CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187097 (2528989)

Formula C₂₇H₂₄FN₅O

MW 453.52

InChIKey XKNRXIVKKDBLQY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 62

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.99

logP 5.8471

PSA 64.33

MR 133.406

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 66.52761

PM7_Total_Energy_ev -5329.92118

PM7_Electronic_Energy_ev -47040.6999

PM7_Dipole_Debye 6.34586

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.068

PM7_LUMO_Energy_ev -1.288

PM7_COSMO_Area_square_ang 460.72

PM7_COSMO_Volue_cubic_ang 533.57

PM7_Electron_Affinity_ev 1.288

PM7_Ionization_Energy_ev 8.068

PM7_Energy_Gap_ev 6.78

PM7_Global_Hardness_ev 3.39

PM7_Global_Softness_ev 0.2949852507374631

PM7_Chemical_Potential_ev -4.678

PM7_Electronigativity_ev 4.678

PM7_Back_Donation_Energy_ev -0.8475

PM7_Electrophilicity_ev 3.227682005899705

OPENEYE_Name (3~{E})-~{N}-(4-fluorophenyl)-3-isopropylimino-5-(6-methoxy-3-pyridyl)phenazin-2-amine

SMILES c1ccc2c(c1)nc-3cc(c(=NC(C)C)cc3n2c4ccc(nc4)OC)Nc5ccc(cc5)F

Canonical_SMILES COc1ccc(cn1)n1c2c/c(=NC(C)C)/c(cc2nc2c1cccc2)Nc1ccc(cc1)F

InChI 1/C27H24FN5O/c1-17(2)30-23-15-26-24(14-22(23)31-19-10-8-18(28)9-11-19)32-21-6-4-5-7-25(21)33(26)20-12-13-27(34-3)29-16-20/h4-17,31H,1-3H3

InChI_3D 1S/C27H24FN5O/c1-17(2)30-23-15-26-24(14-22(23)31-19-10-8-18(28)9-11-19)32-21-6-4-5-7-25(21)33(26)20-12-13-27(34-3)29-16-20/h4-17,31H,1-3H3/b30-23+

AuxInfo 1/0/N:24,25,26,1,2,3,4,8,9,6,7,5,10,19,18,11,27,16,15,13,12,21,23,22,14,20,17,34,28,30,32,29,31,33/E:(1,2)(8,9)(10,11)/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOFHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d6;s7;d5;;d3;s5d11;d4s12;s6d7;s8d9;s10;;;d18;d19;s19s20;s18s21;;;;s24s25;s11d17;s12d22;w23s27;s13s14s20;s15s21;s17s26;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s18;s19;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s32;/rC:;0,1.0056,0;.8679,-.4978,0;.8679,1.5134,0;1.7299,3.7613,0;6.9466,-2.7489,0;5.2116,-2.7472,0;6.9456,-3.7541,0;5.2106,-3.7524,0;1.7228,4.7613,0;3.465,3.7685,0;1.7371,0,0;2.5965,3.2623,0;1.7358,1.0056,0;6.0796,-2.2506,0;6.0776,-4.261,0;2.5913,5.2674,0;4.3415,1.5149,0;4.3422,-.5013,0;3.4735,1.0078,0;5.2158,.0003,0;3.4738,-.0003,0;5.2154,1.0084,0;7.0824,2.5072,0;5.0824,2.5085,0;1.7147,6.7613,0;6.0824,2.5078,0;3.4668,4.7736,0;2.6038,-.4989,0;6.0817,1.5078,0;2.6012,1.5123,0;6.0813,-.5006,0;2.5842,6.2674,0;6.0766,-5.261,0;-.4327,-.2506,0;-.4337,1.2543,0;.8677,-.9978,0;.8679,2.0134,0;1.2979,3.5095,0;7.3795,-2.4987,0;4.7792,-2.4961,0;7.3791,-4.0033,0;4.7766,-4.0007,0;1.2884,5.0088,0;3.8983,3.519,0;4.3406,2.0149,0;4.3417,-1.0013,0;7.0827,3.0072,0;7.0821,2.0072,0;7.5824,2.5069,0;5.0821,2.0085,0;5.0827,3.0085,0;4.5824,2.5088,0;1.4677,6.3265,0;1.9616,7.1961,0;1.2799,7.0082,0;6.0827,3.0078,0;6.5146,-.251,0;

Duplicates CHEMBL5187097

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187097.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187097.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187097.sdf

