CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101887_s0_p7 (2029)

Formula C₂₅H₂₉Cl₂F₃N₅O₂

MW 559.44

InChIKey HQGMRHNRHQZULO-QAMUDHIUNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 66

Number_Heavy_Atoms 37

Number_Rings 3

Number_Bonds 68

Rotat_Bonds 13

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 5.08

logP 4.9648

PSA 74.95

MR 141.688

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -27.18327

PM7_Total_Energy_ev -6907.6482

PM7_Electronic_Energy_ev -66002.61905

PM7_Dipole_Debye 12.95588

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.959

PM7_LUMO_Energy_ev -3.695

PM7_COSMO_Area_square_ang 460.16

PM7_COSMO_Volue_cubic_ang 639.88

PM7_Electron_Affinity_ev 3.695

PM7_Ionization_Energy_ev 10.959

PM7_Energy_Gap_ev 7.264

PM7_Global_Hardness_ev 3.632

PM7_Global_Softness_ev 0.2753303964757709

PM7_Chemical_Potential_ev -7.327

PM7_Electronigativity_ev 7.327

PM7_Back_Donation_Energy_ev -0.908

PM7_Electrophilicity_ev 7.390546393171806

OPENEYE_Name [(2~{R})-3-[4-[[4-[2,5-dichloro-~{N}-(4,4,4-trifluorobutyl)anilino]pyrimidin-2-yl]amino]phenoxy]-2-hydroxy-propyl]-dimethyl-ammonium

SMILES c1cc(ccc1Nc2nccc(n2)N(c3cc(ccc3Cl)Cl)CCCC(F)(F)F)OCC(C[NH+](C)C)O

Canonical_SMILES C[NH+](C[C@H](COc1ccc(cc1)Nc1nccc(n1)N(c1cc(Cl)ccc1Cl)CCCC(F)(F)F)O)C

InChI 1/C25H28Cl2F3N5O2/c1-34(2)15-19(36)16-37-20-7-5-18(6-8-20)32-24-31-12-10-23(33-24)35(13-3-11-25(28,29)30)22-14-17(26)4-9-21(22)27/h4-10,12,14,19,36H,3,11,13,15-16H2,1-2H3,(H,31,32,33)/p+1/fC25H29Cl2F3N5O2/h32,34H/q+1

InChI_3D 1S/C25H28Cl2F3N5O2/c1-34(2)15-19(36)16-37-20-7-5-18(6-8-20)32-24-31-12-10-23(33-24)35(13-3-11-25(28,29)30)22-14-17(26)4-9-21(22)27/h4-10,12,14,19,36H,3,11,13,15-16H2,1-2H3,(H,31,32,33)/p+1/t19-/m1/s1

AuxInfo 1/1/N:17,18,19,5,1,2,3,4,6,7,20,9,21,8,22,23,13,10,24,12,14,11,15,16,25,36,37,33,34,35,26,28,27,30,29,31,32/E:(1,2)(5,6)(7,8)(28,29,30)/F:m/E:m/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOFFFClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;;d7;s1d2;s8;s3d4;s5d8;s6d11;s7;;;;;s19;s19;;;s22s23;s20;s9d16;d15s16;s10s16;s11s15s21;s17s18s22;s24;s12s23;s25;s25;s25;s13;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s28;s31;s30;/rC:3.4741,2.9976,0;1.7391,3.0026,0;3.477,4.0028,0;1.742,4.0078,0;3.4744,-2.9924,0;2.6054,-3.4976,0;;2.6025,-1.4924,0;0,1.0051,0;2.6052,2.5026,0;1.7334,-1.9976,0;2.611,4.513,0;3.4685,-1.9924,0;1.7305,-3.0027,0;.8674,-.4976,0;1.7348,1.0051,0;6.5812,6.6355,0;6.9512,8.0005,0;-.8647,-2.4976,0;-1.7307,-2.9976,0;.0014,-1.9976,0;5.2163,7.0055,0;3.4813,6.0105,0;4.3488,6.508,0;-2.5967,-3.4976,0;.8674,1.5126,0;1.7348,0,0;2.6023,1.5026,0;.8674,-1.4976,0;6.0837,7.503,0;3.8513,7.3754,0;2.6139,5.513,0;-3.0967,-2.6316,0;-2.0967,-4.3636,0;-3.4627,-3.9976,0;4.3331,-1.4899,0;.8659,-3.5053,0;3.906,2.7457,0;1.3057,2.7532,0;3.9115,4.2502,0;1.309,4.2578,0;3.9085,-3.2405,0;2.6083,-3.9976,0;-.4327,-.2506,0;2.6017,-.9924,0;-.4337,1.2538,0;6.1475,6.3867,0;7.015,6.8842,0;6.83,6.2018,0;7.1999,7.5667,0;7.3849,8.2492,0;6.7024,8.4342,0;-.6147,-2.9306,0;-1.1147,-2.0646,0;-1.9807,-2.5646,0;-1.4807,-3.4306,0;.2514,-2.4306,0;-.2486,-1.5646,0;5.465,6.5717,0;4.9675,7.4392,0;3.2326,6.4442,0;3.7301,5.5767,0;4.5975,6.0742,0;3.0346,1.2513,0;4.1025,7.8077,0;5.835,7.9367,0;

Duplicates CHEMBL101887_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101887_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101887_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101887_s0_p7.sdf

