CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101062 (1130)

Formula C₂₈H₂₆N₆O₂

MW 478.55

InChIKey CFIFWSGTEXYFLX-XIPNIRHDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 66

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 5.31

logP 5.4742

PSA 99.28

MR 141.133

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 97.05298

PM7_Total_Energy_ev -5494.78212

PM7_Electronic_Energy_ev -53495.05478

PM7_Dipole_Debye 4.72851

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.41

PM7_LUMO_Energy_ev -1.102

PM7_COSMO_Area_square_ang 466.16

PM7_COSMO_Volue_cubic_ang 570.09

PM7_Electron_Affinity_ev 1.102

PM7_Ionization_Energy_ev 8.41

PM7_Energy_Gap_ev 7.308

PM7_Global_Hardness_ev 3.654

PM7_Global_Softness_ev 0.27367268746579093

PM7_Chemical_Potential_ev -4.756

PM7_Electronigativity_ev 4.756

PM7_Back_Donation_Energy_ev -0.9135

PM7_Electrophilicity_ev 3.0951746031746032

OPENEYE_Name ~{N}4,~{N}4-dibenzyl-6-(3,4-dimethoxyphenyl)pteridine-2,4-diamine

SMILES c1ccc(cc1)CN(c2c3c(ncc(n3)c4ccc(c(c4)OC)OC)nc(n2)N)Cc5ccccc5

Canonical_SMILES COc1cc(ccc1OC)c1cnc2c(n1)c(nc(n2)N)N(Cc1ccccc1)Cc1ccccc1

InChI 1/C28H26N6O2/c1-35-23-14-13-21(15-24(23)36-2)22-16-30-26-25(31-22)27(33-28(29)32-26)34(17-19-9-5-3-6-10-19)18-20-11-7-4-8-12-20/h3-16H,17-18H2,1-2H3,(H2,29,30,32,33)/f/h29H2

InChI_3D 1S/C28H26N6O2/c1-35-23-14-13-21(15-24(23)36-2)22-16-30-26-25(31-22)27(33-28(29)32-26)34(17-19-9-5-3-6-10-19)18-20-11-7-4-8-12-20/h3-16H,17-18H2,1-2H3,(H2,29,30,32,33)

AuxInfo 1/1/N:25,26,1,2,3,4,5,6,8,9,10,11,7,12,13,14,27,28,16,17,15,21,19,20,18,22,23,24,33,29,30,31,32,34,35,36/E:(3,4)(5,6,7,8)(9,10,11,12)(17,18)(19,20)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;s3;d4;s5;d6;d7;;;s7d13;d8s9;d10s11;;s12;s13d19;d14s15;s18;s18;;;;s16;s17;s14d22;d18s21;s22d24;d23s24;s24;s23s27s28;s19s25;s20s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s33;s33;/rC:6.0765,-4.2545,0;-.8698,-4.2537,0;5.2118,-4.7569,0;6.0795,-3.2545,0;-.8725,-3.2537,0;-.0052,-4.7563,0;-1.5143,-1.8772,0;4.3413,-4.2542,0;5.209,-2.7518,0;-.0019,-2.7512,0;.8654,-4.2538,0;-2.3775,-2.3822,0;-2.3863,-.3771,0;0,1.0057,0;-1.5143,-.8772,0;4.3355,-3.2491,0;.8714,-3.2487,0;1.7371,0,0;-3.2494,-1.8821,0;-3.2583,-.877,0;;1.7358,1.0057,0;2.6038,-.4989,0;3.4735,1.0079,0;-4.1067,-3.3871,0;-4.9903,-.882,0;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;-4.1125,-2.3871,0;-4.1257,-.3795,0;6.5094,-4.5046,0;-1.3028,-4.5036,0;5.2125,-5.2569,0;6.5129,-3.0052,0;-1.3059,-3.0042,0;-.006,-5.2563,0;-1.0806,-2.1259,0;3.909,-4.5055,0;5.2105,-2.2518,0;-.0034,-2.2512,0;1.2976,-4.5051,0;-2.3753,-2.8822,0;-2.3862,.1229,0;-.4337,1.2544,0;-3.6067,-3.3842,0;-4.6067,-3.39,0;-4.1038,-3.8871,0;-4.7391,-1.3143,0;-5.2416,-.4497,0;-5.4226,-1.1332,0;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 CHEMBL101062

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101062.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101062.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101062.sdf

