CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193762_p7 (2536303)

Formula C₂₈H₂₈N₇O₂

MW 494.58

InChIKey OBAQLSSSQKPYLE-IQHMQALPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 65

Number_Heavy_Atoms 37

Number_Rings 5

Number_Bonds 69

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 4.15

logP 4.3328

PSA 126.5

MR 144.652

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 230.90978

PM7_Total_Energy_ev -5702.14686

PM7_Electronic_Energy_ev -55277.21031

PM7_Dipole_Debye 8.59662

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.937

PM7_LUMO_Energy_ev -4.446

PM7_COSMO_Area_square_ang 490.35

PM7_COSMO_Volue_cubic_ang 594.33

PM7_Electron_Affinity_ev 4.446

PM7_Ionization_Energy_ev 10.937

PM7_Energy_Gap_ev 6.491

PM7_Global_Hardness_ev 3.2455

PM7_Global_Softness_ev 0.30811893390848866

PM7_Chemical_Potential_ev -7.6915

PM7_Electronigativity_ev 7.6915

PM7_Back_Donation_Energy_ev -0.811375

PM7_Electrophilicity_ev 9.114030542289324

OPENEYE_Name (~{R})-benzyl-[(2,4-diaminopteridin-6-yl)methyl]-[[4-(4-methoxyphenoxy)phenyl]methyl]ammonium

SMILES c1ccc(cc1)C[NH+](Cc2ccc(cc2)Oc3ccc(cc3)OC)Cc4cnc5c(n4)c(nc(n5)N)N

Canonical_SMILES COc1ccc(cc1)Oc1ccc(cc1)C[N@H+](Cc1cnc2c(n1)c(N)nc(n2)N)Cc1ccccc1

InChI 1/C28H27N7O2/c1-36-22-11-13-24(14-12-22)37-23-9-7-20(8-10-23)17-35(16-19-5-3-2-4-6-19)18-21-15-31-27-25(32-21)26(29)33-28(30)34-27/h2-15H,16-18H2,1H3,(H4,29,30,31,33,34)/p+1/fC28H28N7O2/h35H,29-30H2/q+1

InChI_3D 1S/C28H27N7O2/c1-36-22-11-13-24(14-12-22)37-23-9-7-20(8-10-23)17-35(16-19-5-3-2-4-6-19)18-21-15-31-27-25(32-21)26(29)33-28(30)34-27/h2-15H,16-18H2,1H3,(H4,29,30,31,33,34)/p+1

AuxInfo 1/1/N:25,1,2,3,4,5,6,7,8,9,12,13,10,11,14,26,27,28,15,16,21,20,18,19,17,23,22,24,33,34,29,30,32,31,35,37,36/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/F:m/E:m/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;;d10;s11;;d4s5;s6d7;;s8d9;s10d11;s12d13;d14;s17;s17;;;s15;s16;s21;s14d22;d17s21;s22d24;d23s24;s23;s24;s26s27s28;s18s19;s20s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s25;s25;s25;s26;s26;s27;s27;s28;s28;s33;s33;s34;s34;s35;/rC:.2795,-4.4727,0;-.7205,-4.477,0;.7808,-3.6074,0;-1.2244,-3.6072,0;.277,-2.7376,0;-4.3266,-1.5036,0;-3.4569,-3.0049,0;-5.1964,-2.0075,0;-4.3267,-3.5088,0;-7.5815,-1.6409,0;-8.4469,-3.1447,0;-8.4527,-1.1396,0;-9.3181,-2.6434,0;0,1.0057,0;-.7282,-2.7331,0;-3.4613,-2.0049,0;1.7371,0,0;-5.2009,-3.0126,0;-7.583,-2.641,0;-9.3255,-1.6383,0;;1.7358,1.0057,0;2.6038,-.4989,0;3.4735,1.0079,0;-10.1936,-.1395,0;-1.2294,-1.8678,0;-2.5959,-1.5037,0;-.8653,-.5012,0;.8679,1.5135,0;.8679,-.4978,0;2.6012,1.5124,0;3.4748,.0022,0;2.6037,-1.4989,0;4.3394,1.5081,0;-1.7306,-1.0025,0;-6.0662,-3.5138,0;-10.1922,-1.1395,0;.5301,-4.9054,0;-.9693,-4.9108,0;1.2808,-3.6074,0;-1.7243,-3.6094,0;.5276,-2.305,0;-4.3266,-1.0036,0;-3.0232,-3.2537,0;-5.629,-1.7568,0;-4.3246,-4.0088,0;-7.1485,-1.391,0;-8.4454,-3.6447,0;-8.452,-.6396,0;-9.75,-2.8953,0;-.4337,1.2544,0;-9.6936,-.1388,0;-10.6936,-.1402,0;-10.1943,.3605,0;-1.6621,-2.1184,0;-.7967,-1.6172,0;-2.8466,-1.071,0;-2.3453,-1.9363,0;-.6147,-.9339,0;-1.1159,-.0686,0;3.0367,-1.749,0;2.1706,-1.7488,0;4.3393,2.0081,0;4.7725,1.2582,0;-1.9812,-.5698,0;

Duplicates CHEMBL5193762_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193762_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193762_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193762_p7.sdf

