CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188263_p0 (2530229)

Formula C₂₄H₂₅FN₈

MW 444.52

InChIKey DMKDGVBLGDMHMJ-CYSPOYASNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 62

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.56

logP 4.1724

PSA 90.89

MR 134.747

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 109.83616

PM7_Total_Energy_ev -5238.15945

PM7_Electronic_Energy_ev -49082.44532

PM7_Dipole_Debye 6.49241

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.674

PM7_LUMO_Energy_ev -1.553

PM7_COSMO_Area_square_ang 407.22

PM7_COSMO_Volue_cubic_ang 531.55

PM7_Electron_Affinity_ev 1.553

PM7_Ionization_Energy_ev 8.674

PM7_Energy_Gap_ev 7.121

PM7_Global_Hardness_ev 3.5605

PM7_Global_Softness_ev 0.2808594298553574

PM7_Chemical_Potential_ev -5.1135

PM7_Electronigativity_ev 5.1135

PM7_Back_Donation_Energy_ev -0.890125

PM7_Electrophilicity_ev 3.67193965033001

OPENEYE_Name ~{N}2-[3-fluoro-5-(piperazin-1-ylmethyl)phenyl]-~{N}4-(8-methylcinnolin-4-yl)pyrimidine-2,4-diamine

SMILES c1cc2c(c(c1)C)nncc2Nc3ccnc(n3)Nc4cc(cc(c4)F)CN5CCNCC5

Canonical_SMILES Fc1cc(Nc2nccc(n2)Nc2cnnc3c2cccc3C)cc(c1)CN1CCNCC1

InChI 1/C24H25FN8/c1-16-3-2-4-20-21(14-28-32-23(16)20)30-22-5-6-27-24(31-22)29-19-12-17(11-18(25)13-19)15-33-9-7-26-8-10-33/h2-6,11-14,26H,7-10,15H2,1H3,(H2,27,29,30,31,32)/f/h29-30H

InChI_3D 1S/C24H25FN8/c1-16-3-2-4-20-21(14-28-32-23(16)20)30-22-5-6-27-24(31-22)29-19-12-17(11-18(25)13-19)15-33-9-7-26-8-10-33/h2-6,11-14,26H,7-10,15H2,1H3,(H2,27,29,30,31,32)

AuxInfo 1/1/N:23,1,3,2,4,8,19,20,21,22,6,5,7,9,24,11,12,16,14,10,15,17,13,18,33,29,25,26,32,31,28,27,30/E:(7,8)(9,10)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;d4;;s2;d3;d5s6;d10s11;s5d7;d9s10;d6s7;s4;;;;s19;s20;s11;s12;s8d18;s9;s13d26;d17s18;s19s20;s21s22s24;s15s17;s14s18;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s29;s31;s32;/rC:;.8679,-.4978,0;0,1.0057,0;3.4668,-2.999,0;7.8022,-1.4934,0;8.676,-2.9924,0;6.941,-2.9998,0;4.3371,-3.5016,0;3.4748,.0022,0;1.7371,0,0;.8679,1.5135,0;8.6718,-1.9872,0;1.7358,1.0057,0;6.9368,-1.9946,0;2.6038,-.4989,0;7.8107,-3.5038,0;3.4696,-1.999,0;5.2047,-1.9994,0;12.1417,-.9624,0;11.2658,.535,0;11.2741,-1.4699,0;10.3982,.0275,0;.8679,2.5135,0;9.5349,-1.4823,0;5.2104,-3.0043,0;3.4735,1.0079,0;2.6012,1.5124,0;4.3343,-1.4967,0;12.1333,.0375,0;10.3981,-.9774,0;2.6037,-1.4989,0;6.0694,-1.497,0;7.8149,-4.5038,0;-.4327,-.2506,0;.8677,-.9978,0;-.4337,1.2544,0;3.0334,-3.2483,0;7.8,-.9934,0;9.1108,-3.2393,0;6.5083,-3.2503,0;4.3356,-4.0016,0;3.9078,-.2479,0;12.6334,-.8719,0;12.3158,-1.4311,0;10.9426,.9165,0;11.5857,.9193,0;11.5984,-1.8505,0;10.9564,-1.856,0;9.906,-.0602,0;10.2254,.4967,0;.3679,2.5135,0;1.3679,2.5135,0;.8679,3.0135,0;9.2825,-1.0507,0;9.7874,-1.9139,0;12.5648,.29,0;2.1706,-1.7488,0;6.068,-.997,0;

Duplicates CHEMBL5188263_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188263_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188263_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188263_p0.sdf

