CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03886 (4179)

Formula C₉H₁₁N₅O₃

MW 237.22

InChIKey LHQIJBMDNUYRAM-HNHMDCDKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 29

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 8

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -1.1

logP -0.7093

PSA 138.01

MR 59.2617

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -63.21087

PM7_Total_Energy_ev -3070.3314

PM7_Electronic_Energy_ev -18898.45735

PM7_Dipole_Debye 5.93933

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.71

PM7_LUMO_Energy_ev -1.417

PM7_COSMO_Area_square_ang 240.14

PM7_COSMO_Volue_cubic_ang 257.72

PM7_Electron_Affinity_ev 1.417

PM7_Ionization_Energy_ev 9.71

PM7_Energy_Gap_ev 8.293

PM7_Global_Hardness_ev 4.1465

PM7_Global_Softness_ev 0.2411672494875196

PM7_Chemical_Potential_ev -5.5635

PM7_Electronigativity_ev 5.5635

PM7_Back_Donation_Energy_ev -1.036625

PM7_Electrophilicity_ev 3.732368533703123

OPENEYE_Name 2-amino-6-[(1~{S},2~{R})-1,2-dihydroxypropyl]-3~{H}-pteridin-4-one

SMILES c1c(nc2c(n1)nc([nH]c2=O)N)C(C(C)O)O

Canonical_SMILES C[C@H]([C@H](c1cnc2c(n1)c(=O)[nH]c(n2)N)O)O

InChI 1/C9H11N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h2-3,6,15-16H,1H3,(H3,10,11,13,14,17)/f/h14H,10H2

InChI_3D 1S/C9H11N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h2-3,6,15-16H,1H3,(H3,10,11,13,14,17)/t3-,6-/m1/s1

AuxInfo 1/1/N:7,1,9,3,2,8,4,5,6,14,10,11,12,13,17,16,15/F:m/rA:28cCCCCCCCCCNNNNNOOOHHHHHHHHHHH/rB:;d1;s2;s2;;;s3;s7s8;s1d4;d2s3;s4d6;s5s6;s6;d5;s8;s9;s1;s7;s7;s7;s8;s9;s13;s14;s14;s16;s17;/rC:0,1.0057,0;1.7371,0,0;;1.7358,1.0057,0;2.6038,-.4989,0;3.4735,1.0079,0;-2.5959,-1.5037,0;-.8653,-.5012,0;-1.7306,-1.0025,0;.8679,1.5135,0;.8679,-.4978,0;2.6012,1.5124,0;3.4748,.0022,0;4.3394,1.5081,0;2.6037,-1.4989,0;-.3641,-1.3665,0;-1.2294,-1.8678,0;-.4337,1.2544,0;-2.3453,-1.9363,0;-2.8466,-1.071,0;-3.0286,-1.7543,0;-1.1159,-.0686,0;-1.9812,-.5698,0;3.9078,-.2479,0;4.3393,2.0081,0;4.7725,1.2582,0;.1359,-1.3658,0;-1.4788,-2.3011,0;

Duplicates DB03886;DB16326_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03886.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03886.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03886.sdf

Formula	C₉H₁₁N₅O₃
MW	237.22
InChIKey	LHQIJBMDNUYRAM-HNHMDCDKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	29
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	8
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-1.1
logP	-0.7093
PSA	138.01
MR	59.2617
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-63.21087
PM7_Total_Energy_ev	-3070.3314
PM7_Electronic_Energy_ev	-18898.45735
PM7_Dipole_Debye	5.93933
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.71
PM7_LUMO_Energy_ev	-1.417
PM7_COSMO_Area_square_ang	240.14
PM7_COSMO_Volue_cubic_ang	257.72
PM7_Electron_Affinity_ev	1.417
PM7_Ionization_Energy_ev	9.71
PM7_Energy_Gap_ev	8.293
PM7_Global_Hardness_ev	4.1465
PM7_Global_Softness_ev	0.2411672494875196
PM7_Chemical_Potential_ev	-5.5635
PM7_Electronigativity_ev	5.5635
PM7_Back_Donation_Energy_ev	-1.036625
PM7_Electrophilicity_ev	3.732368533703123
OPENEYE_Name	2-amino-6-[(1~{S},2~{R})-1,2-dihydroxypropyl]-3~{H}-pteridin-4-one
SMILES	c1c(nc2c(n1)nc([nH]c2=O)N)C(C(C)O)O
Canonical_SMILES	C[C@H]([C@H](c1cnc2c(n1)c(=O)[nH]c(n2)N)O)O
InChI	1/C9H11N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h2-3,6,15-16H,1H3,(H3,10,11,13,14,17)/f/h14H,10H2
InChI_3D	1S/C9H11N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h2-3,6,15-16H,1H3,(H3,10,11,13,14,17)/t3-,6-/m1/s1
AuxInfo	1/1/N:7,1,9,3,2,8,4,5,6,14,10,11,12,13,17,16,15/F:m/rA:28cCCCCCCCCCNNNNNOOOHHHHHHHHHHH/rB:;d1;s2;s2;;;s3;s7s8;s1d4;d2s3;s4d6;s5s6;s6;d5;s8;s9;s1;s7;s7;s7;s8;s9;s13;s14;s14;s16;s17;/rC:0,1.0057,0;1.7371,0,0;;1.7358,1.0057,0;2.6038,-.4989,0;3.4735,1.0079,0;-2.5959,-1.5037,0;-.8653,-.5012,0;-1.7306,-1.0025,0;.8679,1.5135,0;.8679,-.4978,0;2.6012,1.5124,0;3.4748,.0022,0;4.3394,1.5081,0;2.6037,-1.4989,0;-.3641,-1.3665,0;-1.2294,-1.8678,0;-.4337,1.2544,0;-2.3453,-1.9363,0;-2.8466,-1.071,0;-3.0286,-1.7543,0;-1.1159,-.0686,0;-1.9812,-.5698,0;3.9078,-.2479,0;4.3393,2.0081,0;4.7725,1.2582,0;.1359,-1.3658,0;-1.4788,-2.3011,0;
Duplicates	DB03886;DB16326_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03886.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03886.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03886.sdf