CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06656 (5986)

Formula C₁₁H₁₃N₃O₅

MW 267.24

InChIKey JFIWEPHGRUDAJN-GAJRPKRDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 33

Rotat_Bonds 6

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 -2.16

logP -1.9784

PSA 130.83

MR 63.6618

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -115.28992

PM7_Total_Energy_ev -3559.74159

PM7_Electronic_Energy_ev -23550.08943

PM7_Dipole_Debye 8.46077

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.903

PM7_LUMO_Energy_ev -0.565

PM7_COSMO_Area_square_ang 262.39

PM7_COSMO_Volue_cubic_ang 293.04

PM7_Electron_Affinity_ev 0.565

PM7_Ionization_Energy_ev 9.903

PM7_Energy_Gap_ev 9.338

PM7_Global_Hardness_ev 4.669

PM7_Global_Softness_ev 0.21417862497322768

PM7_Chemical_Potential_ev -5.234

PM7_Electronigativity_ev 5.234

PM7_Back_Donation_Energy_ev -1.16725

PM7_Electrophilicity_ev 2.933685585778539

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

SMILES C#CC1(C(C(OC1CO)n2ccc(nc2=O)N)O)O

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

InChI 1/C11H13N3O5/c1-2-11(18)6(5-15)19-9(8(11)16)14-4-3-7(12)13-10(14)17/h1,3-4,6,8-9,15-16,18H,5H2,(H2,12,13,17)/f/h12H2

InChI_3D 1S/C11H13N3O5/c1-2-11(18)6(5-15)19-9(8(11)16)14-4-3-7(12)13-10(14)17/h1,3-4,6,8-9,15-16,18H,5H2,(H2,12,13,17)/t6-,8+,9-,11-/m1/s1

AuxInfo 1/1/N:1,2,3,4,11,8,5,7,9,6,10,14,12,13,19,17,15,18,16/F:m/rA:32cCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHH/rB:t1;;d3;s3;;;;s7;s2s7s8;s8;d5s6;s4s6s9;s5;d6;s8s9;s7;s10;s11;s1;s3;s4;s7;s8;s9;s11;s11;s14;s14;s17;s18;s19;/rC:-1.8254,5.8381,0;-1.0843,5.1667,0;;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;1.0793,3.4898,0;-.5342,3.3245,0;.8674,2.5126,0;.2126,3.9918,0;-2.0519,2.4533,0;1.7348,0,0;.8674,1.5126,0;.8674,-1.4976,0;2.6023,1.5026,0;-.1273,2.406,0;1.7947,5.0869,0;.8022,4.7995,0;-2.9192,1.9554,0;-2.196,6.1738,0;-.4327,-.2506,0;-.4337,1.2538,0;1.5543,3.3338,0;-.8268,3.7299,0;1.3646,2.4593,0;-1.803,2.0196,0;-2.3009,2.8869,0;.4344,-1.7476,0;1.3004,-1.7476,0;2.2921,5.138,0;.5999,5.2567,0;-2.9205,1.4554,0;

Duplicates DB06656

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06656.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06656.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06656.sdf

Formula	C₁₁H₁₃N₃O₅
MW	267.24
InChIKey	JFIWEPHGRUDAJN-GAJRPKRDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	33
Rotat_Bonds	6
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	-2.16
logP	-1.9784
PSA	130.83
MR	63.6618
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-115.28992
PM7_Total_Energy_ev	-3559.74159
PM7_Electronic_Energy_ev	-23550.08943
PM7_Dipole_Debye	8.46077
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.903
PM7_LUMO_Energy_ev	-0.565
PM7_COSMO_Area_square_ang	262.39
PM7_COSMO_Volue_cubic_ang	293.04
PM7_Electron_Affinity_ev	0.565
PM7_Ionization_Energy_ev	9.903
PM7_Energy_Gap_ev	9.338
PM7_Global_Hardness_ev	4.669
PM7_Global_Softness_ev	0.21417862497322768
PM7_Chemical_Potential_ev	-5.234
PM7_Electronigativity_ev	5.234
PM7_Back_Donation_Energy_ev	-1.16725
PM7_Electrophilicity_ev	2.933685585778539
OPENEYE_Name	4-amino-1-[(2~{R},3~{R},4~{S},5~{R})-4-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrimidin-2-one
SMILES	C#CC1(C(C(OC1CO)n2ccc(nc2=O)N)O)O
Canonical_SMILES	Nc1ccn(c(=O)n1)[C@@H]1O[C@@H]([C@]([C@H]1O)(O)C#C)CO
InChI	1/C11H13N3O5/c1-2-11(18)6(5-15)19-9(8(11)16)14-4-3-7(12)13-10(14)17/h1,3-4,6,8-9,15-16,18H,5H2,(H2,12,13,17)/f/h12H2
InChI_3D	1S/C11H13N3O5/c1-2-11(18)6(5-15)19-9(8(11)16)14-4-3-7(12)13-10(14)17/h1,3-4,6,8-9,15-16,18H,5H2,(H2,12,13,17)/t6-,8+,9-,11-/m1/s1
AuxInfo	1/1/N:1,2,3,4,11,8,5,7,9,6,10,14,12,13,19,17,15,18,16/F:m/rA:32cCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHH/rB:t1;;d3;s3;;;;s7;s2s7s8;s8;d5s6;s4s6s9;s5;d6;s8s9;s7;s10;s11;s1;s3;s4;s7;s8;s9;s11;s11;s14;s14;s17;s18;s19;/rC:-1.8254,5.8381,0;-1.0843,5.1667,0;;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;1.0793,3.4898,0;-.5342,3.3245,0;.8674,2.5126,0;.2126,3.9918,0;-2.0519,2.4533,0;1.7348,0,0;.8674,1.5126,0;.8674,-1.4976,0;2.6023,1.5026,0;-.1273,2.406,0;1.7947,5.0869,0;.8022,4.7995,0;-2.9192,1.9554,0;-2.196,6.1738,0;-.4327,-.2506,0;-.4337,1.2538,0;1.5543,3.3338,0;-.8268,3.7299,0;1.3646,2.4593,0;-1.803,2.0196,0;-2.3009,2.8869,0;.4344,-1.7476,0;1.3004,-1.7476,0;2.2921,5.138,0;.5999,5.2567,0;-2.9205,1.4554,0;
Duplicates	DB06656
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06656.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06656.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06656.sdf