CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00943 (1106)

Formula C₉H₁₃N₃O₃

MW 211.22

InChIKey WREGKURFCTUGRC-GIMVELNWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 29

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.85

logP 0.0766

PSA 90.37

MR 53.5242

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -95.66639

PM7_Total_Energy_ev -2725.41482

PM7_Electronic_Energy_ev -16374.25415

PM7_Dipole_Debye 6.01098

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.47

PM7_LUMO_Energy_ev -0.099

PM7_COSMO_Area_square_ang 226.19

PM7_COSMO_Volue_cubic_ang 241.48

PM7_Electron_Affinity_ev 0.099

PM7_Ionization_Energy_ev 9.47

PM7_Energy_Gap_ev 9.371

PM7_Global_Hardness_ev 4.6855

PM7_Global_Softness_ev 0.21342439440828087

PM7_Chemical_Potential_ev -4.7845

PM7_Electronigativity_ev 4.7845

PM7_Back_Donation_Energy_ev -1.171375

PM7_Electrophilicity_ev 2.442795886244798

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

SMILES c1cn(c(=O)nc1N)C2CCC(O2)CO

Canonical_SMILES Nc1ccn(c(=O)n1)[C@H]1CC[C@H](O1)CO

InChI 1/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/f/h10H2

InChI_3D 1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1

AuxInfo 1/1/N:5,6,1,2,9,7,3,8,4,12,10,11,15,13,14/F:m/rA:28cCCCCCCCCCNNNOOOHHHHHHHHHHHHH/rB:d1;s1;;;s5;s5;s6;s7;d3s4;s2s4s8;s3;d4;s7s8;s9;s1;s2;s5;s5;s6;s6;s7;s8;s9;s9;s12;s12;s15;/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;.8674,-1.4976,0;2.6023,1.5026,0;-.1318,2.4083,0;-2.9195,1.9549,0;-.4327,-.2506,0;-.4337,1.2538,0;.5015,4.3987,0;-.1643,4.3285,0;1.5499,3.3383,0;1.2778,3.9493,0;-.8282,3.7286,0;1.3647,2.4607,0;-2.3012,2.8864,0;-1.8033,2.0191,0;.4344,-1.7476,0;1.3004,-1.7476,0;-3.3519,2.206,0;

Duplicates DB00943

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00943.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00943.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00943.sdf

Formula	C₉H₁₃N₃O₃
MW	211.22
InChIKey	WREGKURFCTUGRC-GIMVELNWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	29
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.85
logP	0.0766
PSA	90.37
MR	53.5242
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-95.66639
PM7_Total_Energy_ev	-2725.41482
PM7_Electronic_Energy_ev	-16374.25415
PM7_Dipole_Debye	6.01098
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.47
PM7_LUMO_Energy_ev	-0.099
PM7_COSMO_Area_square_ang	226.19
PM7_COSMO_Volue_cubic_ang	241.48
PM7_Electron_Affinity_ev	0.099
PM7_Ionization_Energy_ev	9.47
PM7_Energy_Gap_ev	9.371
PM7_Global_Hardness_ev	4.6855
PM7_Global_Softness_ev	0.21342439440828087
PM7_Chemical_Potential_ev	-4.7845
PM7_Electronigativity_ev	4.7845
PM7_Back_Donation_Energy_ev	-1.171375
PM7_Electrophilicity_ev	2.442795886244798
OPENEYE_Name	4-amino-1-[(2~{R},5~{S})-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrimidin-2-one
SMILES	c1cn(c(=O)nc1N)C2CCC(O2)CO
Canonical_SMILES	Nc1ccn(c(=O)n1)[C@H]1CC[C@H](O1)CO
InChI	1/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/f/h10H2
InChI_3D	1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1
AuxInfo	1/1/N:5,6,1,2,9,7,3,8,4,12,10,11,15,13,14/F:m/rA:28cCCCCCCCCCNNNOOOHHHHHHHHHHHHH/rB:d1;s1;;;s5;s5;s6;s7;d3s4;s2s4s8;s3;d4;s7s8;s9;s1;s2;s5;s5;s6;s6;s7;s8;s9;s9;s12;s12;s15;/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;.8674,-1.4976,0;2.6023,1.5026,0;-.1318,2.4083,0;-2.9195,1.9549,0;-.4327,-.2506,0;-.4337,1.2538,0;.5015,4.3987,0;-.1643,4.3285,0;1.5499,3.3383,0;1.2778,3.9493,0;-.8282,3.7286,0;1.3647,2.4607,0;-2.3012,2.8864,0;-1.8033,2.0191,0;.4344,-1.7476,0;1.3004,-1.7476,0;-3.3519,2.206,0;
Duplicates	DB00943
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00943.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00943.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00943.sdf