CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100659 (705)

Formula C₂₇H₂₄N₆O

MW 448.53

InChIKey GFOZGTWUCAGSEA-DFLUKEIKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 62

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 5.23

logP 5.4656

PSA 90.05

MR 134.641

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 131.20352

PM7_Total_Energy_ev -5050.09984

PM7_Electronic_Energy_ev -47800.5321

PM7_Dipole_Debye 5.58254

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.445

PM7_LUMO_Energy_ev -1.127

PM7_COSMO_Area_square_ang 445.33

PM7_COSMO_Volue_cubic_ang 539.37

PM7_Electron_Affinity_ev 1.127

PM7_Ionization_Energy_ev 8.445

PM7_Energy_Gap_ev 7.318

PM7_Global_Hardness_ev 3.659

PM7_Global_Softness_ev 0.2732987154960372

PM7_Chemical_Potential_ev -4.786

PM7_Electronigativity_ev 4.786

PM7_Back_Donation_Energy_ev -0.91475

PM7_Electrophilicity_ev 3.130062312107133

OPENEYE_Name ~{N}4,~{N}4-dibenzyl-6-(4-methoxyphenyl)pteridine-2,4-diamine

SMILES c1ccc(cc1)CN(c2c3c(ncc(n3)c4ccc(cc4)OC)nc(n2)N)Cc5ccccc5

Canonical_SMILES COc1ccc(cc1)c1cnc2c(n1)c(nc(n2)N)N(Cc1ccccc1)Cc1ccccc1

InChI 1/C27H24N6O/c1-34-22-14-12-21(13-15-22)23-16-29-25-24(30-23)26(32-27(28)31-25)33(17-19-8-4-2-5-9-19)18-20-10-6-3-7-11-20/h2-16H,17-18H2,1H3,(H2,28,29,31,32)/f/h28H2

InChI_3D 1S/C27H24N6O/c1-34-22-14-12-21(13-15-22)23-16-29-25-24(30-23)26(32-27(28)31-25)33(17-19-8-4-2-5-9-19)18-20-10-6-3-7-11-20/h2-16H,17-18H2,1H3,(H2,28,29,31,32)

AuxInfo 1/1/N:25,1,2,3,4,5,6,9,10,11,12,7,8,13,14,15,26,27,17,18,16,20,21,19,22,23,24,32,28,29,30,31,33,34/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)(14,15)(17,18)(19,20)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;;s3;d4;s5;d6;d7;s8;;s7d8;d9s10;d11s12;;s13d14;d15s16;s19;s19;;;s17;s18;s15d22;d19s21;s22d24;d23s24;s24;s23s26s27;s20s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s25;s25;s25;s26;s26;s27;s27;s32;s32;/rC:6.0765,-4.2545,0;-1.5193,-4.6286,0;5.2118,-4.7569,0;6.0795,-3.2545,0;-1.5221,-3.6286,0;-.6548,-5.1312,0;-1.7306,.0001,0;-.861,-1.5013,0;4.3413,-4.2542,0;5.209,-2.7518,0;-.6515,-3.1261,0;.2158,-4.6287,0;-2.6004,-.5038,0;-1.7308,-2.0051,0;0,1.0057,0;-.8653,-.5012,0;4.3355,-3.2491,0;.2219,-3.6236,0;1.7371,0,0;-2.6049,-1.5089,0;;1.7358,1.0057,0;2.6038,-.4989,0;3.4735,1.0079,0;-4.337,-1.5114,0;3.4696,-2.749,0;1.7375,-2.7488,0;.8679,1.5135,0;.8679,-.4978,0;2.6012,1.5124,0;3.4748,.0022,0;4.3394,1.5081,0;2.6036,-2.2489,0;-3.4703,-2.0101,0;6.5094,-4.5046,0;-1.9524,-4.8786,0;5.2125,-5.2569,0;6.5129,-3.0052,0;-1.9554,-3.3792,0;-.6556,-5.6312,0;-1.7306,.5001,0;-.4273,-1.75,0;3.909,-4.5055,0;5.2105,-2.2518,0;-.6529,-2.6261,0;.6481,-4.8801,0;-3.0331,-.2531,0;-1.7286,-2.5051,0;-.4337,1.2544,0;-4.0876,-1.078,0;-4.5864,-1.9447,0;-4.7704,-1.262,0;3.2195,-3.182,0;3.7196,-2.316,0;1.4876,-2.3158,0;1.9875,-3.1818,0;4.3393,2.0081,0;4.7725,1.2582,0;

Duplicates CHEMBL100659

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100659.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100659.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100659.sdf

