CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02957 (3237)

Formula C₁₀H₁₃N₂O₁₁P

MW 368.19

InChIKey KYOBSHFOBAOFBF-GCAXCSLGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 38

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 13

HB_Donor 6

HB_Acceptor 9

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP -6.24

logP -3.0367

PSA 218.42

MR 72.1387

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -503.35856

PM7_Total_Energy_ev -5203.31753

PM7_Electronic_Energy_ev -35865.66153

PM7_Dipole_Debye 4.559

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.176

PM7_LUMO_Energy_ev -1.338

PM7_COSMO_Area_square_ang 312.42

PM7_COSMO_Volue_cubic_ang 360

PM7_Electron_Affinity_ev 1.338

PM7_Ionization_Energy_ev 10.176

PM7_Energy_Gap_ev 8.838

PM7_Global_Hardness_ev 4.419

PM7_Global_Softness_ev 0.22629554197782303

PM7_Chemical_Potential_ev -5.757

PM7_Electronigativity_ev 5.757

PM7_Back_Donation_Energy_ev -1.10475

PM7_Electrophilicity_ev 3.750062118126273

OPENEYE_Name 3-[(2~{R},3~{R},4~{S},5~{R})-3,4-dihydroxy-5-(phosphonooxymethyl)tetrahydrofuran-2-yl]-2,6-dioxo-pyrimidine-4-carboxylic acid

SMILES c1c(n(c(=O)[nH]c1=O)C2C(C(C(O2)COP(=O)(O)O)O)O)C(=O)O

Canonical_SMILES O[C@@H]1[C@H](O)[C@H](O[C@H]1n1c(=O)[nH]c(=O)cc1C(=O)O)COP(=O)(O)O

InChI 1/C10H13N2O11P/c13-5-1-3(9(16)17)12(10(18)11-5)8-7(15)6(14)4(23-8)2-22-24(19,20)21/h1,4,6-8,14-15H,2H2,(H,16,17)(H,11,13,18)(H2,19,20,21)/f/h11,16,19-20H

InChI_3D 1S/C10H13N2O11P/c13-5-1-3(9(16)17)12(10(18)11-5)8-7(15)6(14)4(23-8)2-22-24(19,20)21/h1,4,6-8,14-15H,2H2,(H,16,17)(H,11,13,18)(H2,19,20,21)/t4-,6-,7-,8-/m1/s1

AuxInfo 1/1/N:1,10,2,8,3,6,7,9,5,4,11,12,13,19,20,15,18,14,16,21,22,23,17,24/E:(16,17)(19,20,21)/F:1,10,2,8,3,6,7,9,5,4,11,12,13,19,20,18,15,14,21,22,16,23,17,24/E:(19,20)/rA:37cCCCCCCCCCCNNOOOOOOOOOOOPHHHHHHHHHHHHH/rB:d1;s1;;s2;;s6;s6;s7;s8;s3s4;s2s4s9;d3;d4;d5;;s8s9;s5;s6;s7;;;s10;d16s21s22s23;s1;s6;s7;s8;s9;s10;s10;s11;s18;s19;s20;s21;s22;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-1.5181,1.8757,0;1.5273,3.9942,0;.6605,3.4926,0;2.2693,3.324,0;.8674,2.5126,0;3.787,2.4528,0;1.7348,0,0;.8674,1.5126,0;.8674,-1.4976,0;2.6023,1.5026,0;-1.521,2.8757,0;6.3888,.9592,0;1.8666,2.4083,0;-2.3826,1.3732,0;.4984,5.4098,0;-.2907,3.1841,0;5.0237,.5898,0;6.0194,2.3243,0;4.6543,1.9549,0;5.5216,1.4571,0;-.4327,-.2506,0;1.8991,4.3285,0;.457,3.9493,0;2.563,3.7286,0;.3701,2.4607,0;4.036,2.8864,0;3.5381,2.0191,0;2.1675,-.2506,0;-2.8164,1.622,0;.7017,5.8666,0;-.6621,3.5188,0;5.2748,.1574,0;5.7683,2.7567,0;

Duplicates DB02957

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02957.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02957.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02957.sdf

