CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194821_s0 (2537462)

Formula C₂₂H₂₂N₆O₂

MW 402.46

InChIKey HVTUXBZVPCNURI-JGGWPSDJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 54

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 8

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.25

logP 5.1407

PSA 121

MR 115.762

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 112.72648

PM7_Total_Energy_ev -4703.09483

PM7_Electronic_Energy_ev -36793.39973

PM7_Dipole_Debye 2.39806

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.914

PM7_LUMO_Energy_ev -0.574

PM7_COSMO_Area_square_ang 440.22

PM7_COSMO_Volue_cubic_ang 483.01

PM7_Electron_Affinity_ev 0.574

PM7_Ionization_Energy_ev 8.914

PM7_Energy_Gap_ev 8.34

PM7_Global_Hardness_ev 4.17

PM7_Global_Softness_ev 0.23980815347721823

PM7_Chemical_Potential_ev -4.744

PM7_Electronigativity_ev 4.744

PM7_Back_Donation_Energy_ev -1.0425

PM7_Electrophilicity_ev 2.69850551558753

OPENEYE_Name 5-[(3~{S})-3-methoxy-3-[4-[(~{E})-(4-methoxyphenyl)azo]phenyl]but-1-ynyl]pyrimidine-2,4-diamine

SMILES C(#CC(c1ccc(cc1)N=Nc2ccc(cc2)OC)(C)OC)c3cnc(nc3N)N

Canonical_SMILES COc1ccc(cc1)/N=N/c1ccc(cc1)[C@@](C#Cc1cnc(nc1N)N)(OC)C

InChI 1/C22H22N6O2/c1-22(30-3,13-12-15-14-25-21(24)26-20(15)23)16-4-6-17(7-5-16)27-28-18-8-10-19(29-2)11-9-18/h4-11,14H,1-3H3,(H4,23,24,25,26)/f/h23-24H2

InChI_3D 1S/C22H22N6O2/c1-22(30-3,13-12-15-14-25-21(24)26-20(15)23)16-4-6-17(7-5-16)27-28-18-8-10-19(29-2)11-9-18/h4-11,14H,1-3H3,(H4,23,24,25,26)/b28-27+/t22-/m1/s1

AuxInfo 1/1/N:19,20,21,3,4,5,6,7,8,9,10,1,2,11,12,13,14,15,16,17,18,22,27,28,23,24,25,26,29,30/E:(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;d3;s4;;;d7;s8;;s1d11;s3d4;s5d6;s7d8;s9d10;s12;;;;;s2s13s19;s11d18;d17s18;s14;s15w25;s17;s18;s16s20;s21s22;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s19;s20;s20;s20;s21;s21;s21;s27;s27;s28;s28;/rC:-.8653,-.5012,0;-1.7307,-1.0024,0;-1.0948,-2.3646,0;-2.5961,-3.2342,0;-.591,-3.2345,0;-2.0923,-4.104,0;.4139,-6.7032,0;1.9152,-5.8336,0;.9177,-7.573,0;2.419,-6.7034,0;0,1.0051,0;;-2.0948,-2.3689,0;-1.0872,-4.1086,0;.9152,-5.8379,0;1.9228,-7.5775,0;.8674,-.4976,0;1.7348,1.0051,0;-3.0972,-.6383,0;1.9252,-9.3096,0;-4.3267,-2.506,0;-2.596,-1.5036,0;.8674,1.5126,0;1.7348,0,0;-.586,-4.9739,0;.414,-4.9725,0;.8674,-1.4976,0;3.2529,1.8757,0;2.424,-8.4429,0;-3.4613,-2.0048,0;-.846,-1.9309,0;-3.0961,-3.2342,0;-.091,-3.2323,0;-2.343,-4.5367,0;-.0861,-6.7031,0;2.164,-5.3999,0;.667,-8.0056,0;2.919,-6.7013,0;-.4337,1.2538,0;-3.5299,-.8889,0;-2.6645,-.3877,0;-3.3478,-.2056,0;1.4918,-9.0602,0;2.3586,-9.559,0;1.6758,-9.7429,0;-4.5773,-2.0733,0;-4.0761,-2.9387,0;-4.7593,-2.7566,0;1.3004,-1.7476,0;.4344,-1.7476,0;3.2543,2.3757,0;3.6852,1.6245,0;

Duplicates CHEMBL5194821_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194821_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194821_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194821_s0.sdf

