CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03068 (3344)

Formula C₉H₁₂N₂O₅

MW 228.2

InChIKey RPQZTTQVRYEKCR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 29

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -2.16

logP -2.1452

PSA 104.81

MR 51.4434

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -162.85044

PM7_Total_Energy_ev -3115.42062

PM7_Electronic_Energy_ev -18902.09017

PM7_Dipole_Debye 8.29124

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.623

PM7_LUMO_Energy_ev -0.617

PM7_COSMO_Area_square_ang 228.73

PM7_COSMO_Volue_cubic_ang 249.81

PM7_Electron_Affinity_ev 0.617

PM7_Ionization_Energy_ev 9.623

PM7_Energy_Gap_ev 9.006

PM7_Global_Hardness_ev 4.503

PM7_Global_Softness_ev 0.22207417277370642

PM7_Chemical_Potential_ev -5.12

PM7_Electronigativity_ev 5.12

PM7_Back_Donation_Energy_ev -1.12575

PM7_Electrophilicity_ev 2.910770597379525

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

SMILES c1cn(c(=O)nc1)C2C(C(C(O2)CO)O)O

Canonical_SMILES OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cccnc1=O

InChI 1/C9H12N2O5/c12-4-5-6(13)7(14)8(16-5)11-3-1-2-10-9(11)15/h1-3,5-8,12-14H,4H2

InChI_3D 1S/C9H12N2O5/c12-4-5-6(13)7(14)8(16-5)11-3-1-2-10-9(11)15/h1-3,5-8,12-14H,4H2/t5-,6-,7-,8-/m1/s1

AuxInfo 1/0/N:1,3,2,9,7,5,6,8,4,10,11,16,14,15,12,13/rA:28cCCCCCCCCCNNOOOOOHHHHHHHHHHHH/rB:d1;s1;;;s5;s5;s6;s7;d3s4;s2s4s8;d4;s7s8;s5;s6;s9;s1;s2;s3;s5;s6;s7;s8;s9;s9;s14;s15;s16;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;.2075,3.9942,0;1.0743,3.4926,0;-.5345,3.324,0;.8674,2.5126,0;-2.0522,2.4528,0;1.7348,0,0;.8674,1.5126,0;2.6023,1.5026,0;-.1318,2.4083,0;1.2364,5.4098,0;2.739,2.9527,0;-2.9195,1.9549,0;-.4327,-.2506,0;-.4337,1.2538,0;.8674,-.9976,0;-.1643,4.3285,0;1.2778,3.9493,0;-.8282,3.7286,0;1.3647,2.4607,0;-2.3012,2.8864,0;-1.8033,2.0191,0;1.0331,5.8666,0;3.1103,3.2875,0;-3.3519,2.206,0;

Duplicates DB03068

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03068.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03068.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03068.sdf

Formula	C₉H₁₂N₂O₅
MW	228.2
InChIKey	RPQZTTQVRYEKCR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	29
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-2.16
logP	-2.1452
PSA	104.81
MR	51.4434
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-162.85044
PM7_Total_Energy_ev	-3115.42062
PM7_Electronic_Energy_ev	-18902.09017
PM7_Dipole_Debye	8.29124
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.623
PM7_LUMO_Energy_ev	-0.617
PM7_COSMO_Area_square_ang	228.73
PM7_COSMO_Volue_cubic_ang	249.81
PM7_Electron_Affinity_ev	0.617
PM7_Ionization_Energy_ev	9.623
PM7_Energy_Gap_ev	9.006
PM7_Global_Hardness_ev	4.503
PM7_Global_Softness_ev	0.22207417277370642
PM7_Chemical_Potential_ev	-5.12
PM7_Electronigativity_ev	5.12
PM7_Back_Donation_Energy_ev	-1.12575
PM7_Electrophilicity_ev	2.910770597379525
OPENEYE_Name	1-[(2~{R},3~{R},4~{S},5~{R})-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrimidin-2-one
SMILES	c1cn(c(=O)nc1)C2C(C(C(O2)CO)O)O
Canonical_SMILES	OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cccnc1=O
InChI	1/C9H12N2O5/c12-4-5-6(13)7(14)8(16-5)11-3-1-2-10-9(11)15/h1-3,5-8,12-14H,4H2
InChI_3D	1S/C9H12N2O5/c12-4-5-6(13)7(14)8(16-5)11-3-1-2-10-9(11)15/h1-3,5-8,12-14H,4H2/t5-,6-,7-,8-/m1/s1
AuxInfo	1/0/N:1,3,2,9,7,5,6,8,4,10,11,16,14,15,12,13/rA:28cCCCCCCCCCNNOOOOOHHHHHHHHHHHH/rB:d1;s1;;;s5;s5;s6;s7;d3s4;s2s4s8;d4;s7s8;s5;s6;s9;s1;s2;s3;s5;s6;s7;s8;s9;s9;s14;s15;s16;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;.2075,3.9942,0;1.0743,3.4926,0;-.5345,3.324,0;.8674,2.5126,0;-2.0522,2.4528,0;1.7348,0,0;.8674,1.5126,0;2.6023,1.5026,0;-.1318,2.4083,0;1.2364,5.4098,0;2.739,2.9527,0;-2.9195,1.9549,0;-.4327,-.2506,0;-.4337,1.2538,0;.8674,-.9976,0;-.1643,4.3285,0;1.2778,3.9493,0;-.8282,3.7286,0;1.3647,2.4607,0;-2.3012,2.8864,0;-1.8033,2.0191,0;1.0331,5.8666,0;3.1103,3.2875,0;-3.3519,2.206,0;
Duplicates	DB03068
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03068.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03068.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03068.sdf