Formula	C₁₀H₁₃N₂O₁₁P
MW	368.19
InChIKey	KYOBSHFOBAOFBF-GCAXCSLGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	38
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	13
HB_Donor	6
HB_Acceptor	9
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	-6.24
logP	-3.0367
PSA	218.42
MR	72.1387
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-503.35856
PM7_Total_Energy_ev	-5203.31753
PM7_Electronic_Energy_ev	-35865.66153
PM7_Dipole_Debye	4.559
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.176
PM7_LUMO_Energy_ev	-1.338
PM7_COSMO_Area_square_ang	312.42
PM7_COSMO_Volue_cubic_ang	360
PM7_Electron_Affinity_ev	1.338
PM7_Ionization_Energy_ev	10.176
PM7_Energy_Gap_ev	8.838
PM7_Global_Hardness_ev	4.419
PM7_Global_Softness_ev	0.22629554197782303
PM7_Chemical_Potential_ev	-5.757
PM7_Electronigativity_ev	5.757
PM7_Back_Donation_Energy_ev	-1.10475
PM7_Electrophilicity_ev	3.750062118126273
OPENEYE_Name	3-[(2~{R},3~{R},4~{S},5~{R})-3,4-dihydroxy-5-(phosphonooxymethyl)tetrahydrofuran-2-yl]-2,6-dioxo-pyrimidine-4-carboxylic acid
SMILES	c1c(n(c(=O)[nH]c1=O)C2C(C(C(O2)COP(=O)(O)O)O)O)C(=O)O
Canonical_SMILES	O[C@@H]1[C@H](O)[C@H](O[C@H]1n1c(=O)[nH]c(=O)cc1C(=O)O)COP(=O)(O)O
InChI	1/C10H13N2O11P/c13-5-1-3(9(16)17)12(10(18)11-5)8-7(15)6(14)4(23-8)2-22-24(19,20)21/h1,4,6-8,14-15H,2H2,(H,16,17)(H,11,13,18)(H2,19,20,21)/f/h11,16,19-20H
InChI_3D	1S/C10H13N2O11P/c13-5-1-3(9(16)17)12(10(18)11-5)8-7(15)6(14)4(23-8)2-22-24(19,20)21/h1,4,6-8,14-15H,2H2,(H,16,17)(H,11,13,18)(H2,19,20,21)/t4-,6-,7-,8-/m1/s1
AuxInfo	1/1/N:1,10,2,8,3,6,7,9,5,4,11,12,13,19,20,15,18,14,16,21,22,23,17,24/E:(16,17)(19,20,21)/F:1,10,2,8,3,6,7,9,5,4,11,12,13,19,20,18,15,14,21,22,16,23,17,24/E:(19,20)/rA:37cCCCCCCCCCCNNOOOOOOOOOOOPHHHHHHHHHHHHH/rB:d1;s1;;s2;;s6;s6;s7;s8;s3s4;s2s4s9;d3;d4;d5;;s8s9;s5;s6;s7;;;s10;d16s21s22s23;s1;s6;s7;s8;s9;s10;s10;s11;s18;s19;s20;s21;s22;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-1.5181,1.8757,0;1.5273,3.9942,0;.6605,3.4926,0;2.2693,3.324,0;.8674,2.5126,0;3.787,2.4528,0;1.7348,0,0;.8674,1.5126,0;.8674,-1.4976,0;2.6023,1.5026,0;-1.521,2.8757,0;6.3888,.9592,0;1.8666,2.4083,0;-2.3826,1.3732,0;.4984,5.4098,0;-.2907,3.1841,0;5.0237,.5898,0;6.0194,2.3243,0;4.6543,1.9549,0;5.5216,1.4571,0;-.4327,-.2506,0;1.8991,4.3285,0;.457,3.9493,0;2.563,3.7286,0;.3701,2.4607,0;4.036,2.8864,0;3.5381,2.0191,0;2.1675,-.2506,0;-2.8164,1.622,0;.7017,5.8666,0;-.6621,3.5188,0;5.2748,.1574,0;5.7683,2.7567,0;
Duplicates	DB02957
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02957.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02957.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02957.sdf