Formula	C₂₅H₂₉Cl₂F₃N₅O₂
MW	559.44
InChIKey	HQGMRHNRHQZULO-QAMUDHIUNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	66
Number_Heavy_Atoms	37
Number_Rings	3
Number_Bonds	68
Rotat_Bonds	13
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	5.08
logP	4.9648
PSA	74.95
MR	141.688
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-27.18327
PM7_Total_Energy_ev	-6907.6482
PM7_Electronic_Energy_ev	-66002.61905
PM7_Dipole_Debye	12.95588
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.959
PM7_LUMO_Energy_ev	-3.695
PM7_COSMO_Area_square_ang	460.16
PM7_COSMO_Volue_cubic_ang	639.88
PM7_Electron_Affinity_ev	3.695
PM7_Ionization_Energy_ev	10.959
PM7_Energy_Gap_ev	7.264
PM7_Global_Hardness_ev	3.632
PM7_Global_Softness_ev	0.2753303964757709
PM7_Chemical_Potential_ev	-7.327
PM7_Electronigativity_ev	7.327
PM7_Back_Donation_Energy_ev	-0.908
PM7_Electrophilicity_ev	7.390546393171806
OPENEYE_Name	[(2~{R})-3-[4-[[4-[2,5-dichloro-~{N}-(4,4,4-trifluorobutyl)anilino]pyrimidin-2-yl]amino]phenoxy]-2-hydroxy-propyl]-dimethyl-ammonium
SMILES	c1cc(ccc1Nc2nccc(n2)N(c3cc(ccc3Cl)Cl)CCCC(F)(F)F)OCC(C[NH+](C)C)O
Canonical_SMILES	C[NH+](C[C@H](COc1ccc(cc1)Nc1nccc(n1)N(c1cc(Cl)ccc1Cl)CCCC(F)(F)F)O)C
InChI	1/C25H28Cl2F3N5O2/c1-34(2)15-19(36)16-37-20-7-5-18(6-8-20)32-24-31-12-10-23(33-24)35(13-3-11-25(28,29)30)22-14-17(26)4-9-21(22)27/h4-10,12,14,19,36H,3,11,13,15-16H2,1-2H3,(H,31,32,33)/p+1/fC25H29Cl2F3N5O2/h32,34H/q+1
InChI_3D	1S/C25H28Cl2F3N5O2/c1-34(2)15-19(36)16-37-20-7-5-18(6-8-20)32-24-31-12-10-23(33-24)35(13-3-11-25(28,29)30)22-14-17(26)4-9-21(22)27/h4-10,12,14,19,36H,3,11,13,15-16H2,1-2H3,(H,31,32,33)/p+1/t19-/m1/s1
AuxInfo	1/1/N:17,18,19,5,1,2,3,4,6,7,20,9,21,8,22,23,13,10,24,12,14,11,15,16,25,36,37,33,34,35,26,28,27,30,29,31,32/E:(1,2)(5,6)(7,8)(28,29,30)/F:m/E:m/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOFFFClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;;d7;s1d2;s8;s3d4;s5d8;s6d11;s7;;;;;s19;s19;;;s22s23;s20;s9d16;d15s16;s10s16;s11s15s21;s17s18s22;s24;s12s23;s25;s25;s25;s13;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s28;s31;s30;/rC:3.4741,2.9976,0;1.7391,3.0026,0;3.477,4.0028,0;1.742,4.0078,0;3.4744,-2.9924,0;2.6054,-3.4976,0;;2.6025,-1.4924,0;0,1.0051,0;2.6052,2.5026,0;1.7334,-1.9976,0;2.611,4.513,0;3.4685,-1.9924,0;1.7305,-3.0027,0;.8674,-.4976,0;1.7348,1.0051,0;6.5812,6.6355,0;6.9512,8.0005,0;-.8647,-2.4976,0;-1.7307,-2.9976,0;.0014,-1.9976,0;5.2163,7.0055,0;3.4813,6.0105,0;4.3488,6.508,0;-2.5967,-3.4976,0;.8674,1.5126,0;1.7348,0,0;2.6023,1.5026,0;.8674,-1.4976,0;6.0837,7.503,0;3.8513,7.3754,0;2.6139,5.513,0;-3.0967,-2.6316,0;-2.0967,-4.3636,0;-3.4627,-3.9976,0;4.3331,-1.4899,0;.8659,-3.5053,0;3.906,2.7457,0;1.3057,2.7532,0;3.9115,4.2502,0;1.309,4.2578,0;3.9085,-3.2405,0;2.6083,-3.9976,0;-.4327,-.2506,0;2.6017,-.9924,0;-.4337,1.2538,0;6.1475,6.3867,0;7.015,6.8842,0;6.83,6.2018,0;7.1999,7.5667,0;7.3849,8.2492,0;6.7024,8.4342,0;-.6147,-2.9306,0;-1.1147,-2.0646,0;-1.9807,-2.5646,0;-1.4807,-3.4306,0;.2514,-2.4306,0;-.2486,-1.5646,0;5.465,6.5717,0;4.9675,7.4392,0;3.2326,6.4442,0;3.7301,5.5767,0;4.5975,6.0742,0;3.0346,1.2513,0;4.1025,7.8077,0;5.835,7.9367,0;
Duplicates	CHEMBL101887_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101887_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101887_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101887_s0_p7.sdf