Formula	C₂₈H₂₈N₇O₂
MW	494.58
InChIKey	OBAQLSSSQKPYLE-IQHMQALPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	65
Number_Heavy_Atoms	37
Number_Rings	5
Number_Bonds	69
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	4.15
logP	4.3328
PSA	126.5
MR	144.652
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	230.90978
PM7_Total_Energy_ev	-5702.14686
PM7_Electronic_Energy_ev	-55277.21031
PM7_Dipole_Debye	8.59662
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.937
PM7_LUMO_Energy_ev	-4.446
PM7_COSMO_Area_square_ang	490.35
PM7_COSMO_Volue_cubic_ang	594.33
PM7_Electron_Affinity_ev	4.446
PM7_Ionization_Energy_ev	10.937
PM7_Energy_Gap_ev	6.491
PM7_Global_Hardness_ev	3.2455
PM7_Global_Softness_ev	0.30811893390848866
PM7_Chemical_Potential_ev	-7.6915
PM7_Electronigativity_ev	7.6915
PM7_Back_Donation_Energy_ev	-0.811375
PM7_Electrophilicity_ev	9.114030542289324
OPENEYE_Name	(~{R})-benzyl-[(2,4-diaminopteridin-6-yl)methyl]-[[4-(4-methoxyphenoxy)phenyl]methyl]ammonium
SMILES	c1ccc(cc1)C[NH+](Cc2ccc(cc2)Oc3ccc(cc3)OC)Cc4cnc5c(n4)c(nc(n5)N)N
Canonical_SMILES	COc1ccc(cc1)Oc1ccc(cc1)C[N@H+](Cc1cnc2c(n1)c(N)nc(n2)N)Cc1ccccc1
InChI	1/C28H27N7O2/c1-36-22-11-13-24(14-12-22)37-23-9-7-20(8-10-23)17-35(16-19-5-3-2-4-6-19)18-21-15-31-27-25(32-21)26(29)33-28(30)34-27/h2-15H,16-18H2,1H3,(H4,29,30,31,33,34)/p+1/fC28H28N7O2/h35H,29-30H2/q+1
InChI_3D	1S/C28H27N7O2/c1-36-22-11-13-24(14-12-22)37-23-9-7-20(8-10-23)17-35(16-19-5-3-2-4-6-19)18-21-15-31-27-25(32-21)26(29)33-28(30)34-27/h2-15H,16-18H2,1H3,(H4,29,30,31,33,34)/p+1
AuxInfo	1/1/N:25,1,2,3,4,5,6,7,8,9,12,13,10,11,14,26,27,28,15,16,21,20,18,19,17,23,22,24,33,34,29,30,32,31,35,37,36/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/F:m/E:m/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;;d10;s11;;d4s5;s6d7;;s8d9;s10d11;s12d13;d14;s17;s17;;;s15;s16;s21;s14d22;d17s21;s22d24;d23s24;s23;s24;s26s27s28;s18s19;s20s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s25;s25;s25;s26;s26;s27;s27;s28;s28;s33;s33;s34;s34;s35;/rC:.2795,-4.4727,0;-.7205,-4.477,0;.7808,-3.6074,0;-1.2244,-3.6072,0;.277,-2.7376,0;-4.3266,-1.5036,0;-3.4569,-3.0049,0;-5.1964,-2.0075,0;-4.3267,-3.5088,0;-7.5815,-1.6409,0;-8.4469,-3.1447,0;-8.4527,-1.1396,0;-9.3181,-2.6434,0;0,1.0057,0;-.7282,-2.7331,0;-3.4613,-2.0049,0;1.7371,0,0;-5.2009,-3.0126,0;-7.583,-2.641,0;-9.3255,-1.6383,0;;1.7358,1.0057,0;2.6038,-.4989,0;3.4735,1.0079,0;-10.1936,-.1395,0;-1.2294,-1.8678,0;-2.5959,-1.5037,0;-.8653,-.5012,0;.8679,1.5135,0;.8679,-.4978,0;2.6012,1.5124,0;3.4748,.0022,0;2.6037,-1.4989,0;4.3394,1.5081,0;-1.7306,-1.0025,0;-6.0662,-3.5138,0;-10.1922,-1.1395,0;.5301,-4.9054,0;-.9693,-4.9108,0;1.2808,-3.6074,0;-1.7243,-3.6094,0;.5276,-2.305,0;-4.3266,-1.0036,0;-3.0232,-3.2537,0;-5.629,-1.7568,0;-4.3246,-4.0088,0;-7.1485,-1.391,0;-8.4454,-3.6447,0;-8.452,-.6396,0;-9.75,-2.8953,0;-.4337,1.2544,0;-9.6936,-.1388,0;-10.6936,-.1402,0;-10.1943,.3605,0;-1.6621,-2.1184,0;-.7967,-1.6172,0;-2.8466,-1.071,0;-2.3453,-1.9363,0;-.6147,-.9339,0;-1.1159,-.0686,0;3.0367,-1.749,0;2.1706,-1.7488,0;4.3393,2.0081,0;4.7725,1.2582,0;-1.9812,-.5698,0;
Duplicates	CHEMBL5193762_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193762_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193762_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193762_p7.sdf