CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188263_p7 (2530230)

Formula C₂₄H₂₆FN₈

MW 445.52

InChIKey DMKDGVBLGDMHMJ-FHHSORFRNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 59

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 63

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.56

logP 4.3866

PSA 95.47

MR 135.71

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 240.2663

PM7_Total_Energy_ev -5245.78135

PM7_Electronic_Energy_ev -49211.66346

PM7_Dipole_Debye 11.39758

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.229

PM7_LUMO_Energy_ev -4.496

PM7_COSMO_Area_square_ang 414.38

PM7_COSMO_Volue_cubic_ang 524.14

PM7_Electron_Affinity_ev 4.496

PM7_Ionization_Energy_ev 11.229

PM7_Energy_Gap_ev 6.733

PM7_Global_Hardness_ev 3.3665

PM7_Global_Softness_ev 0.2970444081390168

PM7_Chemical_Potential_ev -7.8625

PM7_Electronigativity_ev 7.8625

PM7_Back_Donation_Energy_ev -0.841625

PM7_Electrophilicity_ev 9.181480209416307

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

SMILES c1cc2c(c(c1)C)nncc2Nc3ccnc(n3)Nc4cc(cc(c4)F)CN5CC[NH2+]CC5

Canonical_SMILES Fc1cc(Nc2nccc(n2)Nc2cnnc3c2cccc3C)cc(c1)CN1CC[NH2+]CC1

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)/p+1/fC24H26FN8/h26,29-30H/q+1

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)/p+1

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:59nCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NNNFHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s29;/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;11.2572,.53,0;12.1332,-.9674,0;10.3897,.0225,0;11.2656,-1.4749,0;.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;10.9329,.9106,0;11.575,.9161,0;12.6254,-.8797,0;12.3059,-1.4366,0;9.8979,-.068,0;10.2156,.4912,0;11.5888,-1.8564,0;10.9457,-1.8592,0;.3679,2.5135,0;1.3679,2.5135,0;.8679,3.0135,0;9.2825,-1.0507,0;9.7874,-1.9139,0;12.3007,.5087,0;2.1706,-1.7488,0;6.068,-.997,0;12.626,-.0474,0;

Duplicates CHEMBL5188263_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188263_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188263_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188263_p7.sdf

Formula	C₂₄H₂₆FN₈
MW	445.52
InChIKey	DMKDGVBLGDMHMJ-FHHSORFRNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	59
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	63
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.56
logP	4.3866
PSA	95.47
MR	135.71
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	240.2663
PM7_Total_Energy_ev	-5245.78135
PM7_Electronic_Energy_ev	-49211.66346
PM7_Dipole_Debye	11.39758
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.229
PM7_LUMO_Energy_ev	-4.496
PM7_COSMO_Area_square_ang	414.38
PM7_COSMO_Volue_cubic_ang	524.14
PM7_Electron_Affinity_ev	4.496
PM7_Ionization_Energy_ev	11.229
PM7_Energy_Gap_ev	6.733
PM7_Global_Hardness_ev	3.3665
PM7_Global_Softness_ev	0.2970444081390168
PM7_Chemical_Potential_ev	-7.8625
PM7_Electronigativity_ev	7.8625
PM7_Back_Donation_Energy_ev	-0.841625
PM7_Electrophilicity_ev	9.181480209416307
OPENEYE_Name	~{N}2-[3-fluoro-5-(piperazin-4-ium-1-ylmethyl)phenyl]-~{N}4-(8-methylcinnolin-4-yl)pyrimidine-2,4-diamine
SMILES	c1cc2c(c(c1)C)nncc2Nc3ccnc(n3)Nc4cc(cc(c4)F)CN5CC[NH2+]CC5
Canonical_SMILES	Fc1cc(Nc2nccc(n2)Nc2cnnc3c2cccc3C)cc(c1)CN1CC[NH2+]CC1
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)/p+1/fC24H26FN8/h26,29-30H/q+1
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)/p+1
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:59nCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NNNFHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s29;/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;11.2572,.53,0;12.1332,-.9674,0;10.3897,.0225,0;11.2656,-1.4749,0;.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;10.9329,.9106,0;11.575,.9161,0;12.6254,-.8797,0;12.3059,-1.4366,0;9.8979,-.068,0;10.2156,.4912,0;11.5888,-1.8564,0;10.9457,-1.8592,0;.3679,2.5135,0;1.3679,2.5135,0;.8679,3.0135,0;9.2825,-1.0507,0;9.7874,-1.9139,0;12.3007,.5087,0;2.1706,-1.7488,0;6.068,-.997,0;12.626,-.0474,0;
Duplicates	CHEMBL5188263_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188263_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188263_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188263_p7.sdf