CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198869_p7 (2541819)

Formula C₂₄H₂₆FN₈

MW 445.52

InChIKey RZYMQXHKHINOCE-WCMNUPLZNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 59

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 63

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.88

logP 4.4694

PSA 83.3

MR 136.362

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 261.20771

PM7_Total_Energy_ev -5245.13945

PM7_Electronic_Energy_ev -46205.87572

PM7_Dipole_Debye 24.87392

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.477

PM7_LUMO_Energy_ev -3.936

PM7_COSMO_Area_square_ang 452.7

PM7_COSMO_Volue_cubic_ang 531.28

PM7_Electron_Affinity_ev 3.936

PM7_Ionization_Energy_ev 10.477

PM7_Energy_Gap_ev 6.541

PM7_Global_Hardness_ev 3.2705

PM7_Global_Softness_ev 0.30576364470264483

PM7_Chemical_Potential_ev -7.2065

PM7_Electronigativity_ev 7.2065

PM7_Back_Donation_Energy_ev -0.817625

PM7_Electrophilicity_ev 7.939709868521633

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

SMILES c1cc(c(c2c1c(cnn2)Nc3ccnc(n3)Nc4ccc(cc4)N5CC[NH+](CC5)C)C)F

Canonical_SMILES C[NH+]1CCN(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)/p+1/fC24H26FN8/h28-29,32H/q+1

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)/p+1

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:59nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+NNFHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s30;/rC:.8679,-.4978,0;7.8174,-3.4999,0;8.6807,-1.9949,0;6.9455,-2.9997,0;7.8088,-1.4947,0;;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;8.6806,-2.9949,0;6.9368,-1.9946,0;2.6038,-.4989,0;0,1.0057,0;3.4696,-1.999,0;5.2047,-1.9994,0;10.4113,-2.9877,0;9.548,-4.4925,0;11.2831,-3.4879,0;10.4199,-4.9927,0;.8679,2.5135,0;13.0136,-4.1808,0;5.2104,-3.0043,0;3.4735,1.0079,0;2.6012,1.5124,0;4.3343,-1.4967,0;9.548,-3.4925,0;11.2917,-4.4928,0;2.6037,-1.4989,0;6.0694,-1.497,0;-.8675,1.5032,0;.8677,-.9978,0;7.8195,-3.9999,0;9.1134,-1.7443,0;6.5139,-3.2521,0;7.8089,-.9947,0;-.4327,-.2506,0;3.0334,-3.2483,0;4.3356,-4.0016,0;3.9078,-.2479,0;10.0881,-2.6062,0;10.7312,-2.6035,0;9.3779,-4.9627,0;9.0555,-4.4062,0;11.4519,-3.0172,0;11.7761,-3.5714,0;10.7408,-5.376,0;10.0988,-5.376,0;1.3679,2.5135,0;.3679,2.5135,0;.8679,3.0135,0;12.9245,-3.6888,0;13.1028,-4.6728,0;13.5056,-4.0917,0;2.1706,-1.7488,0;6.068,-.997,0;11.4631,-4.9625,0;

Duplicates CHEMBL5198869_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198869_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198869_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198869_p7.sdf

Formula	C₂₄H₂₆FN₈
MW	445.52
InChIKey	RZYMQXHKHINOCE-WCMNUPLZNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	59
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	63
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.88
logP	4.4694
PSA	83.3
MR	136.362
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	261.20771
PM7_Total_Energy_ev	-5245.13945
PM7_Electronic_Energy_ev	-46205.87572
PM7_Dipole_Debye	24.87392
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.477
PM7_LUMO_Energy_ev	-3.936
PM7_COSMO_Area_square_ang	452.7
PM7_COSMO_Volue_cubic_ang	531.28
PM7_Electron_Affinity_ev	3.936
PM7_Ionization_Energy_ev	10.477
PM7_Energy_Gap_ev	6.541
PM7_Global_Hardness_ev	3.2705
PM7_Global_Softness_ev	0.30576364470264483
PM7_Chemical_Potential_ev	-7.2065
PM7_Electronigativity_ev	7.2065
PM7_Back_Donation_Energy_ev	-0.817625
PM7_Electrophilicity_ev	7.939709868521633
OPENEYE_Name	~{N}4-(7-fluoro-8-methyl-cinnolin-4-yl)-~{N}2-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]pyrimidine-2,4-diamine
SMILES	c1cc(c(c2c1c(cnn2)Nc3ccnc(n3)Nc4ccc(cc4)N5CC[NH+](CC5)C)C)F
Canonical_SMILES	C[NH+]1CCN(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)/p+1/fC24H26FN8/h28-29,32H/q+1
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)/p+1
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:59nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+NNFHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s30;/rC:.8679,-.4978,0;7.8174,-3.4999,0;8.6807,-1.9949,0;6.9455,-2.9997,0;7.8088,-1.4947,0;;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;8.6806,-2.9949,0;6.9368,-1.9946,0;2.6038,-.4989,0;0,1.0057,0;3.4696,-1.999,0;5.2047,-1.9994,0;10.4113,-2.9877,0;9.548,-4.4925,0;11.2831,-3.4879,0;10.4199,-4.9927,0;.8679,2.5135,0;13.0136,-4.1808,0;5.2104,-3.0043,0;3.4735,1.0079,0;2.6012,1.5124,0;4.3343,-1.4967,0;9.548,-3.4925,0;11.2917,-4.4928,0;2.6037,-1.4989,0;6.0694,-1.497,0;-.8675,1.5032,0;.8677,-.9978,0;7.8195,-3.9999,0;9.1134,-1.7443,0;6.5139,-3.2521,0;7.8089,-.9947,0;-.4327,-.2506,0;3.0334,-3.2483,0;4.3356,-4.0016,0;3.9078,-.2479,0;10.0881,-2.6062,0;10.7312,-2.6035,0;9.3779,-4.9627,0;9.0555,-4.4062,0;11.4519,-3.0172,0;11.7761,-3.5714,0;10.7408,-5.376,0;10.0988,-5.376,0;1.3679,2.5135,0;.3679,2.5135,0;.8679,3.0135,0;12.9245,-3.6888,0;13.1028,-4.6728,0;13.5056,-4.0917,0;2.1706,-1.7488,0;6.068,-.997,0;11.4631,-4.9625,0;
Duplicates	CHEMBL5198869_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198869_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198869_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198869_p7.sdf