CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193058_s0_p7 (106503)

Formula C₁₃H₁₆Cl₂FN₂O₄

MW 354.19

InChIKey RTONGXWQCWZDSR-UEMDOCLLNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 38

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 39

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 6

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.16

logP 2.5995

PSA 84.92

MR 79.9111

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -46.48764

PM7_Total_Energy_ev -4358.85738

PM7_Electronic_Energy_ev -30044.5237

PM7_Dipole_Debye 4.45398

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.215

PM7_LUMO_Energy_ev -5.202

PM7_COSMO_Area_square_ang 329.4

PM7_COSMO_Volue_cubic_ang 369.13

PM7_Electron_Affinity_ev 5.202

PM7_Ionization_Energy_ev 12.215

PM7_Energy_Gap_ev 7.013

PM7_Global_Hardness_ev 3.5065

PM7_Global_Softness_ev 0.2851846570654499

PM7_Chemical_Potential_ev -8.7085

PM7_Electronigativity_ev 8.7085

PM7_Back_Donation_Energy_ev -0.876625

PM7_Electrophilicity_ev 10.813913054327678

OPENEYE_Name [(2~{R})-tetrahydrofuran-2-yl]methyl (2~{R})-2-(4-amino-3,5-dichloro-6-fluoro-pyridin-1-ium-2-yl)oxypropanoate

SMILES c1(c(c([nH+]c(c1Cl)F)OC(C(=O)OCC2CCCO2)C)Cl)N

Canonical_SMILES O=C([C@H](Oc1[nH+]c(F)c(c(c1Cl)N)Cl)C)OC[C@H]1CCCO1

InChI 1/C13H15Cl2FN2O4/c1-6(13(19)21-5-7-3-2-4-20-7)22-12-9(15)10(17)8(14)11(16)18-12/h6-7H,2-5H2,1H3,(H2,17,18)/p+1/fC13H16Cl2FN2O4/h18H,17H2/q+1

InChI_3D 1S/C13H15Cl2FN2O4/c1-6(13(19)21-5-7-3-2-4-20-7)22-12-9(15)10(17)8(14)11(16)18-12/h6-7H,2-5H2,1H3,(H2,17,18)/p+1/t6-,7-/m1/s1

AuxInfo 1/1/N:11,7,8,9,12,13,10,3,2,1,5,4,6,22,21,20,15,14,16,17,19,18/F:m/rA:38cCCCCCCCCCCCCCN+NOOOOFClClHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;s7;s7;s8;;s10;s6s11;d4s5;s1;d6;s9s10;s4s13;s6s12;s5;s2;s3;s7;s7;s8;s8;s9;s9;s10;s11;s11;s11;s12;s12;s13;s15;s15;s14;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7409,4.0001,0;-1.5487,8.7324,0;-.6804,8.2332,0;-2.2888,8.0599,0;-.8845,7.2527,0;-2.7379,2.9972,0;-.8793,5.5027,0;-1.7379,3.0001,0;0,2.0104,0;0,-1,0;-2.6084,4.4976,0;-1.8833,7.1454,0;-1.735,2.0001,0;-.8764,4.5027,0;1.735,2.0001,0;-1.7328,-.0038,0;1.7328,-.0038,0;-1.2559,9.1377,0;-1.9215,9.0656,0;-.2044,8.0804,0;-.4783,8.6906,0;-2.5837,8.4637,0;-2.7217,7.8097,0;-.387,7.2022,0;-2.7394,3.4972,0;-3.2379,2.9957,0;-2.7365,2.4972,0;-1.3793,5.5012,0;-.3793,5.5042,0;-1.2379,3.0016,0;.433,-1.25,0;-.433,-1.25,0;0,2.5104,0;

Duplicates ChEBI193058_s0_p7;ChEBI193128_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193058_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193058_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193058_s0_p7.sdf

Formula	C₁₃H₁₆Cl₂FN₂O₄
MW	354.19
InChIKey	RTONGXWQCWZDSR-UEMDOCLLNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	38
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	39
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	6
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.16
logP	2.5995
PSA	84.92
MR	79.9111
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-46.48764
PM7_Total_Energy_ev	-4358.85738
PM7_Electronic_Energy_ev	-30044.5237
PM7_Dipole_Debye	4.45398
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.215
PM7_LUMO_Energy_ev	-5.202
PM7_COSMO_Area_square_ang	329.4
PM7_COSMO_Volue_cubic_ang	369.13
PM7_Electron_Affinity_ev	5.202
PM7_Ionization_Energy_ev	12.215
PM7_Energy_Gap_ev	7.013
PM7_Global_Hardness_ev	3.5065
PM7_Global_Softness_ev	0.2851846570654499
PM7_Chemical_Potential_ev	-8.7085
PM7_Electronigativity_ev	8.7085
PM7_Back_Donation_Energy_ev	-0.876625
PM7_Electrophilicity_ev	10.813913054327678
OPENEYE_Name	[(2~{R})-tetrahydrofuran-2-yl]methyl (2~{R})-2-(4-amino-3,5-dichloro-6-fluoro-pyridin-1-ium-2-yl)oxypropanoate
SMILES	c1(c(c([nH+]c(c1Cl)F)OC(C(=O)OCC2CCCO2)C)Cl)N
Canonical_SMILES	O=C([C@H](Oc1[nH+]c(F)c(c(c1Cl)N)Cl)C)OC[C@H]1CCCO1
InChI	1/C13H15Cl2FN2O4/c1-6(13(19)21-5-7-3-2-4-20-7)22-12-9(15)10(17)8(14)11(16)18-12/h6-7H,2-5H2,1H3,(H2,17,18)/p+1/fC13H16Cl2FN2O4/h18H,17H2/q+1
InChI_3D	1S/C13H15Cl2FN2O4/c1-6(13(19)21-5-7-3-2-4-20-7)22-12-9(15)10(17)8(14)11(16)18-12/h6-7H,2-5H2,1H3,(H2,17,18)/p+1/t6-,7-/m1/s1
AuxInfo	1/1/N:11,7,8,9,12,13,10,3,2,1,5,4,6,22,21,20,15,14,16,17,19,18/F:m/rA:38cCCCCCCCCCCCCCN+NOOOOFClClHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;s7;s7;s8;;s10;s6s11;d4s5;s1;d6;s9s10;s4s13;s6s12;s5;s2;s3;s7;s7;s8;s8;s9;s9;s10;s11;s11;s11;s12;s12;s13;s15;s15;s14;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7409,4.0001,0;-1.5487,8.7324,0;-.6804,8.2332,0;-2.2888,8.0599,0;-.8845,7.2527,0;-2.7379,2.9972,0;-.8793,5.5027,0;-1.7379,3.0001,0;0,2.0104,0;0,-1,0;-2.6084,4.4976,0;-1.8833,7.1454,0;-1.735,2.0001,0;-.8764,4.5027,0;1.735,2.0001,0;-1.7328,-.0038,0;1.7328,-.0038,0;-1.2559,9.1377,0;-1.9215,9.0656,0;-.2044,8.0804,0;-.4783,8.6906,0;-2.5837,8.4637,0;-2.7217,7.8097,0;-.387,7.2022,0;-2.7394,3.4972,0;-3.2379,2.9957,0;-2.7365,2.4972,0;-1.3793,5.5012,0;-.3793,5.5042,0;-1.2379,3.0016,0;.433,-1.25,0;-.433,-1.25,0;0,2.5104,0;
Duplicates	ChEBI193058_s0_p7;ChEBI193128_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193058_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193058_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193058_s0_p7.sdf