CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101887_s0_p0 (2028)

Formula C₂₅H₂₈Cl₂F₃N₅O₂

MW 558.43

InChIKey HQGMRHNRHQZULO-OKPOJWAQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 37

Number_Rings 3

Number_Bonds 67

Rotat_Bonds 13

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 5.08

logP 6.3819

PSA 73.75

MR 140.431

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -166.35342

PM7_Total_Energy_ev -6900.59165

PM7_Electronic_Energy_ev -61303.87621

PM7_Dipole_Debye 2.30319

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.133

PM7_LUMO_Energy_ev -0.993

PM7_COSMO_Area_square_ang 515.47

PM7_COSMO_Volue_cubic_ang 635.09

PM7_Electron_Affinity_ev 0.993

PM7_Ionization_Energy_ev 8.133

PM7_Energy_Gap_ev 7.14

PM7_Global_Hardness_ev 3.57

PM7_Global_Softness_ev 0.2801120448179272

PM7_Chemical_Potential_ev -4.563

PM7_Electronigativity_ev 4.563

PM7_Back_Donation_Energy_ev -0.8925

PM7_Electrophilicity_ev 2.916102100840336

OPENEYE_Name (2~{R})-1-[4-[[4-[2,5-dichloro-~{N}-(4,4,4-trifluorobutyl)anilino]pyrimidin-2-yl]amino]phenoxy]-3-(dimethylamino)propan-2-ol

SMILES c1cc(ccc1Nc2nccc(n2)N(c3cc(ccc3Cl)Cl)CCCC(F)(F)F)OCC(CN(C)C)O

Canonical_SMILES CN(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)/f/h32H

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)/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:65cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOFFFClClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:4.3329,1.5001,0;3.4611,.0001,0;5.202,.995,0;4.3301,-.505,0;-2.3891,-3.3674,0;-1.5201,-3.8726,0;;-1.5172,-1.8674,0;0,1.0051,0;3.4668,1.0001,0;-.6481,-2.3726,0;5.205,-.0101,0;-2.3833,-2.3674,0;-.6452,-3.3777,0;.8674,-.4976,0;1.7348,1.0051,0;9.4295,-2.6204,0;7.927,-3.4821,0;2.5994,-2.4976,0;3.4655,-2.9976,0;1.7334,-1.9976,0;7.932,-1.7501,0;6.937,-.0151,0;7.4345,-.8826,0;4.3315,-3.4976,0;.8674,1.5126,0;1.7348,0,0;2.6023,1.5026,0;.8674,-1.4976,0;8.4295,-2.6175,0;6.5671,-1.3801,0;6.0696,-.5126,0;4.8315,-2.6316,0;3.8315,-4.3636,0;5.1975,-3.9976,0;-3.2478,-1.8649,0;.2194,-3.8803,0;4.3336,2.0001,0;3.027,-.248,0;5.635,1.245,0;4.3272,-1.005,0;-2.8232,-3.6155,0;-1.523,-4.3726,0;-.4327,-.2506,0;-1.5164,-1.3674,0;-.4337,1.2538,0;9.431,-2.1204,0;9.4281,-3.1204,0;9.9295,-2.6219,0;8.3593,-3.7334,0;7.4947,-3.2309,0;7.6758,-3.9144,0;2.3494,-2.9306,0;2.8494,-2.0646,0;3.7155,-2.5646,0;3.2155,-3.4306,0;1.4834,-2.4306,0;1.9834,-1.5646,0;8.3658,-1.5013,0;7.4983,-1.9988,0;7.3708,.2336,0;6.6883,.4186,0;7.8683,-.6339,0;2.6037,2.0026,0;6.5656,-1.8801,0;

Duplicates CHEMBL101887_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101887_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101887_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101887_s0_p0.sdf

Formula	C₂₅H₂₈Cl₂F₃N₅O₂
MW	558.43
InChIKey	HQGMRHNRHQZULO-OKPOJWAQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	37
Number_Rings	3
Number_Bonds	67
Rotat_Bonds	13
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	5.08
logP	6.3819
PSA	73.75
MR	140.431
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-166.35342
PM7_Total_Energy_ev	-6900.59165
PM7_Electronic_Energy_ev	-61303.87621
PM7_Dipole_Debye	2.30319
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.133
PM7_LUMO_Energy_ev	-0.993
PM7_COSMO_Area_square_ang	515.47
PM7_COSMO_Volue_cubic_ang	635.09
PM7_Electron_Affinity_ev	0.993
PM7_Ionization_Energy_ev	8.133
PM7_Energy_Gap_ev	7.14
PM7_Global_Hardness_ev	3.57
PM7_Global_Softness_ev	0.2801120448179272
PM7_Chemical_Potential_ev	-4.563
PM7_Electronigativity_ev	4.563
PM7_Back_Donation_Energy_ev	-0.8925
PM7_Electrophilicity_ev	2.916102100840336
OPENEYE_Name	(2~{R})-1-[4-[[4-[2,5-dichloro-~{N}-(4,4,4-trifluorobutyl)anilino]pyrimidin-2-yl]amino]phenoxy]-3-(dimethylamino)propan-2-ol
SMILES	c1cc(ccc1Nc2nccc(n2)N(c3cc(ccc3Cl)Cl)CCCC(F)(F)F)OCC(CN(C)C)O
Canonical_SMILES	CN(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)/f/h32H
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)/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:65cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOFFFClClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:4.3329,1.5001,0;3.4611,.0001,0;5.202,.995,0;4.3301,-.505,0;-2.3891,-3.3674,0;-1.5201,-3.8726,0;;-1.5172,-1.8674,0;0,1.0051,0;3.4668,1.0001,0;-.6481,-2.3726,0;5.205,-.0101,0;-2.3833,-2.3674,0;-.6452,-3.3777,0;.8674,-.4976,0;1.7348,1.0051,0;9.4295,-2.6204,0;7.927,-3.4821,0;2.5994,-2.4976,0;3.4655,-2.9976,0;1.7334,-1.9976,0;7.932,-1.7501,0;6.937,-.0151,0;7.4345,-.8826,0;4.3315,-3.4976,0;.8674,1.5126,0;1.7348,0,0;2.6023,1.5026,0;.8674,-1.4976,0;8.4295,-2.6175,0;6.5671,-1.3801,0;6.0696,-.5126,0;4.8315,-2.6316,0;3.8315,-4.3636,0;5.1975,-3.9976,0;-3.2478,-1.8649,0;.2194,-3.8803,0;4.3336,2.0001,0;3.027,-.248,0;5.635,1.245,0;4.3272,-1.005,0;-2.8232,-3.6155,0;-1.523,-4.3726,0;-.4327,-.2506,0;-1.5164,-1.3674,0;-.4337,1.2538,0;9.431,-2.1204,0;9.4281,-3.1204,0;9.9295,-2.6219,0;8.3593,-3.7334,0;7.4947,-3.2309,0;7.6758,-3.9144,0;2.3494,-2.9306,0;2.8494,-2.0646,0;3.7155,-2.5646,0;3.2155,-3.4306,0;1.4834,-2.4306,0;1.9834,-1.5646,0;8.3658,-1.5013,0;7.4983,-1.9988,0;7.3708,.2336,0;6.6883,.4186,0;7.8683,-.6339,0;2.6037,2.0026,0;6.5656,-1.8801,0;
Duplicates	CHEMBL101887_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101887_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101887_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101887_s0_p0.sdf