CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08164_p7 (7734)

Formula C₂₂H₂₂F₃N₄O₂S

MW 463.5

InChIKey GOBIXGZJSMAOFV-ZTZAZQOUNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 54

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 57

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 2.61

logP 3.7146

PSA 99.18

MR 118.337

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 28.53361

PM7_Total_Energy_ev -5900.57252

PM7_Electronic_Energy_ev -46031.23582

PM7_Dipole_Debye 19.24395

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.982

PM7_LUMO_Energy_ev -4.15

PM7_COSMO_Area_square_ang 437.76

PM7_COSMO_Volue_cubic_ang 505.58

PM7_Electron_Affinity_ev 4.15

PM7_Ionization_Energy_ev 11.982

PM7_Energy_Gap_ev 7.832

PM7_Global_Hardness_ev 3.916

PM7_Global_Softness_ev 0.2553626149131767

PM7_Chemical_Potential_ev -8.066

PM7_Electronigativity_ev 8.066

PM7_Back_Donation_Energy_ev -0.979

PM7_Electrophilicity_ev 8.306991317671093

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

SMILES c1cc(cc(c1)S(=O)(=O)C)c2cc(ncn2)N3CCC(C(C3)[NH3+])c4cc(c(cc4F)F)F

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

InChI 1/C22H21F3N4O2S/c1-32(30,31)14-4-2-3-13(7-14)21-10-22(28-12-27-21)29-6-5-15(20(26)11-29)16-8-18(24)19(25)9-17(16)23/h2-4,7-10,12,15,20H,5-6,11,26H2,1H3/p+1/fC22H22F3N4O2S/h26H/q+1

InChI_3D 1S/C22H21F3N4O2S/c1-32(30,31)14-4-2-3-13(7-14)21-10-22(28-12-27-21)29-6-5-15(20(26)11-29)16-8-18(24)19(25)9-17(16)23/h2-4,7-10,12,15,20H,5-6,11,26H2,1H3/p+1/t15-,20+/m1/s1

AuxInfo 1/1/N:22,1,2,3,17,18,4,5,6,7,19,8,9,14,20,10,12,11,13,21,15,16,30,29,31,26,23,24,25,27,28,32/E:(30,31)/F:m/E:m/CRV:32.6/rA:54cCCCCCCCCCCCCCCCCCCCCCCNNNN+OOFFFSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;;s2d4;d5;s5;d6s10;s6d11;d3s4;d7s9;s7;;s17;;s10s17;s19s20;;d8s15;s8d16;s16s18s19;s21;;;s11;s12;s13;s14s22d27d28;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s20;s21;s22;s22;s22;s26;s26;s26;/rC:-2.6025,1.4951,0;-1.7328,1.0013,0;-2.6068,2.5003,0;-.8718,2.5078,0;2.9755,-4.6741,0;2.2907,-6.5587,0;;1.7348,1.0051,0;-.8675,1.5026,0;1.991,-4.8497,0;3.6209,-5.4448,0;1.6453,-5.7881,0;3.2817,-6.391,0;-1.7415,3.0117,0;0,1.0051,0;.8674,-.4976,0;1.7349,-3.0105,0;1.7349,-2.0053,0;-.0001,-2.0053,0;.8674,-3.508,0;-.0001,-3.0105,0;-1.7502,5.0117,0;.8674,1.5126,0;1.7348,0,0;.8674,-1.4976,0;-1.7238,-2.7083,0;-2.7459,4.0074,0;-.7459,4.016,0;4.6053,-5.2692,0;.6601,-5.9593,0;3.9238,-7.1576,0;-1.7459,4.0117,0;-3.034,1.2426,0;-1.7306,.5013,0;-3.0416,2.7471,0;-.4392,2.7584,0;3.1463,-4.2042,0;2.1179,-7.0279,0;-.4327,-.2506,0;2.1685,1.2538,0;1.905,-3.4807,0;2.2274,-2.9242,0;2.2271,-2.0931,0;1.9078,-1.5361,0;-.173,-1.5361,0;-.4923,-2.0931,0;.5464,-3.8913,0;-.1702,-3.4807,0;-2.2502,5.0095,0;-1.2502,5.0139,0;-1.7524,5.5117,0;-1.8102,-3.2008,0;-1.6375,-2.2158,0;-2.2163,-2.6219,0;

Duplicates DB08164_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08164_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08164_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08164_p7.sdf

