CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100158 (171)

Formula C₁₁H₁₄N₂O₆

MW 270.24

InChIKey IETYOJKKSVYFGS-XWKXFZRBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 34

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 8

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -1.94

logP -2.2957

PSA 124.78

MR 63.4471

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -216.46287

PM7_Total_Energy_ev -3683.8605

PM7_Electronic_Energy_ev -24538.62577

PM7_Dipole_Debye 4.72594

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.051

PM7_LUMO_Energy_ev -0.606

PM7_COSMO_Area_square_ang 259.13

PM7_COSMO_Volue_cubic_ang 294.95

PM7_Electron_Affinity_ev 0.606

PM7_Ionization_Energy_ev 10.051

PM7_Energy_Gap_ev 9.445

PM7_Global_Hardness_ev 4.7225

PM7_Global_Softness_ev 0.21175224986765484

PM7_Chemical_Potential_ev -5.3285

PM7_Electronigativity_ev 5.3285

PM7_Back_Donation_Energy_ev -1.180625

PM7_Electrophilicity_ev 3.0061315246161993

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

SMILES c1cn(c(=O)[nH]c1=O)C2C(C(C(O2)CO)(C=C)O)O

Canonical_SMILES O[C@H]1[C@@H](O[C@@H]([C@]1(O)C=C)CO)n1ccc(=O)[nH]c1=O

InChI 1/C11H14N2O6/c1-2-11(18)6(5-14)19-9(8(11)16)13-4-3-7(15)12-10(13)17/h2-4,6,8-9,14,16,18H,1,5H2,(H,12,15,17)/f/h12H

InChI_3D 1S/C11H14N2O6/c1-2-11(18)6(5-14)19-9(8(11)16)13-4-3-7(15)12-10(13)17/h2-4,6,8-9,14,16,18H,1,5H2,(H,12,15,17)/t6-,8+,9-,11-/m1/s1

AuxInfo 1/1/N:5,6,1,2,11,8,3,7,9,4,10,12,13,19,14,17,15,18,16/F:m/rA:33cCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHH/rB:d1;s1;;;d5;;;s7;s6s7s8;s8;s3s4;s2s4s9;d3;d4;s8s9;s7;s10;s11;s1;s2;s5;s5;s6;s7;s8;s9;s11;s11;s12;s17;s18;s19;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-.8734,6.1442,0;-1.0843,5.1667,0;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;-.4327,-.2506,0;-.4337,1.2538,0;-1.244,6.4799,0;-.3974,6.2973,0;-1.5603,5.0137,0;1.5543,3.3338,0;-.8268,3.7299,0;1.3646,2.4593,0;-1.803,2.0196,0;-2.3009,2.8869,0;2.1675,-.2506,0;2.2921,5.138,0;.5999,5.2567,0;-2.9205,1.4554,0;

Duplicates CHEMBL100158

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100158.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100158.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100158.sdf

Formula	C₁₁H₁₄N₂O₆
MW	270.24
InChIKey	IETYOJKKSVYFGS-XWKXFZRBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	34
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	8
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-1.94
logP	-2.2957
PSA	124.78
MR	63.4471
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-216.46287
PM7_Total_Energy_ev	-3683.8605
PM7_Electronic_Energy_ev	-24538.62577
PM7_Dipole_Debye	4.72594
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.051
PM7_LUMO_Energy_ev	-0.606
PM7_COSMO_Area_square_ang	259.13
PM7_COSMO_Volue_cubic_ang	294.95
PM7_Electron_Affinity_ev	0.606
PM7_Ionization_Energy_ev	10.051
PM7_Energy_Gap_ev	9.445
PM7_Global_Hardness_ev	4.7225
PM7_Global_Softness_ev	0.21175224986765484
PM7_Chemical_Potential_ev	-5.3285
PM7_Electronigativity_ev	5.3285
PM7_Back_Donation_Energy_ev	-1.180625
PM7_Electrophilicity_ev	3.0061315246161993
OPENEYE_Name	1-[(2~{R},3~{R},4~{S},5~{R})-3,4-dihydroxy-5-(hydroxymethyl)-4-vinyl-tetrahydrofuran-2-yl]pyrimidine-2,4-dione
SMILES	c1cn(c(=O)[nH]c1=O)C2C(C(C(O2)CO)(C=C)O)O
Canonical_SMILES	O[C@H]1[C@@H](O[C@@H]([C@]1(O)C=C)CO)n1ccc(=O)[nH]c1=O
InChI	1/C11H14N2O6/c1-2-11(18)6(5-14)19-9(8(11)16)13-4-3-7(15)12-10(13)17/h2-4,6,8-9,14,16,18H,1,5H2,(H,12,15,17)/f/h12H
InChI_3D	1S/C11H14N2O6/c1-2-11(18)6(5-14)19-9(8(11)16)13-4-3-7(15)12-10(13)17/h2-4,6,8-9,14,16,18H,1,5H2,(H,12,15,17)/t6-,8+,9-,11-/m1/s1
AuxInfo	1/1/N:5,6,1,2,11,8,3,7,9,4,10,12,13,19,14,17,15,18,16/F:m/rA:33cCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHH/rB:d1;s1;;;d5;;;s7;s6s7s8;s8;s3s4;s2s4s9;d3;d4;s8s9;s7;s10;s11;s1;s2;s5;s5;s6;s7;s8;s9;s11;s11;s12;s17;s18;s19;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-.8734,6.1442,0;-1.0843,5.1667,0;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;-.4327,-.2506,0;-.4337,1.2538,0;-1.244,6.4799,0;-.3974,6.2973,0;-1.5603,5.0137,0;1.5543,3.3338,0;-.8268,3.7299,0;1.3646,2.4593,0;-1.803,2.0196,0;-2.3009,2.8869,0;2.1675,-.2506,0;2.2921,5.138,0;.5999,5.2567,0;-2.9205,1.4554,0;
Duplicates	CHEMBL100158
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100158.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100158.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100158.sdf