CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02385 (2650)

Formula C₉H₁₁N₅O₄

MW 253.22

InChIKey BMQYVXCPAOLZOK-HNHMDCDKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 30

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 9

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -1.93

logP -1.7369

PSA 158.24

MR 60.4235

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -94.4347

PM7_Total_Energy_ev -3365.2344

PM7_Electronic_Energy_ev -20762.44198

PM7_Dipole_Debye 6.68027

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.704

PM7_LUMO_Energy_ev -1.435

PM7_COSMO_Area_square_ang 250.06

PM7_COSMO_Volue_cubic_ang 266.77

PM7_Electron_Affinity_ev 1.435

PM7_Ionization_Energy_ev 9.704

PM7_Energy_Gap_ev 8.269

PM7_Global_Hardness_ev 4.1345

PM7_Global_Softness_ev 0.24186721489902044

PM7_Chemical_Potential_ev -5.5695

PM7_Electronigativity_ev 5.5695

PM7_Back_Donation_Energy_ev -1.033625

PM7_Electrophilicity_ev 3.7512795078002177

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

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

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

InChI 1/C9H11N5O4/c10-9-13-7-5(8(18)14-9)12-3(1-11-7)6(17)4(16)2-15/h1,4,6,15-17H,2H2,(H3,10,11,13,14,18)/f/h14H,10H2

InChI_3D 1S/C9H11N5O4/c10-9-13-7-5(8(18)14-9)12-3(1-11-7)6(17)4(16)2-15/h1,4,6,15-17H,2H2,(H3,10,11,13,14,18)/t4-,6-/m1/s1

AuxInfo 1/1/N:1,7,3,9,2,8,4,5,6,14,10,11,12,13,16,18,17,15/F:m/rA:29cCCCCCCCCCNNNNNOOOOHHHHHHHHHHH/rB:;d1;s2;s2;;;s3;s7s8;s1d4;d2s3;s4d6;s5s6;s6;d5;s7;s8;s9;s1;s7;s7;s8;s9;s13;s14;s14;s16;s17;s18;/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;-3.4613,-2.0049,0;-.3641,-1.3665,0;-2.2319,-.1371,0;-.4337,1.2544,0;-2.3453,-1.9363,0;-2.8466,-1.071,0;-1.1159,-.0686,0;-1.48,-1.4351,0;3.9078,-.2479,0;4.3393,2.0081,0;4.7725,1.2582,0;-3.4605,-2.5049,0;.1359,-1.3658,0;-2.7319,-.1379,0;

Duplicates DB02385;DB15050

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02385.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02385.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02385.sdf

Formula	C₉H₁₁N₅O₄
MW	253.22
InChIKey	BMQYVXCPAOLZOK-HNHMDCDKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	30
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	9
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-1.93
logP	-1.7369
PSA	158.24
MR	60.4235
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-94.4347
PM7_Total_Energy_ev	-3365.2344
PM7_Electronic_Energy_ev	-20762.44198
PM7_Dipole_Debye	6.68027
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.704
PM7_LUMO_Energy_ev	-1.435
PM7_COSMO_Area_square_ang	250.06
PM7_COSMO_Volue_cubic_ang	266.77
PM7_Electron_Affinity_ev	1.435
PM7_Ionization_Energy_ev	9.704
PM7_Energy_Gap_ev	8.269
PM7_Global_Hardness_ev	4.1345
PM7_Global_Softness_ev	0.24186721489902044
PM7_Chemical_Potential_ev	-5.5695
PM7_Electronigativity_ev	5.5695
PM7_Back_Donation_Energy_ev	-1.033625
PM7_Electrophilicity_ev	3.7512795078002177
OPENEYE_Name	2-amino-6-[(1~{R},2~{R})-1,2,3-trihydroxypropyl]-3~{H}-pteridin-4-one
SMILES	c1c(nc2c(n1)nc([nH]c2=O)N)C(C(CO)O)O
Canonical_SMILES	OC[C@H]([C@@H](c1cnc2c(n1)c(=O)[nH]c(n2)N)O)O
InChI	1/C9H11N5O4/c10-9-13-7-5(8(18)14-9)12-3(1-11-7)6(17)4(16)2-15/h1,4,6,15-17H,2H2,(H3,10,11,13,14,18)/f/h14H,10H2
InChI_3D	1S/C9H11N5O4/c10-9-13-7-5(8(18)14-9)12-3(1-11-7)6(17)4(16)2-15/h1,4,6,15-17H,2H2,(H3,10,11,13,14,18)/t4-,6-/m1/s1
AuxInfo	1/1/N:1,7,3,9,2,8,4,5,6,14,10,11,12,13,16,18,17,15/F:m/rA:29cCCCCCCCCCNNNNNOOOOHHHHHHHHHHH/rB:;d1;s2;s2;;;s3;s7s8;s1d4;d2s3;s4d6;s5s6;s6;d5;s7;s8;s9;s1;s7;s7;s8;s9;s13;s14;s14;s16;s17;s18;/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;-3.4613,-2.0049,0;-.3641,-1.3665,0;-2.2319,-.1371,0;-.4337,1.2544,0;-2.3453,-1.9363,0;-2.8466,-1.071,0;-1.1159,-.0686,0;-1.48,-1.4351,0;3.9078,-.2479,0;4.3393,2.0081,0;4.7725,1.2582,0;-3.4605,-2.5049,0;.1359,-1.3658,0;-2.7319,-.1379,0;
Duplicates	DB02385;DB15050
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02385.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02385.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02385.sdf