Formula	C₂₇H₂₄FN₅O
MW	453.52
InChIKey	XKNRXIVKKDBLQY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	62
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.99
logP	5.8471
PSA	64.33
MR	133.406
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	66.52761
PM7_Total_Energy_ev	-5329.92118
PM7_Electronic_Energy_ev	-47040.6999
PM7_Dipole_Debye	6.34586
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.068
PM7_LUMO_Energy_ev	-1.288
PM7_COSMO_Area_square_ang	460.72
PM7_COSMO_Volue_cubic_ang	533.57
PM7_Electron_Affinity_ev	1.288
PM7_Ionization_Energy_ev	8.068
PM7_Energy_Gap_ev	6.78
PM7_Global_Hardness_ev	3.39
PM7_Global_Softness_ev	0.2949852507374631
PM7_Chemical_Potential_ev	-4.678
PM7_Electronigativity_ev	4.678
PM7_Back_Donation_Energy_ev	-0.8475
PM7_Electrophilicity_ev	3.227682005899705
OPENEYE_Name	(3~{E})-~{N}-(4-fluorophenyl)-3-isopropylimino-5-(6-methoxy-3-pyridyl)phenazin-2-amine
SMILES	c1ccc2c(c1)nc-3cc(c(=NC(C)C)cc3n2c4ccc(nc4)OC)Nc5ccc(cc5)F
Canonical_SMILES	COc1ccc(cn1)n1c2c/c(=NC(C)C)/c(cc2nc2c1cccc2)Nc1ccc(cc1)F
InChI	1/C27H24FN5O/c1-17(2)30-23-15-26-24(14-22(23)31-19-10-8-18(28)9-11-19)32-21-6-4-5-7-25(21)33(26)20-12-13-27(34-3)29-16-20/h4-17,31H,1-3H3
InChI_3D	1S/C27H24FN5O/c1-17(2)30-23-15-26-24(14-22(23)31-19-10-8-18(28)9-11-19)32-21-6-4-5-7-25(21)33(26)20-12-13-27(34-3)29-16-20/h4-17,31H,1-3H3/b30-23+
AuxInfo	1/0/N:24,25,26,1,2,3,4,8,9,6,7,5,10,19,18,11,27,16,15,13,12,21,23,22,14,20,17,34,28,30,32,29,31,33/E:(1,2)(8,9)(10,11)/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOFHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d6;s7;d5;;d3;s5d11;d4s12;s6d7;s8d9;s10;;;d18;d19;s19s20;s18s21;;;;s24s25;s11d17;s12d22;w23s27;s13s14s20;s15s21;s17s26;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s18;s19;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s32;/rC:;0,1.0056,0;.8679,-.4978,0;.8679,1.5134,0;1.7299,3.7613,0;6.9466,-2.7489,0;5.2116,-2.7472,0;6.9456,-3.7541,0;5.2106,-3.7524,0;1.7228,4.7613,0;3.465,3.7685,0;1.7371,0,0;2.5965,3.2623,0;1.7358,1.0056,0;6.0796,-2.2506,0;6.0776,-4.261,0;2.5913,5.2674,0;4.3415,1.5149,0;4.3422,-.5013,0;3.4735,1.0078,0;5.2158,.0003,0;3.4738,-.0003,0;5.2154,1.0084,0;7.0824,2.5072,0;5.0824,2.5085,0;1.7147,6.7613,0;6.0824,2.5078,0;3.4668,4.7736,0;2.6038,-.4989,0;6.0817,1.5078,0;2.6012,1.5123,0;6.0813,-.5006,0;2.5842,6.2674,0;6.0766,-5.261,0;-.4327,-.2506,0;-.4337,1.2543,0;.8677,-.9978,0;.8679,2.0134,0;1.2979,3.5095,0;7.3795,-2.4987,0;4.7792,-2.4961,0;7.3791,-4.0033,0;4.7766,-4.0007,0;1.2884,5.0088,0;3.8983,3.519,0;4.3406,2.0149,0;4.3417,-1.0013,0;7.0827,3.0072,0;7.0821,2.0072,0;7.5824,2.5069,0;5.0821,2.0085,0;5.0827,3.0085,0;4.5824,2.5088,0;1.4677,6.3265,0;1.9616,7.1961,0;1.2799,7.0082,0;6.0827,3.0078,0;6.5146,-.251,0;
Duplicates	CHEMBL5187097
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187097.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187097.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187097.sdf