CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186686 (2528555)

Formula C₂₇H₂₅N₅O

MW 435.53

InChIKey GMSMVXQGFVQFBS-UHFFFAOYNA-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 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 4.85

logP 5.708

PSA 64.33

MR 133.448

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 112.94381

PM7_Total_Energy_ev -4877.72988

PM7_Electronic_Energy_ev -44602.85002

PM7_Dipole_Debye 4.37159

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.956

PM7_LUMO_Energy_ev -1.188

PM7_COSMO_Area_square_ang 453.01

PM7_COSMO_Volue_cubic_ang 523.94

PM7_Electron_Affinity_ev 1.188

PM7_Ionization_Energy_ev 7.956

PM7_Energy_Gap_ev 6.768

PM7_Global_Hardness_ev 3.384

PM7_Global_Softness_ev 0.29550827423167847

PM7_Chemical_Potential_ev -4.572

PM7_Electronigativity_ev 4.572

PM7_Back_Donation_Energy_ev -0.846

PM7_Electrophilicity_ev 3.088531914893617

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

SMILES c1ccc(cc1)Nc2cc-3nc4ccccc4n(c3cc2=NC(C)C)c5ccc(nc5)OC

Canonical_SMILES COc1ccc(cn1)n1c2c/c(=NC(C)C)/c(cc2nc2c1cccc2)Nc1ccccc1

InChI 1/C27H25N5O/c1-18(2)29-23-16-26-24(15-22(23)30-19-9-5-4-6-10-19)31-21-11-7-8-12-25(21)32(26)20-13-14-27(33-3)28-17-20/h4-18,30H,1-3H3

InChI_3D 1S/C27H25N5O/c1-18(2)29-23-16-26-24(15-22(23)30-19-9-5-4-6-10-19)31-21-11-7-8-12-25(21)32(26)20-13-14-27(33-3)28-17-20/h4-18,30H,1-3H3/b29-23+

AuxInfo 1/0/N:24,25,26,1,4,5,2,3,9,10,6,7,8,11,19,18,12,27,16,14,13,21,23,22,15,20,17,28,30,32,29,31,33/E:(1,2)(5,6)(9,10)/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;;s4;d5;d8;;d6;s8d12;d7s13;d9s10;s11;;;d18;d19;s19s20;s18s21;;;;s24s25;s12d17;s13d22;w23s27;s14s15s20;s16s21;s17s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s18;s19;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s32;/rC:6.0776,-4.261,0;;0,1.0056,0;5.2106,-3.7626,0;6.9456,-3.7643,0;.8679,-.4978,0;.8679,1.5134,0;1.7299,3.7613,0;5.2116,-2.7574,0;6.9466,-2.7591,0;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;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;6.0771,-4.761,0;-.4327,-.2506,0;-.4337,1.2543,0;4.7777,-4.0128,0;7.378,-4.0154,0;.8677,-.9978,0;.8679,2.0134,0;1.2979,3.5095,0;4.7781,-2.5082,0;7.3806,-2.5108,0;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 CHEMBL5186686

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186686.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186686.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186686.sdf

Formula	C₂₇H₂₅N₅O
MW	435.53
InChIKey	GMSMVXQGFVQFBS-UHFFFAOYNA-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	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	4.85
logP	5.708
PSA	64.33
MR	133.448
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	112.94381
PM7_Total_Energy_ev	-4877.72988
PM7_Electronic_Energy_ev	-44602.85002
PM7_Dipole_Debye	4.37159
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.956
PM7_LUMO_Energy_ev	-1.188
PM7_COSMO_Area_square_ang	453.01
PM7_COSMO_Volue_cubic_ang	523.94
PM7_Electron_Affinity_ev	1.188
PM7_Ionization_Energy_ev	7.956
PM7_Energy_Gap_ev	6.768
PM7_Global_Hardness_ev	3.384
PM7_Global_Softness_ev	0.29550827423167847
PM7_Chemical_Potential_ev	-4.572
PM7_Electronigativity_ev	4.572
PM7_Back_Donation_Energy_ev	-0.846
PM7_Electrophilicity_ev	3.088531914893617
OPENEYE_Name	(3~{E})-3-isopropylimino-5-(6-methoxy-3-pyridyl)-~{N}-phenyl-phenazin-2-amine
SMILES	c1ccc(cc1)Nc2cc-3nc4ccccc4n(c3cc2=NC(C)C)c5ccc(nc5)OC
Canonical_SMILES	COc1ccc(cn1)n1c2c/c(=NC(C)C)/c(cc2nc2c1cccc2)Nc1ccccc1
InChI	1/C27H25N5O/c1-18(2)29-23-16-26-24(15-22(23)30-19-9-5-4-6-10-19)31-21-11-7-8-12-25(21)32(26)20-13-14-27(33-3)28-17-20/h4-18,30H,1-3H3
InChI_3D	1S/C27H25N5O/c1-18(2)29-23-16-26-24(15-22(23)30-19-9-5-4-6-10-19)31-21-11-7-8-12-25(21)32(26)20-13-14-27(33-3)28-17-20/h4-18,30H,1-3H3/b29-23+
AuxInfo	1/0/N:24,25,26,1,4,5,2,3,9,10,6,7,8,11,19,18,12,27,16,14,13,21,23,22,15,20,17,28,30,32,29,31,33/E:(1,2)(5,6)(9,10)/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;;s4;d5;d8;;d6;s8d12;d7s13;d9s10;s11;;;d18;d19;s19s20;s18s21;;;;s24s25;s12d17;s13d22;w23s27;s14s15s20;s16s21;s17s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s18;s19;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s32;/rC:6.0776,-4.261,0;;0,1.0056,0;5.2106,-3.7626,0;6.9456,-3.7643,0;.8679,-.4978,0;.8679,1.5134,0;1.7299,3.7613,0;5.2116,-2.7574,0;6.9466,-2.7591,0;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;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;6.0771,-4.761,0;-.4327,-.2506,0;-.4337,1.2543,0;4.7777,-4.0128,0;7.378,-4.0154,0;.8677,-.9978,0;.8679,2.0134,0;1.2979,3.5095,0;4.7781,-2.5082,0;7.3806,-2.5108,0;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	CHEMBL5186686
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186686.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186686.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186686.sdf