Formula	C₂₂H₂₂N₆O₂
MW	402.46
InChIKey	HVTUXBZVPCNURI-JGGWPSDJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	54
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	8
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.25
logP	5.1407
PSA	121
MR	115.762
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	112.72648
PM7_Total_Energy_ev	-4703.09483
PM7_Electronic_Energy_ev	-36793.39973
PM7_Dipole_Debye	2.39806
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.914
PM7_LUMO_Energy_ev	-0.574
PM7_COSMO_Area_square_ang	440.22
PM7_COSMO_Volue_cubic_ang	483.01
PM7_Electron_Affinity_ev	0.574
PM7_Ionization_Energy_ev	8.914
PM7_Energy_Gap_ev	8.34
PM7_Global_Hardness_ev	4.17
PM7_Global_Softness_ev	0.23980815347721823
PM7_Chemical_Potential_ev	-4.744
PM7_Electronigativity_ev	4.744
PM7_Back_Donation_Energy_ev	-1.0425
PM7_Electrophilicity_ev	2.69850551558753
OPENEYE_Name	5-[(3~{S})-3-methoxy-3-[4-[(~{E})-(4-methoxyphenyl)azo]phenyl]but-1-ynyl]pyrimidine-2,4-diamine
SMILES	C(#CC(c1ccc(cc1)N=Nc2ccc(cc2)OC)(C)OC)c3cnc(nc3N)N
Canonical_SMILES	COc1ccc(cc1)/N=N/c1ccc(cc1)[C@@](C#Cc1cnc(nc1N)N)(OC)C
InChI	1/C22H22N6O2/c1-22(30-3,13-12-15-14-25-21(24)26-20(15)23)16-4-6-17(7-5-16)27-28-18-8-10-19(29-2)11-9-18/h4-11,14H,1-3H3,(H4,23,24,25,26)/f/h23-24H2
InChI_3D	1S/C22H22N6O2/c1-22(30-3,13-12-15-14-25-21(24)26-20(15)23)16-4-6-17(7-5-16)27-28-18-8-10-19(29-2)11-9-18/h4-11,14H,1-3H3,(H4,23,24,25,26)/b28-27+/t22-/m1/s1
AuxInfo	1/1/N:19,20,21,3,4,5,6,7,8,9,10,1,2,11,12,13,14,15,16,17,18,22,27,28,23,24,25,26,29,30/E:(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;d3;s4;;;d7;s8;;s1d11;s3d4;s5d6;s7d8;s9d10;s12;;;;;s2s13s19;s11d18;d17s18;s14;s15w25;s17;s18;s16s20;s21s22;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s19;s20;s20;s20;s21;s21;s21;s27;s27;s28;s28;/rC:-.8653,-.5012,0;-1.7307,-1.0024,0;-1.0948,-2.3646,0;-2.5961,-3.2342,0;-.591,-3.2345,0;-2.0923,-4.104,0;.4139,-6.7032,0;1.9152,-5.8336,0;.9177,-7.573,0;2.419,-6.7034,0;0,1.0051,0;;-2.0948,-2.3689,0;-1.0872,-4.1086,0;.9152,-5.8379,0;1.9228,-7.5775,0;.8674,-.4976,0;1.7348,1.0051,0;-3.0972,-.6383,0;1.9252,-9.3096,0;-4.3267,-2.506,0;-2.596,-1.5036,0;.8674,1.5126,0;1.7348,0,0;-.586,-4.9739,0;.414,-4.9725,0;.8674,-1.4976,0;3.2529,1.8757,0;2.424,-8.4429,0;-3.4613,-2.0048,0;-.846,-1.9309,0;-3.0961,-3.2342,0;-.091,-3.2323,0;-2.343,-4.5367,0;-.0861,-6.7031,0;2.164,-5.3999,0;.667,-8.0056,0;2.919,-6.7013,0;-.4337,1.2538,0;-3.5299,-.8889,0;-2.6645,-.3877,0;-3.3478,-.2056,0;1.4918,-9.0602,0;2.3586,-9.559,0;1.6758,-9.7429,0;-4.5773,-2.0733,0;-4.0761,-2.9387,0;-4.7593,-2.7566,0;1.3004,-1.7476,0;.4344,-1.7476,0;3.2543,2.3757,0;3.6852,1.6245,0;
Duplicates	CHEMBL5194821_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194821_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194821_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194821_s0.sdf