CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188175_p0 (2530129)

Formula C₂₄H₂₈ClFN₈O

MW 498.99

InChIKey VAXKDJXJCBGPOZ-PUXXYCQMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 66

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.14

logP 4.8373

PSA 102.65

MR 145.049

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 17.9281

PM7_Total_Energy_ev -5842.22631

PM7_Electronic_Energy_ev -52058.68529

PM7_Dipole_Debye 1.35974

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.319

PM7_LUMO_Energy_ev -0.881

PM7_COSMO_Area_square_ang 494.57

PM7_COSMO_Volue_cubic_ang 575.89

PM7_Electron_Affinity_ev 0.881

PM7_Ionization_Energy_ev 8.319

PM7_Energy_Gap_ev 7.438

PM7_Global_Hardness_ev 3.719

PM7_Global_Softness_ev 0.26888948642108096

PM7_Chemical_Potential_ev -4.6

PM7_Electronigativity_ev 4.6

PM7_Back_Donation_Energy_ev -0.92975

PM7_Electrophilicity_ev 2.8448507663350364

OPENEYE_Name 3-[4-[5-[(5-amino-6-chloro-pyrimidin-4-yl)amino]-2-fluoro-4-(4-methylpiperazin-1-yl)phenyl]phenyl]-1,1-dimethyl-urea

SMILES c1cc(ccc1c2cc(c(cc2F)N3CCN(CC3)C)Nc4c(c(ncn4)Cl)N)NC(=O)N(C)C

Canonical_SMILES CN1CCN(CC1)c1cc(F)c(cc1Nc1ncnc(c1N)Cl)c1ccc(cc1)NC(=O)N(C)C

InChI 1/C24H28ClFN8O/c1-32(2)24(35)30-16-6-4-15(5-7-16)17-12-19(31-23-21(27)22(25)28-14-29-23)20(13-18(17)26)34-10-8-33(3)9-11-34/h4-7,12-14H,8-11,27H2,1-3H3,(H,30,35)(H,28,29,31)/f/h30-31H

InChI_3D 1S/C24H28ClFN8O/c1-32(2)24(35)30-16-6-4-15(5-7-16)17-12-19(31-23-21(27)22(25)28-14-29-23)20(13-18(17)26)34-10-8-33(3)9-11-34/h4-7,12-14H,8-11,27H2,1-3H3,(H,30,35)(H,28,29,31)

AuxInfo 1/1/N:23,24,22,1,2,3,4,20,21,18,19,5,6,7,8,11,9,14,12,10,13,16,15,17,35,34,29,26,25,31,30,32,28,27,33/E:(1,2)(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOFClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;d5s8;s6;s3d4;s5d10;;d6s9;d13;s13;;;;s18;s19;;;;d7s15;s7d16;s10s18s19;s20s21s22;s13;s12s15;s11s17;s17s23s24;d17;s14;s16;s1;s2;s3;s4;s5;s6;s7;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s29;s29;s30;s31;/rC:1.7234,4.0052,0;.856,5.5078,0;2.594,4.5077,0;1.7266,6.0103,0;-.0043,3.0026,0;-1.7422,4.0028,0;1.7348,1.0051,0;.8589,4.5077,0;-.0072,4.0078,0;-1.7393,2.9976,0;2.6,5.5128,0;-.8704,2.5026,0;;-.8762,4.513,0;0,1.0051,0;.8674,-.4976,0;3.4661,7.0128,0;-4.1178,2.6146,0;-3.2439,1.116,0;-4.9861,2.1083,0;-4.1122,.6097,0;-5.8514,.5996,0;4.3322,8.5127,0;5.1981,7.0127,0;.8674,1.5126,0;1.7348,0,0;-3.251,2.116,0;-4.9875,1.1034,0;-.8653,-.5012,0;-.8675,1.5026,0;3.466,6.0128,0;4.3321,7.5127,0;2.6001,7.5128,0;-.8791,5.513,0;.8674,-1.4976,0;1.7227,3.5052,0;.4227,5.7572,0;3.0262,4.2564,0;1.7251,6.5103,0;.4291,2.7532,0;-2.1767,4.2502,0;2.1685,1.2538,0;-3.7974,2.9985,0;-4.4405,2.9966,0;-3.0704,.6471,0;-2.7521,1.2059,0;-5.1582,2.5778,0;-5.4784,2.0213,0;-4.4304,.2241,0;-3.7884,.2287,0;-6.1033,1.0315,0;-5.5995,.1677,0;-6.2833,.3477,0;3.8322,8.5128,0;4.8322,8.5127,0;4.3322,9.0127,0;5.4482,7.4457,0;4.9481,6.5797,0;5.6311,6.7627,0;-.8646,-1.0012,0;-1.2987,-.2518,0;-1.2998,1.2513,0;3.899,5.7628,0;

Duplicates CHEMBL5188175_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188175_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188175_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188175_p0.sdf

