CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193762_p0 (2536302)

Formula C₂₈H₂₇N₇O₂

MW 493.57

InChIKey OBAQLSSSQKPYLE-AFXNFOHMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 37

Number_Rings 5

Number_Bonds 68

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 4.15

logP 5.7499

PSA 125.3

MR 143.395

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 100.1876

PM7_Total_Energy_ev -5694.64842

PM7_Electronic_Energy_ev -53230.38699

PM7_Dipole_Debye 3.36132

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.706

PM7_LUMO_Energy_ev -1.349

PM7_COSMO_Area_square_ang 498.77

PM7_COSMO_Volue_cubic_ang 588.09

PM7_Electron_Affinity_ev 1.349

PM7_Ionization_Energy_ev 8.706

PM7_Energy_Gap_ev 7.357

PM7_Global_Hardness_ev 3.6785

PM7_Global_Softness_ev 0.27184993883376374

PM7_Chemical_Potential_ev -5.0275

PM7_Electronigativity_ev 5.0275

PM7_Back_Donation_Energy_ev -0.919625

PM7_Electrophilicity_ev 3.435606395269811

OPENEYE_Name 6-[[benzyl-[[4-(4-methoxyphenoxy)phenyl]methyl]amino]methyl]pteridine-2,4-diamine

SMILES c1ccc(cc1)CN(Cc2ccc(cc2)Oc3ccc(cc3)OC)Cc4cnc5c(n4)c(nc(n5)N)N

Canonical_SMILES COc1ccc(cc1)Oc1ccc(cc1)CN(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)/f/h29-30H2

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)

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:64cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-1.7249,-5.0129,0;-2.5931,-4.5166,0;-.8581,-4.5141,0;-2.5946,-3.5114,0;-.8596,-3.5089,0;-4.328,-.5087,0;-3.4626,.9951,0;-5.1992,-.0073,0;-4.3339,1.4965,0;-7.5844,.3694,0;-8.454,1.8707,0;-8.4542,-.1344,0;-9.3238,1.3669,0;0,1.0057,0;-1.7278,-3.0025,0;-3.4641,-.0049,0;1.7371,0,0;-5.2066,.9978,0;-7.5887,1.3694,0;-9.3283,.3617,0;;1.7358,1.0057,0;2.6038,-.4989,0;3.4735,1.0079,0;-10.1922,-1.1395,0;-1.7292,-2.0025,0;-2.5974,-.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;-6.7234,1.8706,0;-10.1936,-.1395,0;-1.7242,-5.5129,0;-3.0254,-4.7678,0;-.4251,-4.7641,0;-3.0287,-3.2633,0;-.4262,-3.2596,0;-4.3265,-1.0087,0;-3.0296,1.2451,0;-5.6311,-.2592,0;-4.3331,1.9965,0;-7.1506,.1206,0;-8.454,2.3707,0;-8.452,-.6344,0;-9.7564,1.6175,0;-.4337,1.2544,0;-9.6922,-1.1388,0;-10.6922,-1.1402,0;-10.1915,-1.6395,0;-2.2292,-2.0032,0;-1.2292,-2.0017,0;-2.348,-.0703,0;-2.8467,-.9371,0;-.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;

Duplicates CHEMBL5193762_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193762_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193762_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193762_p0.sdf

Formula	C₂₈H₂₇N₇O₂
MW	493.57
InChIKey	OBAQLSSSQKPYLE-AFXNFOHMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	37
Number_Rings	5
Number_Bonds	68
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	4.15
logP	5.7499
PSA	125.3
MR	143.395
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	100.1876
PM7_Total_Energy_ev	-5694.64842
PM7_Electronic_Energy_ev	-53230.38699
PM7_Dipole_Debye	3.36132
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.706
PM7_LUMO_Energy_ev	-1.349
PM7_COSMO_Area_square_ang	498.77
PM7_COSMO_Volue_cubic_ang	588.09
PM7_Electron_Affinity_ev	1.349
PM7_Ionization_Energy_ev	8.706
PM7_Energy_Gap_ev	7.357
PM7_Global_Hardness_ev	3.6785
PM7_Global_Softness_ev	0.27184993883376374
PM7_Chemical_Potential_ev	-5.0275
PM7_Electronigativity_ev	5.0275
PM7_Back_Donation_Energy_ev	-0.919625
PM7_Electrophilicity_ev	3.435606395269811
OPENEYE_Name	6-[[benzyl-[[4-(4-methoxyphenoxy)phenyl]methyl]amino]methyl]pteridine-2,4-diamine
SMILES	c1ccc(cc1)CN(Cc2ccc(cc2)Oc3ccc(cc3)OC)Cc4cnc5c(n4)c(nc(n5)N)N
Canonical_SMILES	COc1ccc(cc1)Oc1ccc(cc1)CN(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)/f/h29-30H2
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)
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:64cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-1.7249,-5.0129,0;-2.5931,-4.5166,0;-.8581,-4.5141,0;-2.5946,-3.5114,0;-.8596,-3.5089,0;-4.328,-.5087,0;-3.4626,.9951,0;-5.1992,-.0073,0;-4.3339,1.4965,0;-7.5844,.3694,0;-8.454,1.8707,0;-8.4542,-.1344,0;-9.3238,1.3669,0;0,1.0057,0;-1.7278,-3.0025,0;-3.4641,-.0049,0;1.7371,0,0;-5.2066,.9978,0;-7.5887,1.3694,0;-9.3283,.3617,0;;1.7358,1.0057,0;2.6038,-.4989,0;3.4735,1.0079,0;-10.1922,-1.1395,0;-1.7292,-2.0025,0;-2.5974,-.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;-6.7234,1.8706,0;-10.1936,-.1395,0;-1.7242,-5.5129,0;-3.0254,-4.7678,0;-.4251,-4.7641,0;-3.0287,-3.2633,0;-.4262,-3.2596,0;-4.3265,-1.0087,0;-3.0296,1.2451,0;-5.6311,-.2592,0;-4.3331,1.9965,0;-7.1506,.1206,0;-8.454,2.3707,0;-8.452,-.6344,0;-9.7564,1.6175,0;-.4337,1.2544,0;-9.6922,-1.1388,0;-10.6922,-1.1402,0;-10.1915,-1.6395,0;-2.2292,-2.0032,0;-1.2292,-2.0017,0;-2.348,-.0703,0;-2.8467,-.9371,0;-.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;
Duplicates	CHEMBL5193762_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193762_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193762_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193762_p0.sdf