CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192220_p7 (2534592)

Formula C₂₃H₂₄FN₈

MW 431.5

InChIKey OZKYCVQWMFRIMD-OYONUOGZNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 56

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 60

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.5

logP 4.5181

PSA 95.47

MR 131.461

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 264.22979

PM7_Total_Energy_ev -5095.26148

PM7_Electronic_Energy_ev -44237.38559

PM7_Dipole_Debye 23.9415

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.562

PM7_LUMO_Energy_ev -3.832

PM7_COSMO_Area_square_ang 431.22

PM7_COSMO_Volue_cubic_ang 507.5

PM7_Electron_Affinity_ev 3.832

PM7_Ionization_Energy_ev 10.562

PM7_Energy_Gap_ev 6.73

PM7_Global_Hardness_ev 3.365

PM7_Global_Softness_ev 0.2971768202080238

PM7_Chemical_Potential_ev -7.197

PM7_Electronigativity_ev 7.197

PM7_Back_Donation_Energy_ev -0.84125

PM7_Electrophilicity_ev 7.696405497771174

OPENEYE_Name ~{N}4-(7-fluoro-8-methyl-cinnolin-4-yl)-~{N}2-(4-piperazin-4-ium-1-ylphenyl)pyrimidine-2,4-diamine

SMILES c1cc(c(c2c1c(cnn2)Nc3ccnc(n3)Nc4ccc(cc4)N5CC[NH2+]CC5)C)F

Canonical_SMILES Fc1ccc2c(c1C)nncc2Nc1ccnc(n1)Nc1ccc(cc1)N1CC[NH2+]CC1

InChI 1/C23H23FN8/c1-15-19(24)7-6-18-20(14-27-31-22(15)18)29-21-8-9-26-23(30-21)28-16-2-4-17(5-3-16)32-12-10-25-11-13-32/h2-9,14,25H,10-13H2,1H3,(H2,26,28,29,30,31)/p+1/fC23H24FN8/h25,28-29H/q+1

InChI_3D 1S/C23H23FN8/c1-15-19(24)7-6-18-20(14-27-31-22(15)18)29-21-8-9-26-23(30-21)28-16-2-4-17(5-3-16)32-12-10-25-11-13-32/h2-9,14,25H,10-13H2,1H3,(H2,26,28,29,30,31)/p+1

AuxInfo 1/1/N:23,4,5,2,3,1,6,7,8,19,20,21,22,9,11,14,13,10,16,15,17,12,18,32,28,24,25,31,30,27,26,29/E:(2,3)(4,5)(10,11)(12,13)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NNNFHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;;d7;;s1;;d10s11;s2d3;s4d5;d9s10;s6d11;s7;;;;s19;s20;s11;s8d18;s9;s12d25;d17s18;s19s20;s13s21s22;s15s17;s14s18;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s28;s30;s31;s28;/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;11.2831,-3.4879,0;10.4199,-4.9927,0;10.4113,-2.9877,0;9.548,-4.4925,0;.8679,2.5135,0;5.2104,-3.0043,0;3.4735,1.0079,0;2.6012,1.5124,0;4.3343,-1.4967,0;11.2917,-4.4928,0;9.548,-3.4925,0;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;11.4519,-3.0172,0;11.7761,-3.5714,0;10.7408,-5.376,0;10.0988,-5.376,0;10.0881,-2.6062,0;10.7312,-2.6035,0;9.3779,-4.9627,0;9.0555,-4.4062,0;1.3679,2.5135,0;.3679,2.5135,0;.8679,3.0135,0;11.7837,-4.4037,0;2.1706,-1.7488,0;6.068,-.997,0;11.4631,-4.9625,0;

Duplicates CHEMBL5192220_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192220_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192220_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192220_p7.sdf

Formula	C₂₃H₂₄FN₈
MW	431.5
InChIKey	OZKYCVQWMFRIMD-OYONUOGZNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	56
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	60
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.5
logP	4.5181
PSA	95.47
MR	131.461
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	264.22979
PM7_Total_Energy_ev	-5095.26148
PM7_Electronic_Energy_ev	-44237.38559
PM7_Dipole_Debye	23.9415
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.562
PM7_LUMO_Energy_ev	-3.832
PM7_COSMO_Area_square_ang	431.22
PM7_COSMO_Volue_cubic_ang	507.5
PM7_Electron_Affinity_ev	3.832
PM7_Ionization_Energy_ev	10.562
PM7_Energy_Gap_ev	6.73
PM7_Global_Hardness_ev	3.365
PM7_Global_Softness_ev	0.2971768202080238
PM7_Chemical_Potential_ev	-7.197
PM7_Electronigativity_ev	7.197
PM7_Back_Donation_Energy_ev	-0.84125
PM7_Electrophilicity_ev	7.696405497771174
OPENEYE_Name	~{N}4-(7-fluoro-8-methyl-cinnolin-4-yl)-~{N}2-(4-piperazin-4-ium-1-ylphenyl)pyrimidine-2,4-diamine
SMILES	c1cc(c(c2c1c(cnn2)Nc3ccnc(n3)Nc4ccc(cc4)N5CC[NH2+]CC5)C)F
Canonical_SMILES	Fc1ccc2c(c1C)nncc2Nc1ccnc(n1)Nc1ccc(cc1)N1CC[NH2+]CC1
InChI	1/C23H23FN8/c1-15-19(24)7-6-18-20(14-27-31-22(15)18)29-21-8-9-26-23(30-21)28-16-2-4-17(5-3-16)32-12-10-25-11-13-32/h2-9,14,25H,10-13H2,1H3,(H2,26,28,29,30,31)/p+1/fC23H24FN8/h25,28-29H/q+1
InChI_3D	1S/C23H23FN8/c1-15-19(24)7-6-18-20(14-27-31-22(15)18)29-21-8-9-26-23(30-21)28-16-2-4-17(5-3-16)32-12-10-25-11-13-32/h2-9,14,25H,10-13H2,1H3,(H2,26,28,29,30,31)/p+1
AuxInfo	1/1/N:23,4,5,2,3,1,6,7,8,19,20,21,22,9,11,14,13,10,16,15,17,12,18,32,28,24,25,31,30,27,26,29/E:(2,3)(4,5)(10,11)(12,13)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NNNFHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;;d7;;s1;;d10s11;s2d3;s4d5;d9s10;s6d11;s7;;;;s19;s20;s11;s8d18;s9;s12d25;d17s18;s19s20;s13s21s22;s15s17;s14s18;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s28;s30;s31;s28;/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;11.2831,-3.4879,0;10.4199,-4.9927,0;10.4113,-2.9877,0;9.548,-4.4925,0;.8679,2.5135,0;5.2104,-3.0043,0;3.4735,1.0079,0;2.6012,1.5124,0;4.3343,-1.4967,0;11.2917,-4.4928,0;9.548,-3.4925,0;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;11.4519,-3.0172,0;11.7761,-3.5714,0;10.7408,-5.376,0;10.0988,-5.376,0;10.0881,-2.6062,0;10.7312,-2.6035,0;9.3779,-4.9627,0;9.0555,-4.4062,0;1.3679,2.5135,0;.3679,2.5135,0;.8679,3.0135,0;11.7837,-4.4037,0;2.1706,-1.7488,0;6.068,-.997,0;11.4631,-4.9625,0;
Duplicates	CHEMBL5192220_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192220_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192220_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192220_p7.sdf