Formula	C₂₈H₂₆N₆O₂
MW	478.55
InChIKey	CFIFWSGTEXYFLX-XIPNIRHDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	66
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	5.31
logP	5.4742
PSA	99.28
MR	141.133
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	97.05298
PM7_Total_Energy_ev	-5494.78212
PM7_Electronic_Energy_ev	-53495.05478
PM7_Dipole_Debye	4.72851
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.41
PM7_LUMO_Energy_ev	-1.102
PM7_COSMO_Area_square_ang	466.16
PM7_COSMO_Volue_cubic_ang	570.09
PM7_Electron_Affinity_ev	1.102
PM7_Ionization_Energy_ev	8.41
PM7_Energy_Gap_ev	7.308
PM7_Global_Hardness_ev	3.654
PM7_Global_Softness_ev	0.27367268746579093
PM7_Chemical_Potential_ev	-4.756
PM7_Electronigativity_ev	4.756
PM7_Back_Donation_Energy_ev	-0.9135
PM7_Electrophilicity_ev	3.0951746031746032
OPENEYE_Name	~{N}4,~{N}4-dibenzyl-6-(3,4-dimethoxyphenyl)pteridine-2,4-diamine
SMILES	c1ccc(cc1)CN(c2c3c(ncc(n3)c4ccc(c(c4)OC)OC)nc(n2)N)Cc5ccccc5
Canonical_SMILES	COc1cc(ccc1OC)c1cnc2c(n1)c(nc(n2)N)N(Cc1ccccc1)Cc1ccccc1
InChI	1/C28H26N6O2/c1-35-23-14-13-21(15-24(23)36-2)22-16-30-26-25(31-22)27(33-28(29)32-26)34(17-19-9-5-3-6-10-19)18-20-11-7-4-8-12-20/h3-16H,17-18H2,1-2H3,(H2,29,30,32,33)/f/h29H2
InChI_3D	1S/C28H26N6O2/c1-35-23-14-13-21(15-24(23)36-2)22-16-30-26-25(31-22)27(33-28(29)32-26)34(17-19-9-5-3-6-10-19)18-20-11-7-4-8-12-20/h3-16H,17-18H2,1-2H3,(H2,29,30,32,33)
AuxInfo	1/1/N:25,26,1,2,3,4,5,6,8,9,10,11,7,12,13,14,27,28,16,17,15,21,19,20,18,22,23,24,33,29,30,31,32,34,35,36/E:(3,4)(5,6,7,8)(9,10,11,12)(17,18)(19,20)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;s3;d4;s5;d6;d7;;;s7d13;d8s9;d10s11;;s12;s13d19;d14s15;s18;s18;;;;s16;s17;s14d22;d18s21;s22d24;d23s24;s24;s23s27s28;s19s25;s20s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s33;s33;/rC:6.0765,-4.2545,0;-.8698,-4.2537,0;5.2118,-4.7569,0;6.0795,-3.2545,0;-.8725,-3.2537,0;-.0052,-4.7563,0;-1.5143,-1.8772,0;4.3413,-4.2542,0;5.209,-2.7518,0;-.0019,-2.7512,0;.8654,-4.2538,0;-2.3775,-2.3822,0;-2.3863,-.3771,0;0,1.0057,0;-1.5143,-.8772,0;4.3355,-3.2491,0;.8714,-3.2487,0;1.7371,0,0;-3.2494,-1.8821,0;-3.2583,-.877,0;;1.7358,1.0057,0;2.6038,-.4989,0;3.4735,1.0079,0;-4.1067,-3.3871,0;-4.9903,-.882,0;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;-4.1125,-2.3871,0;-4.1257,-.3795,0;6.5094,-4.5046,0;-1.3028,-4.5036,0;5.2125,-5.2569,0;6.5129,-3.0052,0;-1.3059,-3.0042,0;-.006,-5.2563,0;-1.0806,-2.1259,0;3.909,-4.5055,0;5.2105,-2.2518,0;-.0034,-2.2512,0;1.2976,-4.5051,0;-2.3753,-2.8822,0;-2.3862,.1229,0;-.4337,1.2544,0;-3.6067,-3.3842,0;-4.6067,-3.39,0;-4.1038,-3.8871,0;-4.7391,-1.3143,0;-5.2416,-.4497,0;-5.4226,-1.1332,0;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	CHEMBL101062
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101062.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101062.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101062.sdf