Formula	C₂₇H₂₄N₆O
MW	448.53
InChIKey	GFOZGTWUCAGSEA-DFLUKEIKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	62
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	5.23
logP	5.4656
PSA	90.05
MR	134.641
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	131.20352
PM7_Total_Energy_ev	-5050.09984
PM7_Electronic_Energy_ev	-47800.5321
PM7_Dipole_Debye	5.58254
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.445
PM7_LUMO_Energy_ev	-1.127
PM7_COSMO_Area_square_ang	445.33
PM7_COSMO_Volue_cubic_ang	539.37
PM7_Electron_Affinity_ev	1.127
PM7_Ionization_Energy_ev	8.445
PM7_Energy_Gap_ev	7.318
PM7_Global_Hardness_ev	3.659
PM7_Global_Softness_ev	0.2732987154960372
PM7_Chemical_Potential_ev	-4.786
PM7_Electronigativity_ev	4.786
PM7_Back_Donation_Energy_ev	-0.91475
PM7_Electrophilicity_ev	3.130062312107133
OPENEYE_Name	~{N}4,~{N}4-dibenzyl-6-(4-methoxyphenyl)pteridine-2,4-diamine
SMILES	c1ccc(cc1)CN(c2c3c(ncc(n3)c4ccc(cc4)OC)nc(n2)N)Cc5ccccc5
Canonical_SMILES	COc1ccc(cc1)c1cnc2c(n1)c(nc(n2)N)N(Cc1ccccc1)Cc1ccccc1
InChI	1/C27H24N6O/c1-34-22-14-12-21(13-15-22)23-16-29-25-24(30-23)26(32-27(28)31-25)33(17-19-8-4-2-5-9-19)18-20-10-6-3-7-11-20/h2-16H,17-18H2,1H3,(H2,28,29,31,32)/f/h28H2
InChI_3D	1S/C27H24N6O/c1-34-22-14-12-21(13-15-22)23-16-29-25-24(30-23)26(32-27(28)31-25)33(17-19-8-4-2-5-9-19)18-20-10-6-3-7-11-20/h2-16H,17-18H2,1H3,(H2,28,29,31,32)
AuxInfo	1/1/N:25,1,2,3,4,5,6,9,10,11,12,7,8,13,14,15,26,27,17,18,16,20,21,19,22,23,24,32,28,29,30,31,33,34/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)(14,15)(17,18)(19,20)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;;s3;d4;s5;d6;d7;s8;;s7d8;d9s10;d11s12;;s13d14;d15s16;s19;s19;;;s17;s18;s15d22;d19s21;s22d24;d23s24;s24;s23s26s27;s20s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s25;s25;s25;s26;s26;s27;s27;s32;s32;/rC:6.0765,-4.2545,0;-1.5193,-4.6286,0;5.2118,-4.7569,0;6.0795,-3.2545,0;-1.5221,-3.6286,0;-.6548,-5.1312,0;-1.7306,.0001,0;-.861,-1.5013,0;4.3413,-4.2542,0;5.209,-2.7518,0;-.6515,-3.1261,0;.2158,-4.6287,0;-2.6004,-.5038,0;-1.7308,-2.0051,0;0,1.0057,0;-.8653,-.5012,0;4.3355,-3.2491,0;.2219,-3.6236,0;1.7371,0,0;-2.6049,-1.5089,0;;1.7358,1.0057,0;2.6038,-.4989,0;3.4735,1.0079,0;-4.337,-1.5114,0;3.4696,-2.749,0;1.7375,-2.7488,0;.8679,1.5135,0;.8679,-.4978,0;2.6012,1.5124,0;3.4748,.0022,0;4.3394,1.5081,0;2.6036,-2.2489,0;-3.4703,-2.0101,0;6.5094,-4.5046,0;-1.9524,-4.8786,0;5.2125,-5.2569,0;6.5129,-3.0052,0;-1.9554,-3.3792,0;-.6556,-5.6312,0;-1.7306,.5001,0;-.4273,-1.75,0;3.909,-4.5055,0;5.2105,-2.2518,0;-.6529,-2.6261,0;.6481,-4.8801,0;-3.0331,-.2531,0;-1.7286,-2.5051,0;-.4337,1.2544,0;-4.0876,-1.078,0;-4.5864,-1.9447,0;-4.7704,-1.262,0;3.2195,-3.182,0;3.7196,-2.316,0;1.4876,-2.3158,0;1.9875,-3.1818,0;4.3393,2.0081,0;4.7725,1.2582,0;
Duplicates	CHEMBL100659
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100659.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100659.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100659.sdf