CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185225_t0 (2526989)

Formula C₂₆H₂₅F₂N₇O₆S₂

MW 633.65

InChIKey HHJSKDRCUMVWKF-TVBGBDJRNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 43

Number_Rings 5

Number_Bonds 73

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 13

HB_Donor 2

HB_Acceptor 7

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP 1.46

logP 6.0418

PSA 205.67

MR 156.21

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -101.41703

PM7_Total_Energy_ev -7885.32868

PM7_Electronic_Energy_ev -76926.65129

PM7_Dipole_Debye 4.67826

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.238

PM7_LUMO_Energy_ev -1.622

PM7_COSMO_Area_square_ang 525.28

PM7_COSMO_Volue_cubic_ang 676.55

PM7_Electron_Affinity_ev 1.622

PM7_Ionization_Energy_ev 8.238

PM7_Energy_Gap_ev 6.616

PM7_Global_Hardness_ev 3.308

PM7_Global_Softness_ev 0.3022974607013301

PM7_Chemical_Potential_ev -4.93

PM7_Electronigativity_ev 4.93

PM7_Back_Donation_Energy_ev -0.827

PM7_Electrophilicity_ev 3.673654776299879

OPENEYE_Name 2-[2-fluoro-4-[(2-fluoro-3-nitro-phenyl)methylsulfonyl]phenyl]sulfanyl-5-methoxy-~{N}-(5-methyl-1~{H}-pyrazol-3-yl)-6-morpholino-pyrimidin-4-amine

SMILES c1cc(c(c(c1)[N+](=O)[O-])F)CS(=O)(=O)c2ccc(c(c2)F)Sc3nc(c(c(n3)Nc4cc([nH]n4)C)OC)N5CCOCC5

Canonical_SMILES COc1c(nc(nc1N1CCOCC1)Sc1ccc(cc1F)S(=O)(=O)Cc1cccc(c1F)[N](=O)O)Nc1n[nH]c(c1)C

InChI 1/C26H25F2N7O6S2/c1-15-12-21(33-32-15)29-24-23(40-2)25(34-8-10-41-11-9-34)31-26(30-24)42-20-7-6-17(13-18(20)27)43(38,39)14-16-4-3-5-19(22(16)28)35(36)37/h3-7,12-13H,8-11,14H2,1-2H3,(H2,29,30,31,32,33)/f/h29,32H

InChI_3D 1S/C26H26F2N7O6S2/c1-15-12-21(33-32-15)29-24-23(40-2)25(34-8-10-41-11-9-34)31-26(30-24)42-20-7-6-17(13-18(20)27)43(38,39)14-16-4-3-5-19(22(16)28)35(36)37/h3-7,12-13H,8-11,14H2,1-2H3,(H,36,37)(H2,29,30,31,32,33)

AuxInfo 1/1/N:24,25,1,2,3,5,4,20,21,22,23,7,6,26,15,8,14,11,9,13,17,12,10,18,16,19,40,41,32,28,27,30,29,31,33,34,35,36,37,39,38,42,43/E:(8,9)(10,11)(36,37)(38,39)/F:m/E:m/CRV:35.5,43.6/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+O-OOOOOFFSSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;;s2;d3;;s6;d8s9;s4d11;s5d6;d7;d10;s7;s10;;;;s20;s21;s15;;s8;s16d19;d18s19;d17;s15s29;s16s20s21;s17s18;s9;s33;d33;;;s22s23;s10s25;s11;s12;s13s19;s14s26d36d37;s1;s2;s3;s4;s5;s6;s7;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s30;s32;/rC:1.7519,9.0155,0;1.7491,8.0155,0;2.6165,9.5181,0;3.4741,2.9976,0;3.477,4.0028,0;1.742,4.0078,0;2.6457,-1.5881,0;2.6196,7.513,0;3.487,9.0156,0;;1.7391,3.0026,0;3.493,8.0104,0;2.6052,2.5026,0;2.611,4.513,0;3.3161,-2.3321,0;0,1.0051,0;1.7334,-1.9976,0;.8674,-.4976,0;1.7348,1.0051,0;-1.7306,.9976,0;-.8675,2.5026,0;-2.6026,1.4977,0;-1.7394,3.0027,0;4.3105,-2.226,0;-1.513,-1.8771,0;2.6167,6.513,0;.8674,1.5126,0;1.7348,0,0;1.835,-2.9928,0;2.8178,-3.2009,0;-.8675,1.5026,0;.8674,-1.4976,0;4.3516,9.5182,0;5.2191,9.0208,0;4.3485,10.5182,0;3.6139,5.5101,0;1.6139,5.5159,0;-2.6114,2.5028,0;-1.5143,-.8771,0;.8724,2.5038,0;4.3591,7.5105,0;2.6023,1.5026,0;2.6139,5.513,0;1.3189,9.2655,0;1.3157,7.7661,0;2.6157,10.0181,0;3.906,2.7457,0;3.9115,4.2502,0;1.309,4.2578,0;2.7488,-1.0989,0;-1.4074,.6161,0;-2.0505,.6133,0;-.6973,2.9728,0;-.375,2.4163,0;-2.7713,1.027,0;-3.0956,1.5811,0;-2.0604,3.3861,0;-1.4184,3.386,0;4.3635,-2.7231,0;4.2574,-1.7288,0;4.8076,-2.1729,0;-2.0129,-1.8778,0;-1.5123,-2.3771,0;-1.013,-1.8764,0;2.1167,6.5144,0;3.1167,6.5115,0;3.022,-3.6573,0;.4344,-1.7476,0;

Duplicates CHEMBL5185225_t0;CHEMBL5185225_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185225_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185225_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185225_t0.sdf

