev	-8.034
PM7_Electronigativity_ev	8.034
PM7_Back_Donation_Energy_ev	-1.00425
PM7_Electrophilicity_ev	8.034
OPENEYE_Name	[(1~{R},3~{R},4~{S})-1-[6-(3-methylsulfonylphenyl)pyrimidin-4-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-yl]ammonium
SMILES	c1cc(cc(c1)S(=O)(=O)C)c2cc(ncn2)N3CC(C(C3)[NH3+])c4cc(c(cc4F)F)F
Canonical_SMILES	[NH3+][C@H]1CN(C[C@@H]1c1cc(F)c(cc1F)F)c1ncnc(c1)c1cccc(c1)S(=O)(=O)C
InChI	1/C21H19F3N4O2S/c1-31(29,30)13-4-2-3-12(5-13)20-8-21(27-11-26-20)28-9-15(19(25)10-28)14-6-17(23)18(24)7-16(14)22/h2-8,11,15,19H,9-10,25H2,1H3/p+1/fC21H20F3N4O2S/h25H/q+1
InChI_3D	1S/C21H19F3N4O2S/c1-31(29,30)13-4-2-3-12(5-13)20-8-21(27-11-26-20)28-9-15(19(25)10-28)14-6-17(23)18(24)7-16(14)22/h2-8,11,15,19H,9-10,25H2,1H3/p+1/t15-,19+/m1/s1
AuxInfo	1/1/N:21,1,2,3,4,5,6,7,17,18,8,9,14,10,19,12,11,13,20,15,16,29,28,30,25,22,23,24,26,27,31/E:(29,30)/F:m/E:m/CRV:31.6/rA:51cCCCCCCCCCCCCCCCCCCCCCNNNN+OOFFFSHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;;s2d4;d5;s5;d6s10;s6d11;d3s4;d7s9;s7;;;s10s17;s18s19;;d8s15;s8d16;s16s17s18;s20;;;s11;s12;s13;s14s21d26d27;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s20;s21;s21;s21;s25;s25;s25;/rC:-2.6025,1.4951,0;-1.7328,1.0013,0;-2.6068,2.5003,0;-.8718,2.5078,0;-2.0132,-2.6504,0;-2.642,-4.5544,0;;1.7348,1.0051,0;-.8675,1.5026,0;-1.3487,-3.3977,0;-2.9972,-2.8561,0;-1.6581,-4.3486,0;-3.3165,-3.8092,0;-1.7415,3.0117,0;0,1.0051,0;.8674,-.4976,0;.0592,-2.0872,0;1.679,-2.0896,0;.3642,-3.0394,0;1.3657,-3.041,0;-1.7502,5.0117,0;.8674,1.5126,0;1.7348,0,0;.8674,-1.4976,0;3.0763,-3.4102,0;-2.7459,4.0074,0;-.7459,4.016,0;-3.6616,-2.1088,0;-.9903,-5.093,0;-4.2954,-4.0139,0;-1.7459,4.0117,0;-3.034,1.2426,0;-1.7306,.5013,0;-3.0416,2.7471,0;-.4392,2.7584,0;-1.8565,-2.1756,0;-2.7967,-5.0299,0;-.4327,-.2506,0;2.1685,1.2538,0;-.398,-2.2896,0;-.1908,-1.6541,0;1.9301,-1.6573,0;2.1351,-2.2945,0;.4153,-3.5368,0;1.3123,-3.5381,0;-2.2502,5.0095,0;-1.2502,5.0139,0;-1.7524,5.5117,0;3.1818,-2.9214,0;2.9709,-3.8989,0;3.5651,-3.5157,0;
Duplicates	DB07666_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07666_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07666_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07666_p7.sdf