CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191077 (2533355)

Formula C₂₀H₂₀F₂N₆O₂S

MW 446.48

InChIKey PQTWSSORRQOXAG-ARLKJREENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.73

logP 4.5863

PSA 112.83

MR 119.143

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -51.90362

PM7_Total_Energy_ev -5540.76554

PM7_Electronic_Energy_ev -45487.56049

PM7_Dipole_Debye 8.05527

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.38

PM7_LUMO_Energy_ev -0.778

PM7_COSMO_Area_square_ang 406.07

PM7_COSMO_Volue_cubic_ang 488.65

PM7_Electron_Affinity_ev 0.778

PM7_Ionization_Energy_ev 8.38

PM7_Energy_Gap_ev 7.602

PM7_Global_Hardness_ev 3.801

PM7_Global_Softness_ev 0.26308866087871613

PM7_Chemical_Potential_ev -4.579

PM7_Electronigativity_ev 4.579

PM7_Back_Donation_Energy_ev -0.95025

PM7_Electrophilicity_ev 2.7581216785056566

OPENEYE_Name 4-[[5-fluoro-4-(8-fluoro-1-methyl-3,5-dihydro-2~{H}-1,4-benzodiazepin-4-yl)pyrimidin-2-yl]amino]benzenesulfonamide

SMILES c1cc(cc2c1CN(CCN2C)c3c(cnc(n3)Nc4ccc(cc4)S(=O)(=O)N)F)F

Canonical_SMILES Fc1ccc2c(c1)N(C)CCN(C2)c1nc(ncc1F)Nc1ccc(cc1)S(=O)(=O)N

InChI 1/C20H20F2N6O2S/c1-27-8-9-28(12-13-2-3-14(21)10-18(13)27)19-17(22)11-24-20(26-19)25-15-4-6-16(7-5-15)31(23,29)30/h2-7,10-11H,8-9,12H2,1H3,(H2,23,29,30)(H,24,25,26)/f/h25H,23H2

InChI_3D 1S/C20H20F2N6O2S/c1-27-8-9-28(12-13-2-3-14(21)10-18(13)27)19-17(22)11-24-20(26-19)25-15-4-6-16(7-5-15)31(23,29)30/h2-7,10-11H,8-9,12H2,1H3,(H2,23,29,30)(H,24,25,26)

AuxInfo 1/1/N:20,1,4,2,3,5,6,18,19,7,8,17,9,12,11,14,13,10,15,16,29,30,25,21,26,22,23,24,27,28,31/E:(4,5)(6,7)(29,30)/F:m/E:m/CRV:31.6/rA:51cCCCCCCCCCCCCCCCCCCCCNNNNNNOOFFSHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;;s1;s7d9;s2d3;s4d7;d8;s5d6;s13;;s9;;s18;;s8d16;d15s16;s10s18s20;s15s17s19;;s11s16;;;s12;s13;s14s25d27d28;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s20;s20;s20;s25;s25;s26;/rC:.9648,-.2906,0;3.0846,-2.5425,0;3.7268,-4.1543,0;;2.1508,-2.9145,0;2.793,-4.5263,0;.5003,1.6662,0;6.0114,-.4395,0;1.6906,.4013,0;1.4584,1.3796,0;3.8678,-3.1642,0;-.2322,.9784,0;5.2206,.1808,0;2.0002,-3.9084,0;4.2937,-.1946,0;4.9408,-1.8045,0;2.6022,-.0243,0;3.0873,2.1814,0;3.7246,1.4039,0;1.6379,3.0716,0;5.8754,-1.4352,0;4.1499,-1.1842,0;2.0794,2.1743,0;3.5069,.4226,0;.1423,-4.6486,0;4.7968,-2.7941,0;.7011,-3.3495,0;1.4414,-5.2075,0;-1.1899,1.2662,0;5.3603,1.171,0;1.0713,-4.2785,0;1.081,-.7769,0;3.1573,-2.0478,0;4.1197,-4.4634,0;-.3639,-.3429,0;1.7592,-2.6037,0;2.7225,-5.0213,0;.3855,2.1528,0;6.4748,-.2518,0;2.9181,-.4119,0;2.2949,-.4187,0;2.9716,2.6678,0;3.5353,2.4034,0;4.032,1.7982,0;4.1769,1.1908,0;1.1893,2.8508,0;2.0865,3.2923,0;1.4172,3.5202,0;-.2502,-4.3389,0;.0703,-5.1434,0;5.1893,-3.1038,0;

Duplicates CHEMBL5191077

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191077.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191077.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191077.sdf