Formula	C₂₄H₂₅FN₈
MW	444.52
InChIKey	DMKDGVBLGDMHMJ-CYSPOYASNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	62
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.56
logP	4.1724
PSA	90.89
MR	134.747
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	109.83616
PM7_Total_Energy_ev	-5238.15945
PM7_Electronic_Energy_ev	-49082.44532
PM7_Dipole_Debye	6.49241
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.674
PM7_LUMO_Energy_ev	-1.553
PM7_COSMO_Area_square_ang	407.22
PM7_COSMO_Volue_cubic_ang	531.55
PM7_Electron_Affinity_ev	1.553
PM7_Ionization_Energy_ev	8.674
PM7_Energy_Gap_ev	7.121
PM7_Global_Hardness_ev	3.5605
PM7_Global_Softness_ev	0.2808594298553574
PM7_Chemical_Potential_ev	-5.1135
PM7_Electronigativity_ev	5.1135
PM7_Back_Donation_Energy_ev	-0.890125
PM7_Electrophilicity_ev	3.67193965033001
OPENEYE_Name	~{N}2-[3-fluoro-5-(piperazin-1-ylmethyl)phenyl]-~{N}4-(8-methylcinnolin-4-yl)pyrimidine-2,4-diamine
SMILES	c1cc2c(c(c1)C)nncc2Nc3ccnc(n3)Nc4cc(cc(c4)F)CN5CCNCC5
Canonical_SMILES	Fc1cc(Nc2nccc(n2)Nc2cnnc3c2cccc3C)cc(c1)CN1CCNCC1
InChI	1/C24H25FN8/c1-16-3-2-4-20-21(14-28-32-23(16)20)30-22-5-6-27-24(31-22)29-19-12-17(11-18(25)13-19)15-33-9-7-26-8-10-33/h2-6,11-14,26H,7-10,15H2,1H3,(H2,27,29,30,31,32)/f/h29-30H
InChI_3D	1S/C24H25FN8/c1-16-3-2-4-20-21(14-28-32-23(16)20)30-22-5-6-27-24(31-22)29-19-12-17(11-18(25)13-19)15-33-9-7-26-8-10-33/h2-6,11-14,26H,7-10,15H2,1H3,(H2,27,29,30,31,32)
AuxInfo	1/1/N:23,1,3,2,4,8,19,20,21,22,6,5,7,9,24,11,12,16,14,10,15,17,13,18,33,29,25,26,32,31,28,27,30/E:(7,8)(9,10)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;d4;;s2;d3;d5s6;d10s11;s5d7;d9s10;d6s7;s4;;;;s19;s20;s11;s12;s8d18;s9;s13d26;d17s18;s19s20;s21s22s24;s15s17;s14s18;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s29;s31;s32;/rC:;.8679,-.4978,0;0,1.0057,0;3.4668,-2.999,0;7.8022,-1.4934,0;8.676,-2.9924,0;6.941,-2.9998,0;4.3371,-3.5016,0;3.4748,.0022,0;1.7371,0,0;.8679,1.5135,0;8.6718,-1.9872,0;1.7358,1.0057,0;6.9368,-1.9946,0;2.6038,-.4989,0;7.8107,-3.5038,0;3.4696,-1.999,0;5.2047,-1.9994,0;12.1417,-.9624,0;11.2658,.535,0;11.2741,-1.4699,0;10.3982,.0275,0;.8679,2.5135,0;9.5349,-1.4823,0;5.2104,-3.0043,0;3.4735,1.0079,0;2.6012,1.5124,0;4.3343,-1.4967,0;12.1333,.0375,0;10.3981,-.9774,0;2.6037,-1.4989,0;6.0694,-1.497,0;7.8149,-4.5038,0;-.4327,-.2506,0;.8677,-.9978,0;-.4337,1.2544,0;3.0334,-3.2483,0;7.8,-.9934,0;9.1108,-3.2393,0;6.5083,-3.2503,0;4.3356,-4.0016,0;3.9078,-.2479,0;12.6334,-.8719,0;12.3158,-1.4311,0;10.9426,.9165,0;11.5857,.9193,0;11.5984,-1.8505,0;10.9564,-1.856,0;9.906,-.0602,0;10.2254,.4967,0;.3679,2.5135,0;1.3679,2.5135,0;.8679,3.0135,0;9.2825,-1.0507,0;9.7874,-1.9139,0;12.5648,.29,0;2.1706,-1.7488,0;6.068,-.997,0;
Duplicates	CHEMBL5188263_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188263_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188263_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188263_p0.sdf