Formula	C₂₂H₂₂F₃N₄O₂S
MW	463.5
InChIKey	GOBIXGZJSMAOFV-ZTZAZQOUNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	54
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	57
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	2.61
logP	3.7146
PSA	99.18
MR	118.337
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	28.53361
PM7_Total_Energy_ev	-5900.57252
PM7_Electronic_Energy_ev	-46031.23582
PM7_Dipole_Debye	19.24395
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.982
PM7_LUMO_Energy_ev	-4.15
PM7_COSMO_Area_square_ang	437.76
PM7_COSMO_Volue_cubic_ang	505.58
PM7_Electron_Affinity_ev	4.15
PM7_Ionization_Energy_ev	11.982
PM7_Energy_Gap_ev	7.832
PM7_Global_Hardness_ev	3.916
PM7_Global_Softness_ev	0.2553626149131767
PM7_Chemical_Potential_ev	-8.066
PM7_Electronigativity_ev	8.066
PM7_Back_Donation_Energy_ev	-0.979
PM7_Electrophilicity_ev	8.306991317671093
OPENEYE_Name	[(1~{S},3~{R},4~{R})-1-[6-(3-methylsulfonylphenyl)pyrimidin-4-yl]-4-(2,4,5-trifluorophenyl)-3-piperidyl]ammonium
SMILES	c1cc(cc(c1)S(=O)(=O)C)c2cc(ncn2)N3CCC(C(C3)[NH3+])c4cc(c(cc4F)F)F
Canonical_SMILES	[NH3+][C@H]1CN(CC[C@@H]1c1cc(F)c(cc1F)F)c1ncnc(c1)c1cccc(c1)S(=O)(=O)C
InChI	1/C22H21F3N4O2S/c1-32(30,31)14-4-2-3-13(7-14)21-10-22(28-12-27-21)29-6-5-15(20(26)11-29)16-8-18(24)19(25)9-17(16)23/h2-4,7-10,12,15,20H,5-6,11,26H2,1H3/p+1/fC22H22F3N4O2S/h26H/q+1
InChI_3D	1S/C22H21F3N4O2S/c1-32(30,31)14-4-2-3-13(7-14)21-10-22(28-12-27-21)29-6-5-15(20(26)11-29)16-8-18(24)19(25)9-17(16)23/h2-4,7-10,12,15,20H,5-6,11,26H2,1H3/p+1/t15-,20+/m1/s1
AuxInfo	1/1/N:22,1,2,3,17,18,4,5,6,7,19,8,9,14,20,10,12,11,13,21,15,16,30,29,31,26,23,24,25,27,28,32/E:(30,31)/F:m/E:m/CRV:32.6/rA:54cCCCCCCCCCCCCCCCCCCCCCCNNNN+OOFFFSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;;s2d4;d5;s5;d6s10;s6d11;d3s4;d7s9;s7;;s17;;s10s17;s19s20;;d8s15;s8d16;s16s18s19;s21;;;s11;s12;s13;s14s22d27d28;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s20;s21;s22;s22;s22;s26;s26;s26;/rC:-2.6025,1.4951,0;-1.7328,1.0013,0;-2.6068,2.5003,0;-.8718,2.5078,0;2.9755,-4.6741,0;2.2907,-6.5587,0;;1.7348,1.0051,0;-.8675,1.5026,0;1.991,-4.8497,0;3.6209,-5.4448,0;1.6453,-5.7881,0;3.2817,-6.391,0;-1.7415,3.0117,0;0,1.0051,0;.8674,-.4976,0;1.7349,-3.0105,0;1.7349,-2.0053,0;-.0001,-2.0053,0;.8674,-3.508,0;-.0001,-3.0105,0;-1.7502,5.0117,0;.8674,1.5126,0;1.7348,0,0;.8674,-1.4976,0;-1.7238,-2.7083,0;-2.7459,4.0074,0;-.7459,4.016,0;4.6053,-5.2692,0;.6601,-5.9593,0;3.9238,-7.1576,0;-1.7459,4.0117,0;-3.034,1.2426,0;-1.7306,.5013,0;-3.0416,2.7471,0;-.4392,2.7584,0;3.1463,-4.2042,0;2.1179,-7.0279,0;-.4327,-.2506,0;2.1685,1.2538,0;1.905,-3.4807,0;2.2274,-2.9242,0;2.2271,-2.0931,0;1.9078,-1.5361,0;-.173,-1.5361,0;-.4923,-2.0931,0;.5464,-3.8913,0;-.1702,-3.4807,0;-2.2502,5.0095,0;-1.2502,5.0139,0;-1.7524,5.5117,0;-1.8102,-3.2008,0;-1.6375,-2.2158,0;-2.2163,-2.6219,0;
Duplicates	DB08164_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08164_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08164_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08164_p7.sdf