CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198869_p0 (2541818)

Formula C₂₄H₂₅FN₈

MW 444.52

InChIKey RZYMQXHKHINOCE-LKHHGCNMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 62

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.88

logP 4.2552

PSA 82.1

MR 135.399

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 120.1451

PM7_Total_Energy_ev -5237.95857

PM7_Electronic_Energy_ev -45287.05266

PM7_Dipole_Debye 3.23966

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.74

PM7_LUMO_Energy_ev -1.643

PM7_COSMO_Area_square_ang 453.26

PM7_COSMO_Volue_cubic_ang 523.69

PM7_Electron_Affinity_ev 1.643

PM7_Ionization_Energy_ev 7.74

PM7_Energy_Gap_ev 6.097

PM7_Global_Hardness_ev 3.0485

PM7_Global_Softness_ev 0.3280301787764474

PM7_Chemical_Potential_ev -4.6915

PM7_Electronigativity_ev 4.6915

PM7_Back_Donation_Energy_ev -0.762125

PM7_Electrophilicity_ev 3.6100003690339513

OPENEYE_Name ~{N}4-(7-fluoro-8-methyl-cinnolin-4-yl)-~{N}2-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine

SMILES c1cc(c(c2c1c(cnn2)Nc3ccnc(n3)Nc4ccc(cc4)N5CCN(CC5)C)C)F

Canonical_SMILES CN1CCN(CC1)c1ccc(cc1)Nc1nccc(n1)Nc1cnnc2c1ccc(c2C)F

InChI 1/C24H25FN8/c1-16-20(25)8-7-19-21(15-27-31-23(16)19)29-22-9-10-26-24(30-22)28-17-3-5-18(6-4-17)33-13-11-32(2)12-14-33/h3-10,15H,11-14H2,1-2H3,(H2,26,28,29,30,31)/f/h28-29H

InChI_3D 1S/C24H25FN8/c1-16-20(25)8-7-19-21(15-27-31-23(16)19)29-22-9-10-26-24(30-22)28-17-3-5-18(6-4-17)33-13-11-32(2)12-14-33/h3-10,15H,11-14H2,1-2H3,(H2,26,28,29,30,31)

AuxInfo 1/1/N:23,24,4,5,2,3,1,6,7,8,21,22,19,20,9,11,14,13,10,16,15,17,12,18,33,25,26,32,31,28,27,30,29/E:(3,4)(5,6)(11,12)(13,14)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;;d7;;s1;;d10s11;s2d3;s4d5;d9s10;s6d11;s7;;;;s19;s20;s11;;s8d18;s9;s12d26;d17s18;s13s19s20;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;s24;s31;s32;/rC:.8679,-.4978,0;5.1928,1.7635,0;6.9278,1.7683,0;5.1956,.7583,0;6.9306,.7631,0;;3.4668,-2.999,0;4.3371,-3.5016,0;3.4748,.0022,0;1.7371,0,0;.8679,1.5135,0;1.7358,1.0057,0;6.0589,2.2634,0;6.0645,.253,0;2.6038,-.4989,0;0,1.0057,0;3.4696,-1.999,0;5.2047,-1.9994,0;6.9222,3.7634,0;5.1874,3.7586,0;6.9194,4.7685,0;5.1846,4.7637,0;.8679,2.5135,0;6.0478,6.2736,0;5.2104,-3.0043,0;3.4735,1.0079,0;2.6012,1.5124,0;4.3343,-1.4967,0;6.0562,3.2634,0;6.0506,5.2736,0;2.6037,-1.4989,0;6.0694,-1.497,0;-.8675,1.5032,0;.8677,-.9978,0;4.7595,2.0129,0;7.3598,2.0202,0;4.7625,.5084,0;7.365,.5156,0;-.4327,-.2506,0;3.0334,-3.2483,0;4.3356,-4.0016,0;3.9078,-.2479,0;7.0936,3.2937,0;7.4144,3.8512,0;4.6947,3.8436,0;5.0186,3.288,0;7.4119,4.6821,0;7.0909,5.2382,0;5.0105,5.2324,0;4.6926,4.6746,0;1.3679,2.5135,0;.3679,2.5135,0;.8679,3.0135,0;6.5478,6.275,0;5.5478,6.2722,0;6.0464,6.7736,0;2.1706,-1.7488,0;6.5031,-1.7458,0;

Duplicates CHEMBL5198869_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198869_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198869_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198869_p0.sdf