Formula	C₂₄H₂₈ClFN₈O
MW	498.99
InChIKey	VAXKDJXJCBGPOZ-PUXXYCQMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	66
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.14
logP	4.8373
PSA	102.65
MR	145.049
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	17.9281
PM7_Total_Energy_ev	-5842.22631
PM7_Electronic_Energy_ev	-52058.68529
PM7_Dipole_Debye	1.35974
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.319
PM7_LUMO_Energy_ev	-0.881
PM7_COSMO_Area_square_ang	494.57
PM7_COSMO_Volue_cubic_ang	575.89
PM7_Electron_Affinity_ev	0.881
PM7_Ionization_Energy_ev	8.319
PM7_Energy_Gap_ev	7.438
PM7_Global_Hardness_ev	3.719
PM7_Global_Softness_ev	0.26888948642108096
PM7_Chemical_Potential_ev	-4.6
PM7_Electronigativity_ev	4.6
PM7_Back_Donation_Energy_ev	-0.92975
PM7_Electrophilicity_ev	2.8448507663350364
OPENEYE_Name	3-[4-[5-[(5-amino-6-chloro-pyrimidin-4-yl)amino]-2-fluoro-4-(4-methylpiperazin-1-yl)phenyl]phenyl]-1,1-dimethyl-urea
SMILES	c1cc(ccc1c2cc(c(cc2F)N3CCN(CC3)C)Nc4c(c(ncn4)Cl)N)NC(=O)N(C)C
Canonical_SMILES	CN1CCN(CC1)c1cc(F)c(cc1Nc1ncnc(c1N)Cl)c1ccc(cc1)NC(=O)N(C)C
InChI	1/C24H28ClFN8O/c1-32(2)24(35)30-16-6-4-15(5-7-16)17-12-19(31-23-21(27)22(25)28-14-29-23)20(13-18(17)26)34-10-8-33(3)9-11-34/h4-7,12-14H,8-11,27H2,1-3H3,(H,30,35)(H,28,29,31)/f/h30-31H
InChI_3D	1S/C24H28ClFN8O/c1-32(2)24(35)30-16-6-4-15(5-7-16)17-12-19(31-23-21(27)22(25)28-14-29-23)20(13-18(17)26)34-10-8-33(3)9-11-34/h4-7,12-14H,8-11,27H2,1-3H3,(H,30,35)(H,28,29,31)
AuxInfo	1/1/N:23,24,22,1,2,3,4,20,21,18,19,5,6,7,8,11,9,14,12,10,13,16,15,17,35,34,29,26,25,31,30,32,28,27,33/E:(1,2)(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOFClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;d5s8;s6;s3d4;s5d10;;d6s9;d13;s13;;;;s18;s19;;;;d7s15;s7d16;s10s18s19;s20s21s22;s13;s12s15;s11s17;s17s23s24;d17;s14;s16;s1;s2;s3;s4;s5;s6;s7;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s29;s29;s30;s31;/rC:1.7234,4.0052,0;.856,5.5078,0;2.594,4.5077,0;1.7266,6.0103,0;-.0043,3.0026,0;-1.7422,4.0028,0;1.7348,1.0051,0;.8589,4.5077,0;-.0072,4.0078,0;-1.7393,2.9976,0;2.6,5.5128,0;-.8704,2.5026,0;;-.8762,4.513,0;0,1.0051,0;.8674,-.4976,0;3.4661,7.0128,0;-4.1178,2.6146,0;-3.2439,1.116,0;-4.9861,2.1083,0;-4.1122,.6097,0;-5.8514,.5996,0;4.3322,8.5127,0;5.1981,7.0127,0;.8674,1.5126,0;1.7348,0,0;-3.251,2.116,0;-4.9875,1.1034,0;-.8653,-.5012,0;-.8675,1.5026,0;3.466,6.0128,0;4.3321,7.5127,0;2.6001,7.5128,0;-.8791,5.513,0;.8674,-1.4976,0;1.7227,3.5052,0;.4227,5.7572,0;3.0262,4.2564,0;1.7251,6.5103,0;.4291,2.7532,0;-2.1767,4.2502,0;2.1685,1.2538,0;-3.7974,2.9985,0;-4.4405,2.9966,0;-3.0704,.6471,0;-2.7521,1.2059,0;-5.1582,2.5778,0;-5.4784,2.0213,0;-4.4304,.2241,0;-3.7884,.2287,0;-6.1033,1.0315,0;-5.5995,.1677,0;-6.2833,.3477,0;3.8322,8.5128,0;4.8322,8.5127,0;4.3322,9.0127,0;5.4482,7.4457,0;4.9481,6.5797,0;5.6311,6.7627,0;-.8646,-1.0012,0;-1.2987,-.2518,0;-1.2998,1.2513,0;3.899,5.7628,0;
Duplicates	CHEMBL5188175_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188175_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188175_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188175_p0.sdf