CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00360 (345)

Formula C₉H₁₅N₅O₃

MW 241.25

InChIKey FNKQXYHWGSIFBK-JFOIYUNLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 33

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 8

HB_Donor 6

HB_Acceptor 3

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP -2.01

logP -0.843

PSA 136.29

MR 68.3741

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -86.18993

PM7_Total_Energy_ev -3124.65835

PM7_Electronic_Energy_ev -20207.93987

PM7_Dipole_Debye 3.51463

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.263

PM7_LUMO_Energy_ev 0.15

PM7_COSMO_Area_square_ang 250.2

PM7_COSMO_Volue_cubic_ang 269.66

PM7_Electron_Affinity_ev -0.15

PM7_Ionization_Energy_ev 7.263

PM7_Energy_Gap_ev 7.413

PM7_Global_Hardness_ev 3.7065

PM7_Global_Softness_ev 0.26979630379063807

PM7_Chemical_Potential_ev -3.5565

PM7_Electronigativity_ev 3.5565

PM7_Back_Donation_Energy_ev -0.926625

PM7_Electrophilicity_ev 1.7062852084176447

OPENEYE_Name (6~{R})-2-amino-6-[(1~{R},2~{S})-1,2-dihydroxypropyl]-5,6,7,8-tetrahydro-3~{H}-pteridin-4-one

SMILES c12c(nc([nH]c1=O)N)NCC(N2)C(C(C)O)O

Canonical_SMILES C[C@@H]([C@@H]([C@H]1CNc2c(N1)c(=O)[nH]c(n2)N)O)O

InChI 1/C9H15N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3-4,6,12,15-16H,2H2,1H3,(H4,10,11,13,14,17)/f/h11,14H,10H2

InChI_3D 1S/C9H15N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3-4,6,12,15-16H,2H2,1H3,(H4,10,11,13,14,17)/t3-,4+,6-/m0/s1

AuxInfo 1/1/N:7,5,9,6,1,8,2,3,4,14,12,11,10,13,17,16,15/F:m/rA:32cCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHH/rB:d1;s1;;;s5;;s6;s7s8;s2d4;s1s6;s2s5;s3s4;s4;d3;s8;s9;s5;s5;s6;s7;s7;s7;s8;s9;s11;s12;s13;s14;s14;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;.8679,-.4978,0;.8679,1.5135,0;3.4748,.0022,0;4.3394,1.5081,0;2.6037,-1.4989,0;-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;3.9078,-.2479,0;4.3393,2.0081,0;4.7725,1.2583,0;-1.3683,-.1079,0;-1.513,-2.9088,0;

Duplicates DB00360;DB03918_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00360.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00360.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00360.sdf

Formula	C₉H₁₅N₅O₃
MW	241.25
InChIKey	FNKQXYHWGSIFBK-JFOIYUNLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	33
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	8
HB_Donor	6
HB_Acceptor	3
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	-2.01
logP	-0.843
PSA	136.29
MR	68.3741
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-86.18993
PM7_Total_Energy_ev	-3124.65835
PM7_Electronic_Energy_ev	-20207.93987
PM7_Dipole_Debye	3.51463
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.263
PM7_LUMO_Energy_ev	0.15
PM7_COSMO_Area_square_ang	250.2
PM7_COSMO_Volue_cubic_ang	269.66
PM7_Electron_Affinity_ev	-0.15
PM7_Ionization_Energy_ev	7.263
PM7_Energy_Gap_ev	7.413
PM7_Global_Hardness_ev	3.7065
PM7_Global_Softness_ev	0.26979630379063807
PM7_Chemical_Potential_ev	-3.5565
PM7_Electronigativity_ev	3.5565
PM7_Back_Donation_Energy_ev	-0.926625
PM7_Electrophilicity_ev	1.7062852084176447
OPENEYE_Name	(6~{R})-2-amino-6-[(1~{R},2~{S})-1,2-dihydroxypropyl]-5,6,7,8-tetrahydro-3~{H}-pteridin-4-one
SMILES	c12c(nc([nH]c1=O)N)NCC(N2)C(C(C)O)O
Canonical_SMILES	C[C@@H]([C@@H]([C@H]1CNc2c(N1)c(=O)[nH]c(n2)N)O)O
InChI	1/C9H15N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3-4,6,12,15-16H,2H2,1H3,(H4,10,11,13,14,17)/f/h11,14H,10H2
InChI_3D	1S/C9H15N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3-4,6,12,15-16H,2H2,1H3,(H4,10,11,13,14,17)/t3-,4+,6-/m0/s1
AuxInfo	1/1/N:7,5,9,6,1,8,2,3,4,14,12,11,10,13,17,16,15/F:m/rA:32cCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHH/rB:d1;s1;;;s5;;s6;s7s8;s2d4;s1s6;s2s5;s3s4;s4;d3;s8;s9;s5;s5;s6;s7;s7;s7;s8;s9;s11;s12;s13;s14;s14;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;.8679,-.4978,0;.8679,1.5135,0;3.4748,.0022,0;4.3394,1.5081,0;2.6037,-1.4989,0;-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;3.9078,-.2479,0;4.3393,2.0081,0;4.7725,1.2583,0;-1.3683,-.1079,0;-1.513,-2.9088,0;
Duplicates	DB00360;DB03918_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00360.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00360.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00360.sdf