CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13921 (11698)

Formula C₁₀H₁₅N₃O₅

MW 257.25

InChIKey PPUDLEUZKVJXSZ-QMLCPYSLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 34

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 8

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -2.17

logP -1.5917

PSA 130.83

MR 60.6928

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -187.10171

PM7_Total_Energy_ev -3465.85805

PM7_Electronic_Energy_ev -23072.25169

PM7_Dipole_Debye 7.6123

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.742

PM7_LUMO_Energy_ev -0.42

PM7_COSMO_Area_square_ang 250.48

PM7_COSMO_Volue_cubic_ang 282.01

PM7_Electron_Affinity_ev 0.42

PM7_Ionization_Energy_ev 9.742

PM7_Energy_Gap_ev 9.322

PM7_Global_Hardness_ev 4.661

PM7_Global_Softness_ev 0.21454623471358078

PM7_Chemical_Potential_ev -5.081

PM7_Electronigativity_ev 5.081

PM7_Back_Donation_Energy_ev -1.16525

PM7_Electrophilicity_ev 2.769422977901738

OPENEYE_Name 4-amino-1-[(2~{R},3~{R},4~{R},5~{R})-3,4-dihydroxy-5-(hydroxymethyl)-3-methyl-tetrahydrofuran-2-yl]pyrimidin-2-one

SMILES c1cn(c(=O)nc1N)C2C(C(C(O2)CO)O)(C)O

Canonical_SMILES OC[C@H]1O[C@H]([C@]([C@@H]1O)(C)O)n1ccc(nc1=O)N

InChI 1/C10H15N3O5/c1-10(17)7(15)5(4-14)18-8(10)13-3-2-6(11)12-9(13)16/h2-3,5,7-8,14-15,17H,4H2,1H3,(H2,11,12,16)/f/h11H2

InChI_3D 1S/C10H15N3O5/c1-10(17)7(15)5(4-14)18-8(10)13-3-2-6(11)12-9(13)16/h2-3,5,7-8,14-15,17H,4H2,1H3,(H2,11,12,16)/t5-,7-,8-,10-/m1/s1

AuxInfo 1/1/N:9,1,2,10,6,3,5,7,4,8,13,11,12,18,16,14,17,15/F:m/rA:33cCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHH/rB:d1;s1;;;s5;;s5s7;s8;s6;d3s4;s2s4s7;s3;d4;s6s7;s5;s8;s10;s1;s2;s5;s6;s7;s9;s9;s9;s10;s10;s13;s13;s16;s17;s18;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;.2075,4.7442,0;-.5345,4.074,0;.8674,3.2626,0;1.0743,4.2426,0;2.739,3.7027,0;-2.0522,3.2028,0;1.7348,0,0;.8674,1.5126,0;.8674,-1.4976,0;2.6023,1.5026,0;-.1318,3.1583,0;1.2364,6.1598,0;1.4813,5.156,0;-2.9195,2.7049,0;-.4327,-.2506,0;-.4337,1.2538,0;-.1643,5.0785,0;-.8282,4.4786,0;1.3647,3.2107,0;2.8932,4.1783,0;2.5847,3.2271,0;3.2146,3.5484,0;-2.3012,3.6364,0;-1.8033,2.7691,0;.4344,-1.7476,0;1.3004,-1.7476,0;1.0331,6.6166,0;1.9786,5.2081,0;-3.3519,2.956,0;

Duplicates DB13921

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13921.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13921.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13921.sdf

Formula	C₁₀H₁₅N₃O₅
MW	257.25
InChIKey	PPUDLEUZKVJXSZ-QMLCPYSLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	34
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	8
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-2.17
logP	-1.5917
PSA	130.83
MR	60.6928
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-187.10171
PM7_Total_Energy_ev	-3465.85805
PM7_Electronic_Energy_ev	-23072.25169
PM7_Dipole_Debye	7.6123
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.742
PM7_LUMO_Energy_ev	-0.42
PM7_COSMO_Area_square_ang	250.48
PM7_COSMO_Volue_cubic_ang	282.01
PM7_Electron_Affinity_ev	0.42
PM7_Ionization_Energy_ev	9.742
PM7_Energy_Gap_ev	9.322
PM7_Global_Hardness_ev	4.661
PM7_Global_Softness_ev	0.21454623471358078
PM7_Chemical_Potential_ev	-5.081
PM7_Electronigativity_ev	5.081
PM7_Back_Donation_Energy_ev	-1.16525
PM7_Electrophilicity_ev	2.769422977901738
OPENEYE_Name	4-amino-1-[(2~{R},3~{R},4~{R},5~{R})-3,4-dihydroxy-5-(hydroxymethyl)-3-methyl-tetrahydrofuran-2-yl]pyrimidin-2-one
SMILES	c1cn(c(=O)nc1N)C2C(C(C(O2)CO)O)(C)O
Canonical_SMILES	OC[C@H]1O[C@H]([C@]([C@@H]1O)(C)O)n1ccc(nc1=O)N
InChI	1/C10H15N3O5/c1-10(17)7(15)5(4-14)18-8(10)13-3-2-6(11)12-9(13)16/h2-3,5,7-8,14-15,17H,4H2,1H3,(H2,11,12,16)/f/h11H2
InChI_3D	1S/C10H15N3O5/c1-10(17)7(15)5(4-14)18-8(10)13-3-2-6(11)12-9(13)16/h2-3,5,7-8,14-15,17H,4H2,1H3,(H2,11,12,16)/t5-,7-,8-,10-/m1/s1
AuxInfo	1/1/N:9,1,2,10,6,3,5,7,4,8,13,11,12,18,16,14,17,15/F:m/rA:33cCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHH/rB:d1;s1;;;s5;;s5s7;s8;s6;d3s4;s2s4s7;s3;d4;s6s7;s5;s8;s10;s1;s2;s5;s6;s7;s9;s9;s9;s10;s10;s13;s13;s16;s17;s18;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;.2075,4.7442,0;-.5345,4.074,0;.8674,3.2626,0;1.0743,4.2426,0;2.739,3.7027,0;-2.0522,3.2028,0;1.7348,0,0;.8674,1.5126,0;.8674,-1.4976,0;2.6023,1.5026,0;-.1318,3.1583,0;1.2364,6.1598,0;1.4813,5.156,0;-2.9195,2.7049,0;-.4327,-.2506,0;-.4337,1.2538,0;-.1643,5.0785,0;-.8282,4.4786,0;1.3647,3.2107,0;2.8932,4.1783,0;2.5847,3.2271,0;3.2146,3.5484,0;-2.3012,3.6364,0;-1.8033,2.7691,0;.4344,-1.7476,0;1.3004,-1.7476,0;1.0331,6.6166,0;1.9786,5.2081,0;-3.3519,2.956,0;
Duplicates	DB13921
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13921.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13921.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13921.sdf