CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12282 (10034)

Formula C₂₀H₂₁F₃N₈O₃S

MW 510.5

InChIKey FWLMVFUGMHIOAA-YRYRRVCBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 35

Number_Rings 3

Number_Bonds 58

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 11

HB_Donor 3

HB_Acceptor 7

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 1.27

logP 4.0142

PSA 150.48

MR 122.128

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -166.46105

PM7_Total_Energy_ev -6689.0249

PM7_Electronic_Energy_ev -57714.61273

PM7_Dipole_Debye 10.41454

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.87

PM7_LUMO_Energy_ev -1.496

PM7_COSMO_Area_square_ang 445.22

PM7_COSMO_Volue_cubic_ang 546.39

PM7_Electron_Affinity_ev 1.496

PM7_Ionization_Energy_ev 8.87

PM7_Energy_Gap_ev 7.374

PM7_Global_Hardness_ev 3.687

PM7_Global_Softness_ev 0.27122321670735017

PM7_Chemical_Potential_ev -5.183

PM7_Electronigativity_ev 5.183

PM7_Back_Donation_Energy_ev -0.92175

PM7_Electrophilicity_ev 3.6430009492812583

OPENEYE_Name ~{N}-methyl-4-[[4-[[3-[methyl(methylsulfonyl)amino]pyrazin-2-yl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide

SMILES c1cc(ccc1C(=O)NC)Nc2ncc(c(n2)NCc3c(nccn3)N(C)S(=O)(=O)C)C(F)(F)F

Canonical_SMILES CNC(=O)c1ccc(cc1)Nc1ncc(c(n1)NCc1nccnc1N(S(=O)(=O)C)C)C(F)(F)F

InChI 1/C20H21F3N8O3S/c1-24-18(32)12-4-6-13(7-5-12)29-19-28-10-14(20(21,22)23)16(30-19)27-11-15-17(26-9-8-25-15)31(2)35(3,33)34/h4-10H,11H2,1-3H3,(H,24,32)(H2,27,28,29,30)/f/h24,27,29H

InChI_3D 1S/C20H21F3N8O3S/c1-24-18(32)12-4-6-13(7-5-12)29-19-28-10-14(20(21,22)23)16(30-19)27-11-15-17(26-9-8-25-15)31(2)35(3,33)34/h4-10H,11H2,1-3H3,(H,24,32)(H2,27,28,29,30)

AuxInfo 1/1/N:16,17,18,1,2,3,4,5,6,7,19,8,10,9,11,12,13,15,14,20,32,33,34,27,21,22,26,23,25,24,28,29,30,31,35/E:(4,5)(6,7)(21,22,23)(33,34)/F:m/E:m/CRV:35.6/rA:56nCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOFFFSHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;s1d2;d7;s3d4;;s9;s11;;s8;;;;s11;s9;s5d11;s6d13;s7d14;d12s14;s10s14;s12s19;s15s16;s13s17;d15;;;s20;s20;s20;s18s28d30d31;s1;s2;s3;s4;s5;s6;s7;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s25;s26;s27;/rC:.6416,-2.3609,0;-.2324,-3.8598,0;1.5099,-2.8672,0;.636,-4.3661,0;;0,1.0051,0;4.9784,-3.8822,0;-.2252,-2.8598,0;4.9798,-2.8771,0;1.5116,-3.8724,0;1.7348,0,0;4.1131,-2.3783,0;1.7348,1.0051,0;3.2436,-3.8798,0;-1.737,-1.9783,0;-2.6094,-3.4746,0;3.4668,1.0001,0;2.608,3.5026,0;3.2491,-.8771,0;6.4953,-2.0021,0;.8674,-.4976,0;.8674,1.5126,0;4.1103,-4.3885,0;3.245,-2.8747,0;2.3755,-4.3761,0;4.1145,-1.3783,0;-2.6051,-2.4746,0;2.6023,1.5026,0;-1.7327,-.9783,0;1.6052,2.5055,0;3.6052,2.4997,0;5.9953,-1.1361,0;6.9953,-2.8681,0;7.3614,-1.5021,0;2.6052,2.5026,0;.643,-1.8609,0;-.6668,-4.1073,0;1.9433,-2.6178,0;.6324,-4.8661,0;-.4327,-.2506,0;-.4337,1.2538,0;5.4118,-4.1315,0;-3.1094,-3.4724,0;-2.1094,-3.4767,0;-2.6115,-3.9746,0;3.7181,1.4324,0;3.2156,.5678,0;3.8991,.7488,0;2.108,3.504,0;3.108,3.5011,0;2.6095,4.0026,0;3.4997,-.4444,0;2.9985,-1.3098,0;2.3733,-4.8761,0;4.5478,-1.1289,0;-3.0371,-2.2227,0;

Duplicates DB12282

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12282.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12282.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12282.sdf