Formula	C₂₆H₂₅F₂N₇O₆S₂
MW	633.65
InChIKey	HHJSKDRCUMVWKF-TVBGBDJRNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	43
Number_Rings	5
Number_Bonds	73
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	13
HB_Donor	2
HB_Acceptor	7
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	1.46
logP	6.0418
PSA	205.67
MR	156.21
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-101.41703
PM7_Total_Energy_ev	-7885.32868
PM7_Electronic_Energy_ev	-76926.65129
PM7_Dipole_Debye	4.67826
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.238
PM7_LUMO_Energy_ev	-1.622
PM7_COSMO_Area_square_ang	525.28
PM7_COSMO_Volue_cubic_ang	676.55
PM7_Electron_Affinity_ev	1.622
PM7_Ionization_Energy_ev	8.238
PM7_Energy_Gap_ev	6.616
PM7_Global_Hardness_ev	3.308
PM7_Global_Softness_ev	0.3022974607013301
PM7_Chemical_Potential_ev	-4.93
PM7_Electronigativity_ev	4.93
PM7_Back_Donation_Energy_ev	-0.827
PM7_Electrophilicity_ev	3.673654776299879
OPENEYE_Name	2-[2-fluoro-4-[(2-fluoro-3-nitro-phenyl)methylsulfonyl]phenyl]sulfanyl-5-methoxy-~{N}-(5-methyl-1~{H}-pyrazol-3-yl)-6-morpholino-pyrimidin-4-amine
SMILES	c1cc(c(c(c1)[N+](=O)[O-])F)CS(=O)(=O)c2ccc(c(c2)F)Sc3nc(c(c(n3)Nc4cc([nH]n4)C)OC)N5CCOCC5
Canonical_SMILES	COc1c(nc(nc1N1CCOCC1)Sc1ccc(cc1F)S(=O)(=O)Cc1cccc(c1F)[N](=O)O)Nc1n[nH]c(c1)C
InChI	1/C26H25F2N7O6S2/c1-15-12-21(33-32-15)29-24-23(40-2)25(34-8-10-41-11-9-34)31-26(30-24)42-20-7-6-17(13-18(20)27)43(38,39)14-16-4-3-5-19(22(16)28)35(36)37/h3-7,12-13H,8-11,14H2,1-2H3,(H2,29,30,31,32,33)/f/h29,32H
InChI_3D	1S/C26H26F2N7O6S2/c1-15-12-21(33-32-15)29-24-23(40-2)25(34-8-10-41-11-9-34)31-26(30-24)42-20-7-6-17(13-18(20)27)43(38,39)14-16-4-3-5-19(22(16)28)35(36)37/h3-7,12-13H,8-11,14H2,1-2H3,(H,36,37)(H2,29,30,31,32,33)
AuxInfo	1/1/N:24,25,1,2,3,5,4,20,21,22,23,7,6,26,15,8,14,11,9,13,17,12,10,18,16,19,40,41,32,28,27,30,29,31,33,34,35,36,37,39,38,42,43/E:(8,9)(10,11)(36,37)(38,39)/F:m/E:m/CRV:35.5,43.6/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+O-OOOOOFFSSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;;s2;d3;;s6;d8s9;s4d11;s5d6;d7;d10;s7;s10;;;;s20;s21;s15;;s8;s16d19;d18s19;d17;s15s29;s16s20s21;s17s18;s9;s33;d33;;;s22s23;s10s25;s11;s12;s13s19;s14s26d36d37;s1;s2;s3;s4;s5;s6;s7;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s30;s32;/rC:1.7519,9.0155,0;1.7491,8.0155,0;2.6165,9.5181,0;3.4741,2.9976,0;3.477,4.0028,0;1.742,4.0078,0;2.6457,-1.5881,0;2.6196,7.513,0;3.487,9.0156,0;;1.7391,3.0026,0;3.493,8.0104,0;2.6052,2.5026,0;2.611,4.513,0;3.3161,-2.3321,0;0,1.0051,0;1.7334,-1.9976,0;.8674,-.4976,0;1.7348,1.0051,0;-1.7306,.9976,0;-.8675,2.5026,0;-2.6026,1.4977,0;-1.7394,3.0027,0;4.3105,-2.226,0;-1.513,-1.8771,0;2.6167,6.513,0;.8674,1.5126,0;1.7348,0,0;1.835,-2.9928,0;2.8178,-3.2009,0;-.8675,1.5026,0;.8674,-1.4976,0;4.3516,9.5182,0;5.2191,9.0208,0;4.3485,10.5182,0;3.6139,5.5101,0;1.6139,5.5159,0;-2.6114,2.5028,0;-1.5143,-.8771,0;.8724,2.5038,0;4.3591,7.5105,0;2.6023,1.5026,0;2.6139,5.513,0;1.3189,9.2655,0;1.3157,7.7661,0;2.6157,10.0181,0;3.906,2.7457,0;3.9115,4.2502,0;1.309,4.2578,0;2.7488,-1.0989,0;-1.4074,.6161,0;-2.0505,.6133,0;-.6973,2.9728,0;-.375,2.4163,0;-2.7713,1.027,0;-3.0956,1.5811,0;-2.0604,3.3861,0;-1.4184,3.386,0;4.3635,-2.7231,0;4.2574,-1.7288,0;4.8076,-2.1729,0;-2.0129,-1.8778,0;-1.5123,-2.3771,0;-1.013,-1.8764,0;2.1167,6.5144,0;3.1167,6.5115,0;3.022,-3.6573,0;.4344,-1.7476,0;
Duplicates	CHEMBL5185225_t0;CHEMBL5185225_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185225_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185225_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185225_t0.sdf