CompChem-Database: compound details

CompChem-Database: details for selected entry

DB05552 (5501)

Formula C₁₈H₁₄N₆O₂

MW 346.35

InChIKey UJIAQDJKSXQLIT-AWIDAIFANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 43

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.14

logP 3.4918

PSA 144.06

MR 98.8548

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 51.93014

PM7_Total_Energy_ev -4106.15779

PM7_Electronic_Energy_ev -31356.77585

PM7_Dipole_Debye 3.65308

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.069

PM7_LUMO_Energy_ev -1.577

PM7_COSMO_Area_square_ang 339.19

PM7_COSMO_Volue_cubic_ang 383.32

PM7_Electron_Affinity_ev 1.577

PM7_Ionization_Energy_ev 9.069

PM7_Energy_Gap_ev 7.492

PM7_Global_Hardness_ev 3.746

PM7_Global_Softness_ev 0.2669514148424987

PM7_Chemical_Potential_ev -5.323

PM7_Electronigativity_ev 5.323

PM7_Back_Donation_Energy_ev -0.9365

PM7_Electrophilicity_ev 3.78194460758142

OPENEYE_Name 3-[2,4-diamino-7-(3-hydroxyphenyl)pteridin-6-yl]phenol

SMILES c1cc(cc(c1)O)c2c(nc3c(n2)c(nc(n3)N)N)c4cccc(c4)O

Canonical_SMILES Oc1cccc(c1)c1nc2nc(N)nc(c2nc1c1cccc(c1)O)N

InChI 1/C18H14N6O2/c19-16-15-17(24-18(20)23-16)22-14(10-4-2-6-12(26)8-10)13(21-15)9-3-1-5-11(25)7-9/h1-8,25-26H,(H4,19,20,22,23,24)/f/h19-20H2

InChI_3D 1S/C18H14N6O2/c19-16-15-17(24-18(20)23-16)22-14(10-4-2-6-12(26)8-10)13(21-15)9-3-1-5-11(25)7-9/h1-8,25-26H,(H4,19,20,22,23,24)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,12,13,14,15,11,17,16,18,23,24,19,20,22,21,25,26/F:m/rA:40nCCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;;s3d7;s4d8;;d5s7;d6s8;s9;s10s14;d11;s11;;s11d14;d15s16;s16d18;d17s18;s17;s18;s12;s13;s1;s2;s3;s4;s5;s6;s7;s8;s23;s23;s24;s24;s25;s26;/rC:-2.3775,-2.3822,0;-2.6025,1.4957,0;-1.5143,-1.8772,0;-1.7328,1.0019,0;-3.2494,-1.8821,0;-2.6068,2.5008,0;-2.3863,-.3771,0;-.8718,2.5084,0;-1.5143,-.8772,0;-.8675,1.5032,0;1.7371,0,0;-3.2583,-.877,0;-1.7415,3.0123,0;;0,1.0057,0;1.7358,1.0057,0;2.6038,-.4989,0;3.4735,1.0079,0;.8679,-.4978,0;.8679,1.5135,0;2.6012,1.5124,0;3.4748,.0022,0;2.6037,-1.4989,0;4.3394,1.5081,0;-4.1257,-.3795,0;-1.7459,4.0123,0;-2.3753,-2.8822,0;-3.034,1.2432,0;-1.0806,-2.1259,0;-1.7306,.5019,0;-3.681,-2.1346,0;-3.0416,2.7477,0;-2.3862,.1229,0;-.4392,2.759,0;3.0367,-1.749,0;2.1706,-1.7488,0;4.3393,2.0081,0;4.7725,1.2582,0;-4.558,-.6307,0;-2.18,4.2604,0;

Duplicates DB05552

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05552.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05552.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05552.sdf

Formula	C₁₈H₁₄N₆O₂
MW	346.35
InChIKey	UJIAQDJKSXQLIT-AWIDAIFANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	43
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.14
logP	3.4918
PSA	144.06
MR	98.8548
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	51.93014
PM7_Total_Energy_ev	-4106.15779
PM7_Electronic_Energy_ev	-31356.77585
PM7_Dipole_Debye	3.65308
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.069
PM7_LUMO_Energy_ev	-1.577
PM7_COSMO_Area_square_ang	339.19
PM7_COSMO_Volue_cubic_ang	383.32
PM7_Electron_Affinity_ev	1.577
PM7_Ionization_Energy_ev	9.069
PM7_Energy_Gap_ev	7.492
PM7_Global_Hardness_ev	3.746
PM7_Global_Softness_ev	0.2669514148424987
PM7_Chemical_Potential_ev	-5.323
PM7_Electronigativity_ev	5.323
PM7_Back_Donation_Energy_ev	-0.9365
PM7_Electrophilicity_ev	3.78194460758142
OPENEYE_Name	3-[2,4-diamino-7-(3-hydroxyphenyl)pteridin-6-yl]phenol
SMILES	c1cc(cc(c1)O)c2c(nc3c(n2)c(nc(n3)N)N)c4cccc(c4)O
Canonical_SMILES	Oc1cccc(c1)c1nc2nc(N)nc(c2nc1c1cccc(c1)O)N
InChI	1/C18H14N6O2/c19-16-15-17(24-18(20)23-16)22-14(10-4-2-6-12(26)8-10)13(21-15)9-3-1-5-11(25)7-9/h1-8,25-26H,(H4,19,20,22,23,24)/f/h19-20H2
InChI_3D	1S/C18H14N6O2/c19-16-15-17(24-18(20)23-16)22-14(10-4-2-6-12(26)8-10)13(21-15)9-3-1-5-11(25)7-9/h1-8,25-26H,(H4,19,20,22,23,24)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,12,13,14,15,11,17,16,18,23,24,19,20,22,21,25,26/F:m/rA:40nCCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;;s3d7;s4d8;;d5s7;d6s8;s9;s10s14;d11;s11;;s11d14;d15s16;s16d18;d17s18;s17;s18;s12;s13;s1;s2;s3;s4;s5;s6;s7;s8;s23;s23;s24;s24;s25;s26;/rC:-2.3775,-2.3822,0;-2.6025,1.4957,0;-1.5143,-1.8772,0;-1.7328,1.0019,0;-3.2494,-1.8821,0;-2.6068,2.5008,0;-2.3863,-.3771,0;-.8718,2.5084,0;-1.5143,-.8772,0;-.8675,1.5032,0;1.7371,0,0;-3.2583,-.877,0;-1.7415,3.0123,0;;0,1.0057,0;1.7358,1.0057,0;2.6038,-.4989,0;3.4735,1.0079,0;.8679,-.4978,0;.8679,1.5135,0;2.6012,1.5124,0;3.4748,.0022,0;2.6037,-1.4989,0;4.3394,1.5081,0;-4.1257,-.3795,0;-1.7459,4.0123,0;-2.3753,-2.8822,0;-3.034,1.2432,0;-1.0806,-2.1259,0;-1.7306,.5019,0;-3.681,-2.1346,0;-3.0416,2.7477,0;-2.3862,.1229,0;-.4392,2.759,0;3.0367,-1.749,0;2.1706,-1.7488,0;4.3393,2.0081,0;4.7725,1.2582,0;-4.558,-.6307,0;-2.18,4.2604,0;
Duplicates	DB05552
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05552.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05552.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05552.sdf