CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07666_p0 (7147)

Formula C₂₁H₁₉F₃N₄O₂S

MW 448.47

InChIKey OAWGQHXWGXOUKV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 6

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.12

logP 4.7416

PSA 97.56

MR 112.272

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -117.37026

PM7_Total_Energy_ev -5743.86845

PM7_Electronic_Energy_ev -43642.96889

PM7_Dipole_Debye 6.42378

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.148

PM7_LUMO_Energy_ev -0.989

PM7_COSMO_Area_square_ang 424.75

PM7_COSMO_Volue_cubic_ang 483.26

PM7_Electron_Affinity_ev 0.989

PM7_Ionization_Energy_ev 9.148

PM7_Energy_Gap_ev 8.159

PM7_Global_Hardness_ev 4.0795

PM7_Global_Softness_ev 0.24512807942149772

PM7_Chemical_Potential_ev -5.0685

PM7_Electronigativity_ev 5.0685

PM7_Back_Donation_Energy_ev -1.019875

PM7_Electrophilicity_ev 3.1486324610859175

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

SMILES c1cc(cc(c1)S(=O)(=O)C)c2cc(ncn2)N3CC(C(C3)N)c4cc(c(cc4F)F)F

Canonical_SMILES N[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

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/t15-,19+/m1/s1

AuxInfo 1/0/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)/CRV:31.6/rA:50cCCCCCCCCCCCCCCCCCCCCCNNNNOOFFFSHHHHHHHHHHHHHHHHHHH/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;/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;3.4121,-3.0397,0;3.2294,-3.8862,0;

Duplicates DB07666_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07666_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07666_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07666_p0.sdf

Formula	C₂₁H₁₉F₃N₄O₂S
MW	448.47
InChIKey	OAWGQHXWGXOUKV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	6
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.12
logP	4.7416
PSA	97.56
MR	112.272
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-117.37026
PM7_Total_Energy_ev	-5743.86845
PM7_Electronic_Energy_ev	-43642.96889
PM7_Dipole_Debye	6.42378
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.148
PM7_LUMO_Energy_ev	-0.989
PM7_COSMO_Area_square_ang	424.75
PM7_COSMO_Volue_cubic_ang	483.26
PM7_Electron_Affinity_ev	0.989
PM7_Ionization_Energy_ev	9.148
PM7_Energy_Gap_ev	8.159
PM7_Global_Hardness_ev	4.0795
PM7_Global_Softness_ev	0.24512807942149772
PM7_Chemical_Potential_ev	-5.0685
PM7_Electronigativity_ev	5.0685
PM7_Back_Donation_Energy_ev	-1.019875
PM7_Electrophilicity_ev	3.1486324610859175
OPENEYE_Name	(3~{R},4~{S})-1-[6-(3-methylsulfonylphenyl)pyrimidin-4-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine
SMILES	c1cc(cc(c1)S(=O)(=O)C)c2cc(ncn2)N3CC(C(C3)N)c4cc(c(cc4F)F)F
Canonical_SMILES	N[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
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/t15-,19+/m1/s1
AuxInfo	1/0/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)/CRV:31.6/rA:50cCCCCCCCCCCCCCCCCCCCCCNNNNOOFFFSHHHHHHHHHHHHHHHHHHH/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;/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;3.4121,-3.0397,0;3.2294,-3.8862,0;
Duplicates	DB07666_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07666_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07666_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07666_p0.sdf