Formula	C₂₀H₂₀F₂N₆O₂S
MW	446.48
InChIKey	PQTWSSORRQOXAG-ARLKJREENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.73
logP	4.5863
PSA	112.83
MR	119.143
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-51.90362
PM7_Total_Energy_ev	-5540.76554
PM7_Electronic_Energy_ev	-45487.56049
PM7_Dipole_Debye	8.05527
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.38
PM7_LUMO_Energy_ev	-0.778
PM7_COSMO_Area_square_ang	406.07
PM7_COSMO_Volue_cubic_ang	488.65
PM7_Electron_Affinity_ev	0.778
PM7_Ionization_Energy_ev	8.38
PM7_Energy_Gap_ev	7.602
PM7_Global_Hardness_ev	3.801
PM7_Global_Softness_ev	0.26308866087871613
PM7_Chemical_Potential_ev	-4.579
PM7_Electronigativity_ev	4.579
PM7_Back_Donation_Energy_ev	-0.95025
PM7_Electrophilicity_ev	2.7581216785056566
OPENEYE_Name	4-[[5-fluoro-4-(8-fluoro-1-methyl-3,5-dihydro-2~{H}-1,4-benzodiazepin-4-yl)pyrimidin-2-yl]amino]benzenesulfonamide
SMILES	c1cc(cc2c1CN(CCN2C)c3c(cnc(n3)Nc4ccc(cc4)S(=O)(=O)N)F)F
Canonical_SMILES	Fc1ccc2c(c1)N(C)CCN(C2)c1nc(ncc1F)Nc1ccc(cc1)S(=O)(=O)N
InChI	1/C20H20F2N6O2S/c1-27-8-9-28(12-13-2-3-14(21)10-18(13)27)19-17(22)11-24-20(26-19)25-15-4-6-16(7-5-15)31(23,29)30/h2-7,10-11H,8-9,12H2,1H3,(H2,23,29,30)(H,24,25,26)/f/h25H,23H2
InChI_3D	1S/C20H20F2N6O2S/c1-27-8-9-28(12-13-2-3-14(21)10-18(13)27)19-17(22)11-24-20(26-19)25-15-4-6-16(7-5-15)31(23,29)30/h2-7,10-11H,8-9,12H2,1H3,(H2,23,29,30)(H,24,25,26)
AuxInfo	1/1/N:20,1,4,2,3,5,6,18,19,7,8,17,9,12,11,14,13,10,15,16,29,30,25,21,26,22,23,24,27,28,31/E:(4,5)(6,7)(29,30)/F:m/E:m/CRV:31.6/rA:51cCCCCCCCCCCCCCCCCCCCCNNNNNNOOFFSHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;;s1;s7d9;s2d3;s4d7;d8;s5d6;s13;;s9;;s18;;s8d16;d15s16;s10s18s20;s15s17s19;;s11s16;;;s12;s13;s14s25d27d28;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s20;s20;s20;s25;s25;s26;/rC:.9648,-.2906,0;3.0846,-2.5425,0;3.7268,-4.1543,0;;2.1508,-2.9145,0;2.793,-4.5263,0;.5003,1.6662,0;6.0114,-.4395,0;1.6906,.4013,0;1.4584,1.3796,0;3.8678,-3.1642,0;-.2322,.9784,0;5.2206,.1808,0;2.0002,-3.9084,0;4.2937,-.1946,0;4.9408,-1.8045,0;2.6022,-.0243,0;3.0873,2.1814,0;3.7246,1.4039,0;1.6379,3.0716,0;5.8754,-1.4352,0;4.1499,-1.1842,0;2.0794,2.1743,0;3.5069,.4226,0;.1423,-4.6486,0;4.7968,-2.7941,0;.7011,-3.3495,0;1.4414,-5.2075,0;-1.1899,1.2662,0;5.3603,1.171,0;1.0713,-4.2785,0;1.081,-.7769,0;3.1573,-2.0478,0;4.1197,-4.4634,0;-.3639,-.3429,0;1.7592,-2.6037,0;2.7225,-5.0213,0;.3855,2.1528,0;6.4748,-.2518,0;2.9181,-.4119,0;2.2949,-.4187,0;2.9716,2.6678,0;3.5353,2.4034,0;4.032,1.7982,0;4.1769,1.1908,0;1.1893,2.8508,0;2.0865,3.2923,0;1.4172,3.5202,0;-.2502,-4.3389,0;.0703,-5.1434,0;5.1893,-3.1038,0;
Duplicates	CHEMBL5191077
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191077.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191077.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191077.sdf