CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12575 (10347)

Formula C₉H₁₆N₆O₂

MW 240.26

InChIKey NDSDGUULXHNXGA-KLCQEFOLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 34

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 8

HB_Donor 6

HB_Acceptor 4

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP -1.91

logP 0.0271

PSA 142.34

MR 69.9528

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -47.86333

PM7_Total_Energy_ev -3029.39858

PM7_Electronic_Energy_ev -19924.44612

PM7_Dipole_Debye 2.31443

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.829

PM7_LUMO_Energy_ev 0.333

PM7_COSMO_Area_square_ang 252.79

PM7_COSMO_Volue_cubic_ang 270.93

PM7_Electron_Affinity_ev -0.333

PM7_Ionization_Energy_ev 7.829

PM7_Energy_Gap_ev 8.162

PM7_Global_Hardness_ev 4.081

PM7_Global_Softness_ev 0.2450379808870375

PM7_Chemical_Potential_ev -3.748

PM7_Electronigativity_ev 3.748

PM7_Back_Donation_Energy_ev -1.02025

PM7_Electrophilicity_ev 1.7210860083312913

OPENEYE_Name (1~{R},2~{S})-1-[(6~{R})-2,4-diamino-5,6,7,8-tetrahydropteridin-6-yl]propane-1,2-diol

SMILES c12c(nc(nc1N)N)NCC(N2)C(C(C)O)O

Canonical_SMILES Nc1nc(N)c2c(n1)NC[C@@H](N2)[C@H]([C@@H](O)C)O

InChI 1/C9H16N6O2/c1-3(16)6(17)4-2-12-8-5(13-4)7(10)14-9(11)15-8/h3-4,6,13,16-17H,2H2,1H3,(H5,10,11,12,14,15)/f/h12H,10-11H2

InChI_3D 1S/C9H16N6O2/c1-3(16)6(17)4-2-12-8-5(13-4)7(10)14-9(11)15-8/h3-4,6,13,16-17H,2H2,1H3,(H5,10,11,12,14,15)/t3-,4+,6-/m0/s1

AuxInfo 1/1/N:7,5,9,6,1,8,3,2,4,14,15,13,12,11,10,17,16/F:m/rA:33cCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHH/rB:d1;s1;;;s5;;s6;s7s8;s2d4;d3s4;s1s6;s2s5;s3;s4;s8;s9;s5;s5;s6;s7;s7;s7;s8;s9;s12;s13;s14;s14;s15;s15;s16;s17;/rC:1.7371,0,0;1.7358,1.0057,0;2.6038,-.4989,0;3.4735,1.0079,0;0,1.0057,0;;.2599,-2.2209,0;-.3402,-.9403,0;-.6805,-1.8807,0;2.6012,1.5124,0;3.4748,.0022,0;.8679,-.4978,0;.8679,1.5135,0;2.6037,-1.4989,0;4.3394,1.5081,0;-1.2806,-.6001,0;-1.0207,-2.821,0;-.4922,.9179,0;-.1728,1.4749,0;-.4925,.0864,0;.0897,-2.6911,0;.43,-1.7507,0;.73,-2.391,0;.1299,-1.1105,0;-1.1506,-1.7106,0;.8677,-.9978,0;.8679,2.0135,0;3.0367,-1.749,0;2.1706,-1.7488,0;4.3393,2.0081,0;4.7725,1.2583,0;-1.3683,-.1079,0;-1.513,-2.9088,0;

Duplicates DB12575

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12575.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12575.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12575.sdf

Formula	C₉H₁₆N₆O₂
MW	240.26
InChIKey	NDSDGUULXHNXGA-KLCQEFOLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	34
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	8
HB_Donor	6
HB_Acceptor	4
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	-1.91
logP	0.0271
PSA	142.34
MR	69.9528
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-47.86333
PM7_Total_Energy_ev	-3029.39858
PM7_Electronic_Energy_ev	-19924.44612
PM7_Dipole_Debye	2.31443
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.829
PM7_LUMO_Energy_ev	0.333
PM7_COSMO_Area_square_ang	252.79
PM7_COSMO_Volue_cubic_ang	270.93
PM7_Electron_Affinity_ev	-0.333
PM7_Ionization_Energy_ev	7.829
PM7_Energy_Gap_ev	8.162
PM7_Global_Hardness_ev	4.081
PM7_Global_Softness_ev	0.2450379808870375
PM7_Chemical_Potential_ev	-3.748
PM7_Electronigativity_ev	3.748
PM7_Back_Donation_Energy_ev	-1.02025
PM7_Electrophilicity_ev	1.7210860083312913
OPENEYE_Name	(1~{R},2~{S})-1-[(6~{R})-2,4-diamino-5,6,7,8-tetrahydropteridin-6-yl]propane-1,2-diol
SMILES	c12c(nc(nc1N)N)NCC(N2)C(C(C)O)O
Canonical_SMILES	Nc1nc(N)c2c(n1)NC[C@@H](N2)[C@H]([C@@H](O)C)O
InChI	1/C9H16N6O2/c1-3(16)6(17)4-2-12-8-5(13-4)7(10)14-9(11)15-8/h3-4,6,13,16-17H,2H2,1H3,(H5,10,11,12,14,15)/f/h12H,10-11H2
InChI_3D	1S/C9H16N6O2/c1-3(16)6(17)4-2-12-8-5(13-4)7(10)14-9(11)15-8/h3-4,6,13,16-17H,2H2,1H3,(H5,10,11,12,14,15)/t3-,4+,6-/m0/s1
AuxInfo	1/1/N:7,5,9,6,1,8,3,2,4,14,15,13,12,11,10,17,16/F:m/rA:33cCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHH/rB:d1;s1;;;s5;;s6;s7s8;s2d4;d3s4;s1s6;s2s5;s3;s4;s8;s9;s5;s5;s6;s7;s7;s7;s8;s9;s12;s13;s14;s14;s15;s15;s16;s17;/rC:1.7371,0,0;1.7358,1.0057,0;2.6038,-.4989,0;3.4735,1.0079,0;0,1.0057,0;;.2599,-2.2209,0;-.3402,-.9403,0;-.6805,-1.8807,0;2.6012,1.5124,0;3.4748,.0022,0;.8679,-.4978,0;.8679,1.5135,0;2.6037,-1.4989,0;4.3394,1.5081,0;-1.2806,-.6001,0;-1.0207,-2.821,0;-.4922,.9179,0;-.1728,1.4749,0;-.4925,.0864,0;.0897,-2.6911,0;.43,-1.7507,0;.73,-2.391,0;.1299,-1.1105,0;-1.1506,-1.7106,0;.8677,-.9978,0;.8679,2.0135,0;3.0367,-1.749,0;2.1706,-1.7488,0;4.3393,2.0081,0;4.7725,1.2583,0;-1.3683,-.1079,0;-1.513,-2.9088,0;
Duplicates	DB12575
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12575.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12575.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12575.sdf