Formula	C₂₀H₂₁F₃N₈O₃S
MW	510.5
InChIKey	FWLMVFUGMHIOAA-YRYRRVCBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	35
Number_Rings	3
Number_Bonds	58
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	11
HB_Donor	3
HB_Acceptor	7
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	1.27
logP	4.0142
PSA	150.48
MR	122.128
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-166.46105
PM7_Total_Energy_ev	-6689.0249
PM7_Electronic_Energy_ev	-57714.61273
PM7_Dipole_Debye	10.41454
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.87
PM7_LUMO_Energy_ev	-1.496
PM7_COSMO_Area_square_ang	445.22
PM7_COSMO_Volue_cubic_ang	546.39
PM7_Electron_Affinity_ev	1.496
PM7_Ionization_Energy_ev	8.87
PM7_Energy_Gap_ev	7.374
PM7_Global_Hardness_ev	3.687
PM7_Global_Softness_ev	0.27122321670735017
PM7_Chemical_Potential_ev	-5.183
PM7_Electronigativity_ev	5.183
PM7_Back_Donation_Energy_ev	-0.92175
PM7_Electrophilicity_ev	3.6430009492812583
OPENEYE_Name	~{N}-methyl-4-[[4-[[3-[methyl(methylsulfonyl)amino]pyrazin-2-yl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
SMILES	c1cc(ccc1C(=O)NC)Nc2ncc(c(n2)NCc3c(nccn3)N(C)S(=O)(=O)C)C(F)(F)F
Canonical_SMILES	CNC(=O)c1ccc(cc1)Nc1ncc(c(n1)NCc1nccnc1N(S(=O)(=O)C)C)C(F)(F)F
InChI	1/C20H21F3N8O3S/c1-24-18(32)12-4-6-13(7-5-12)29-19-28-10-14(20(21,22)23)16(30-19)27-11-15-17(26-9-8-25-15)31(2)35(3,33)34/h4-10H,11H2,1-3H3,(H,24,32)(H2,27,28,29,30)/f/h24,27,29H
InChI_3D	1S/C20H21F3N8O3S/c1-24-18(32)12-4-6-13(7-5-12)29-19-28-10-14(20(21,22)23)16(30-19)27-11-15-17(26-9-8-25-15)31(2)35(3,33)34/h4-10H,11H2,1-3H3,(H,24,32)(H2,27,28,29,30)
AuxInfo	1/1/N:16,17,18,1,2,3,4,5,6,7,19,8,10,9,11,12,13,15,14,20,32,33,34,27,21,22,26,23,25,24,28,29,30,31,35/E:(4,5)(6,7)(21,22,23)(33,34)/F:m/E:m/CRV:35.6/rA:56nCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOFFFSHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;s1d2;d7;s3d4;;s9;s11;;s8;;;;s11;s9;s5d11;s6d13;s7d14;d12s14;s10s14;s12s19;s15s16;s13s17;d15;;;s20;s20;s20;s18s28d30d31;s1;s2;s3;s4;s5;s6;s7;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s25;s26;s27;/rC:.6416,-2.3609,0;-.2324,-3.8598,0;1.5099,-2.8672,0;.636,-4.3661,0;;0,1.0051,0;4.9784,-3.8822,0;-.2252,-2.8598,0;4.9798,-2.8771,0;1.5116,-3.8724,0;1.7348,0,0;4.1131,-2.3783,0;1.7348,1.0051,0;3.2436,-3.8798,0;-1.737,-1.9783,0;-2.6094,-3.4746,0;3.4668,1.0001,0;2.608,3.5026,0;3.2491,-.8771,0;6.4953,-2.0021,0;.8674,-.4976,0;.8674,1.5126,0;4.1103,-4.3885,0;3.245,-2.8747,0;2.3755,-4.3761,0;4.1145,-1.3783,0;-2.6051,-2.4746,0;2.6023,1.5026,0;-1.7327,-.9783,0;1.6052,2.5055,0;3.6052,2.4997,0;5.9953,-1.1361,0;6.9953,-2.8681,0;7.3614,-1.5021,0;2.6052,2.5026,0;.643,-1.8609,0;-.6668,-4.1073,0;1.9433,-2.6178,0;.6324,-4.8661,0;-.4327,-.2506,0;-.4337,1.2538,0;5.4118,-4.1315,0;-3.1094,-3.4724,0;-2.1094,-3.4767,0;-2.6115,-3.9746,0;3.7181,1.4324,0;3.2156,.5678,0;3.8991,.7488,0;2.108,3.504,0;3.108,3.5011,0;2.6095,4.0026,0;3.4997,-.4444,0;2.9985,-1.3098,0;2.3733,-4.8761,0;4.5478,-1.1289,0;-3.0371,-2.2227,0;
Duplicates	DB12282
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12282.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12282.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12282.sdf