CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195580 (108616)

Formula C₁₁H₁₅ClN₂O₅

MW 290.7

InChIKey UUSHUCRHZYSZKI-NDKGDYFDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 35

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.98

logP -1.0414

PSA 104.55

MR 67.6763

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -210.8763

PM7_Total_Energy_ev -3670.12349

PM7_Electronic_Energy_ev -24094.10659

PM7_Dipole_Debye 7.34062

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.766

PM7_LUMO_Energy_ev -0.565

PM7_COSMO_Area_square_ang 285.36

PM7_COSMO_Volue_cubic_ang 317.66

PM7_Electron_Affinity_ev 0.565

PM7_Ionization_Energy_ev 9.766

PM7_Energy_Gap_ev 9.201

PM7_Global_Hardness_ev 4.6005

PM7_Global_Softness_ev 0.2173676774263667

PM7_Chemical_Potential_ev -5.1655

PM7_Electronigativity_ev 5.1655

PM7_Back_Donation_Energy_ev -1.150125

PM7_Electrophilicity_ev 2.899944598413216

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

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

Canonical_SMILES ClCCc1cn([C@H]2C[C@@H]([C@H](O2)CO)O)c(=O)[nH]c1=O

InChI 1/C11H15ClN2O5/c12-2-1-6-4-14(11(18)13-10(6)17)9-3-7(16)8(5-15)19-9/h4,7-9,15-16H,1-3,5H2,(H,13,17,18)/f/h13H

InChI_3D 1S/C11H15ClN2O5/c12-2-1-6-4-14(11(18)13-10(6)17)9-3-7(16)8(5-15)19-9/h4,7-9,15-16H,1-3,5H2,(H,13,17,18)/t7-,8+,9+/m0/s1

AuxInfo 1/1/N:9,11,5,1,10,2,6,7,8,3,4,19,12,13,18,17,14,15,16/F:m/rA:34cCCCCCCCCCCCNNOOOOOClHHHHHHHHHHHHHHH/rB:d1;s2;;;s5;s6;s5;s2;s7;s9;s3s4;s1s4s8;d3;d4;s7s8;s6;s10;s11;s1;s5;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s17;s18;/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;-1.7307,-1.0024,0;1.7348,0,0;.8674,1.5126,0;.8674,-1.4976,0;2.6023,1.5026,0;-.1273,2.406,0;-1.0843,5.1667,0;-2.9192,1.9554,0;-2.596,-1.5036,0;-.4337,1.2538,0;1.2837,3.9461,0;1.5543,3.3338,0;.5074,4.3957,0;-.8268,3.7299,0;1.3646,2.4593,0;-.6147,-.9339,0;-1.1159,-.0685,0;-1.803,2.0196,0;-2.3009,2.8869,0;-1.9813,-.5697,0;-1.4801,-1.4351,0;2.1675,-.2506,0;-.9789,5.6555,0;-2.9205,1.4554,0;

Duplicates ChEBI195580

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195580.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195580.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195580.sdf

Formula	C₁₁H₁₅ClN₂O₅
MW	290.7
InChIKey	UUSHUCRHZYSZKI-NDKGDYFDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	35
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.98
logP	-1.0414
PSA	104.55
MR	67.6763
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-210.8763
PM7_Total_Energy_ev	-3670.12349
PM7_Electronic_Energy_ev	-24094.10659
PM7_Dipole_Debye	7.34062
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.766
PM7_LUMO_Energy_ev	-0.565
PM7_COSMO_Area_square_ang	285.36
PM7_COSMO_Volue_cubic_ang	317.66
PM7_Electron_Affinity_ev	0.565
PM7_Ionization_Energy_ev	9.766
PM7_Energy_Gap_ev	9.201
PM7_Global_Hardness_ev	4.6005
PM7_Global_Softness_ev	0.2173676774263667
PM7_Chemical_Potential_ev	-5.1655
PM7_Electronigativity_ev	5.1655
PM7_Back_Donation_Energy_ev	-1.150125
PM7_Electrophilicity_ev	2.899944598413216
OPENEYE_Name	5-(2-chloroethyl)-1-[(2~{R},4~{S},5~{R})-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrimidine-2,4-dione
SMILES	c1c(c(=O)[nH]c(=O)n1C2CC(C(O2)CO)O)CCCl
Canonical_SMILES	ClCCc1cn([C@H]2C[C@@H]([C@H](O2)CO)O)c(=O)[nH]c1=O
InChI	1/C11H15ClN2O5/c12-2-1-6-4-14(11(18)13-10(6)17)9-3-7(16)8(5-15)19-9/h4,7-9,15-16H,1-3,5H2,(H,13,17,18)/f/h13H
InChI_3D	1S/C11H15ClN2O5/c12-2-1-6-4-14(11(18)13-10(6)17)9-3-7(16)8(5-15)19-9/h4,7-9,15-16H,1-3,5H2,(H,13,17,18)/t7-,8+,9+/m0/s1
AuxInfo	1/1/N:9,11,5,1,10,2,6,7,8,3,4,19,12,13,18,17,14,15,16/F:m/rA:34cCCCCCCCCCCCNNOOOOOClHHHHHHHHHHHHHHH/rB:d1;s2;;;s5;s6;s5;s2;s7;s9;s3s4;s1s4s8;d3;d4;s7s8;s6;s10;s11;s1;s5;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s17;s18;/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;-1.7307,-1.0024,0;1.7348,0,0;.8674,1.5126,0;.8674,-1.4976,0;2.6023,1.5026,0;-.1273,2.406,0;-1.0843,5.1667,0;-2.9192,1.9554,0;-2.596,-1.5036,0;-.4337,1.2538,0;1.2837,3.9461,0;1.5543,3.3338,0;.5074,4.3957,0;-.8268,3.7299,0;1.3646,2.4593,0;-.6147,-.9339,0;-1.1159,-.0685,0;-1.803,2.0196,0;-2.3009,2.8869,0;-1.9813,-.5697,0;-1.4801,-1.4351,0;2.1675,-.2506,0;-.9789,5.6555,0;-2.9205,1.4554,0;
Duplicates	ChEBI195580
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195580.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195580.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195580.sdf