CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194463 (2537075)

Formula C₁₀H₁₄N₂O₇S

MW 306.29

InChIKey PVNGTUOAXJDPKZ-OLRROFMTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 35

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 9

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -2.89

logP -0.538

PSA 147.07

MR 67.4473

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -277.35072

PM7_Total_Energy_ev -4034.1349

PM7_Electronic_Energy_ev -26738.73193

PM7_Dipole_Debye 7.01617

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.596

PM7_LUMO_Energy_ev -0.406

PM7_COSMO_Area_square_ang 282.43

PM7_COSMO_Volue_cubic_ang 317.62

PM7_Electron_Affinity_ev 0.406

PM7_Ionization_Energy_ev 9.596

PM7_Energy_Gap_ev 9.19

PM7_Global_Hardness_ev 4.595

PM7_Global_Softness_ev 0.2176278563656148

PM7_Chemical_Potential_ev -5.001

PM7_Electronigativity_ev 5.001

PM7_Back_Donation_Energy_ev -1.14875

PM7_Electrophilicity_ev 2.7214364526659414

OPENEYE_Name (2~{R},3~{S},5~{R})-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-3-sulfonic acid

SMILES c1c(c(=O)[nH]c(=O)n1C2CC(C(O2)CO)S(=O)(=O)O)C

Canonical_SMILES OC[C@H]1O[C@H](C[C@@H]1S(=O)(=O)O)n1cc(C)c(=O)[nH]c1=O

InChI 1/C10H14N2O7S/c1-5-3-12(10(15)11-9(5)14)8-2-7(20(16,17)18)6(4-13)19-8/h3,6-8,13H,2,4H2,1H3,(H,11,14,15)(H,16,17,18)/f/h11,16H

InChI_3D 1S/C10H14N2O7S/c1-5-3-12(10(15)11-9(5)14)8-2-7(20(16,17)18)6(4-13)19-8/h3,6-8,13H,2,4H2,1H3,(H,11,14,15)(H,16,17,18)/t6-,7+,8-/m1/s1

AuxInfo 1/1/N:9,5,1,10,2,7,6,8,3,4,11,12,18,13,14,15,16,19,17,20/E:(16,17,18)/F:9,5,1,10,2,7,6,8,3,4,11,12,18,13,14,19,15,16,17,20/E:(17,18)/CRV:20.6/rA:34cCCCCCCCCCCNNOOOOOOOSHHHHHHHHHHHHHH/rB:d1;s2;;;s5;s6;s5;s2;s7;s3s4;s1s4s8;d3;d4;;;s7s8;s10;;s6d15d16s19;s1;s5;s5;s6;s7;s8;s9;s9;s9;s10;s10;s11;s18;s19;/rC:0,1.0051,0;;.8674,-.4976,0;1.7348,1.0051,0;1.0793,3.4898,0;.2126,3.9918,0;-.5342,3.3245,0;.8674,2.5126,0;-.8653,-.5012,0;-2.0519,2.4533,0;1.7348,0,0;.8674,1.5126,0;.8674,-1.4976,0;2.6023,1.5026,0;.4367,5.9949,0;2.0521,4.8157,0;-.1273,2.406,0;-2.9192,1.9554,0;1.834,6.213,0;1.2444,5.4053,0;-.4337,1.2538,0;1.2837,3.9461,0;1.5543,3.3338,0;-.1579,4.3275,0;-.8268,3.7299,0;1.3646,2.4593,0;-1.1159,-.0685,0;-1.298,-.7518,0;-.6147,-.9339,0;-1.803,2.0196,0;-2.3009,2.8869,0;2.1675,-.2506,0;-2.9205,1.4554,0;1.6317,6.6702,0;

Duplicates CHEMBL5194463

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194463.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194463.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194463.sdf

Formula	C₁₀H₁₄N₂O₇S
MW	306.29
InChIKey	PVNGTUOAXJDPKZ-OLRROFMTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	35
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	9
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-2.89
logP	-0.538
PSA	147.07
MR	67.4473
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-277.35072
PM7_Total_Energy_ev	-4034.1349
PM7_Electronic_Energy_ev	-26738.73193
PM7_Dipole_Debye	7.01617
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.596
PM7_LUMO_Energy_ev	-0.406
PM7_COSMO_Area_square_ang	282.43
PM7_COSMO_Volue_cubic_ang	317.62
PM7_Electron_Affinity_ev	0.406
PM7_Ionization_Energy_ev	9.596
PM7_Energy_Gap_ev	9.19
PM7_Global_Hardness_ev	4.595
PM7_Global_Softness_ev	0.2176278563656148
PM7_Chemical_Potential_ev	-5.001
PM7_Electronigativity_ev	5.001
PM7_Back_Donation_Energy_ev	-1.14875
PM7_Electrophilicity_ev	2.7214364526659414
OPENEYE_Name	(2~{R},3~{S},5~{R})-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-3-sulfonic acid
SMILES	c1c(c(=O)[nH]c(=O)n1C2CC(C(O2)CO)S(=O)(=O)O)C
Canonical_SMILES	OC[C@H]1O[C@H](C[C@@H]1S(=O)(=O)O)n1cc(C)c(=O)[nH]c1=O
InChI	1/C10H14N2O7S/c1-5-3-12(10(15)11-9(5)14)8-2-7(20(16,17)18)6(4-13)19-8/h3,6-8,13H,2,4H2,1H3,(H,11,14,15)(H,16,17,18)/f/h11,16H
InChI_3D	1S/C10H14N2O7S/c1-5-3-12(10(15)11-9(5)14)8-2-7(20(16,17)18)6(4-13)19-8/h3,6-8,13H,2,4H2,1H3,(H,11,14,15)(H,16,17,18)/t6-,7+,8-/m1/s1
AuxInfo	1/1/N:9,5,1,10,2,7,6,8,3,4,11,12,18,13,14,15,16,19,17,20/E:(16,17,18)/F:9,5,1,10,2,7,6,8,3,4,11,12,18,13,14,19,15,16,17,20/E:(17,18)/CRV:20.6/rA:34cCCCCCCCCCCNNOOOOOOOSHHHHHHHHHHHHHH/rB:d1;s2;;;s5;s6;s5;s2;s7;s3s4;s1s4s8;d3;d4;;;s7s8;s10;;s6d15d16s19;s1;s5;s5;s6;s7;s8;s9;s9;s9;s10;s10;s11;s18;s19;/rC:0,1.0051,0;;.8674,-.4976,0;1.7348,1.0051,0;1.0793,3.4898,0;.2126,3.9918,0;-.5342,3.3245,0;.8674,2.5126,0;-.8653,-.5012,0;-2.0519,2.4533,0;1.7348,0,0;.8674,1.5126,0;.8674,-1.4976,0;2.6023,1.5026,0;.4367,5.9949,0;2.0521,4.8157,0;-.1273,2.406,0;-2.9192,1.9554,0;1.834,6.213,0;1.2444,5.4053,0;-.4337,1.2538,0;1.2837,3.9461,0;1.5543,3.3338,0;-.1579,4.3275,0;-.8268,3.7299,0;1.3646,2.4593,0;-1.1159,-.0685,0;-1.298,-.7518,0;-.6147,-.9339,0;-1.803,2.0196,0;-2.3009,2.8869,0;2.1675,-.2506,0;-2.9205,1.4554,0;1.6317,6.6702,0;
Duplicates	CHEMBL5194463
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194463.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194463.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194463.sdf