Formula	C₂₄H₂₅FN₈
MW	444.52
InChIKey	RZYMQXHKHINOCE-LKHHGCNMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	62
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.88
logP	4.2552
PSA	82.1
MR	135.399
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	120.1451
PM7_Total_Energy_ev	-5237.95857
PM7_Electronic_Energy_ev	-45287.05266
PM7_Dipole_Debye	3.23966
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.74
PM7_LUMO_Energy_ev	-1.643
PM7_COSMO_Area_square_ang	453.26
PM7_COSMO_Volue_cubic_ang	523.69
PM7_Electron_Affinity_ev	1.643
PM7_Ionization_Energy_ev	7.74
PM7_Energy_Gap_ev	6.097
PM7_Global_Hardness_ev	3.0485
PM7_Global_Softness_ev	0.3280301787764474
PM7_Chemical_Potential_ev	-4.6915
PM7_Electronigativity_ev	4.6915
PM7_Back_Donation_Energy_ev	-0.762125
PM7_Electrophilicity_ev	3.6100003690339513
OPENEYE_Name	~{N}4-(7-fluoro-8-methyl-cinnolin-4-yl)-~{N}2-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
SMILES	c1cc(c(c2c1c(cnn2)Nc3ccnc(n3)Nc4ccc(cc4)N5CCN(CC5)C)C)F
Canonical_SMILES	CN1CCN(CC1)c1ccc(cc1)Nc1nccc(n1)Nc1cnnc2c1ccc(c2C)F
InChI	1/C24H25FN8/c1-16-20(25)8-7-19-21(15-27-31-23(16)19)29-22-9-10-26-24(30-22)28-17-3-5-18(6-4-17)33-13-11-32(2)12-14-33/h3-10,15H,11-14H2,1-2H3,(H2,26,28,29,30,31)/f/h28-29H
InChI_3D	1S/C24H25FN8/c1-16-20(25)8-7-19-21(15-27-31-23(16)19)29-22-9-10-26-24(30-22)28-17-3-5-18(6-4-17)33-13-11-32(2)12-14-33/h3-10,15H,11-14H2,1-2H3,(H2,26,28,29,30,31)
AuxInfo	1/1/N:23,24,4,5,2,3,1,6,7,8,21,22,19,20,9,11,14,13,10,16,15,17,12,18,33,25,26,32,31,28,27,30,29/E:(3,4)(5,6)(11,12)(13,14)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;;d7;;s1;;d10s11;s2d3;s4d5;d9s10;s6d11;s7;;;;s19;s20;s11;;s8d18;s9;s12d26;d17s18;s13s19s20;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;s24;s31;s32;/rC:.8679,-.4978,0;5.1928,1.7635,0;6.9278,1.7683,0;5.1956,.7583,0;6.9306,.7631,0;;3.4668,-2.999,0;4.3371,-3.5016,0;3.4748,.0022,0;1.7371,0,0;.8679,1.5135,0;1.7358,1.0057,0;6.0589,2.2634,0;6.0645,.253,0;2.6038,-.4989,0;0,1.0057,0;3.4696,-1.999,0;5.2047,-1.9994,0;6.9222,3.7634,0;5.1874,3.7586,0;6.9194,4.7685,0;5.1846,4.7637,0;.8679,2.5135,0;6.0478,6.2736,0;5.2104,-3.0043,0;3.4735,1.0079,0;2.6012,1.5124,0;4.3343,-1.4967,0;6.0562,3.2634,0;6.0506,5.2736,0;2.6037,-1.4989,0;6.0694,-1.497,0;-.8675,1.5032,0;.8677,-.9978,0;4.7595,2.0129,0;7.3598,2.0202,0;4.7625,.5084,0;7.365,.5156,0;-.4327,-.2506,0;3.0334,-3.2483,0;4.3356,-4.0016,0;3.9078,-.2479,0;7.0936,3.2937,0;7.4144,3.8512,0;4.6947,3.8436,0;5.0186,3.288,0;7.4119,4.6821,0;7.0909,5.2382,0;5.0105,5.2324,0;4.6926,4.6746,0;1.3679,2.5135,0;.3679,2.5135,0;.8679,3.0135,0;6.5478,6.275,0;5.5478,6.2722,0;6.0464,6.7736,0;2.1706,-1.7488,0;6.5031,-1.7458,0;
Duplicates	CHEMBL5198869_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198869_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198869_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198869_p0.sdf