CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16730_t0 (5853)

Formula C₁₃H₁₄Cl₂N₂O₆

MW 365.17

InChIKey VVOIFRARHIZCJD-WYUMXYHSNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 23

Number_Rings 1

Number_Bonds 38

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 8

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -0.28

logP 2.2853

PSA 125.29

MR 82.532

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -168.50608

PM7_Total_Energy_ev -4461.08305

PM7_Electronic_Energy_ev -30248.24043

PM7_Dipole_Debye 6.96643

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.429

PM7_LUMO_Energy_ev -1.855

PM7_COSMO_Area_square_ang 347.65

PM7_COSMO_Volue_cubic_ang 390.58

PM7_Electron_Affinity_ev 1.855

PM7_Ionization_Energy_ev 10.429

PM7_Energy_Gap_ev 8.574

PM7_Global_Hardness_ev 4.287

PM7_Global_Softness_ev 0.2332633543270352

PM7_Chemical_Potential_ev -6.142

PM7_Electronigativity_ev 6.142

PM7_Back_Donation_Energy_ev -1.07175

PM7_Electrophilicity_ev 4.3998325169115935

OPENEYE_Name [(2~{R},3~{R})-2-[(2,2-dichloroacetyl)amino]-3-hydroxy-3-(4-nitrophenyl)propyl] acetate

SMILES c1cc(ccc1C(C(COC(=O)C)NC(=O)C(Cl)Cl)O)[N+](=O)[O-]

Canonical_SMILES CC(=O)OC[C@H]([C@@H](c1ccc(cc1)[N](=O)O)O)NC(=O)C(Cl)Cl

InChI 1/C13H14Cl2N2O6/c1-7(18)23-6-10(16-13(20)12(14)15)11(19)8-2-4-9(5-3-8)17(21)22/h2-5,10-12,19H,6H2,1H3,(H,16,20)/f/h16H

InChI_3D 1S/C13H15Cl2N2O6/c1-7(18)23-6-10(16-13(20)12(14)15)11(19)8-2-4-9(5-3-8)17(21)22/h2-5,10-12,19H,6H2,1H3,(H,16,20)(H,21,22)/t10-,11-/m1/s1

AuxInfo 1/1/N:9,1,2,3,4,10,8,5,6,13,11,12,7,22,23,14,15,18,20,17,16,19,21/E:(2,3)(4,5)(14,15)(21,22)/F:m/E:m/CRV:17.5/rA:37cCCCCCCCCCCCCCNN+O-OOOOOClClHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s8;;s5;s7;s10s11;s7s13;s6;s15;d7;d8;d15;s11;s8s10;s12;s12;s1;s2;s3;s4;s9;s9;s9;s10;s10;s11;s12;s13;s14;s20;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-1.5,-2.866,0;.866,-4.5,0;.866,-5.5,0;0,-3,0;0,-1,0;-2.5,-2.866,0;0,-2,0;-1,-2,0;0,3.0104,0;-.866,3.5104,0;-1,-3.7321,0;1.7321,-4,0;.866,3.5104,0;1,-1,0;0,-4,0;-2.5,-3.866,0;-2.5,-1.866,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.366,-5.5,0;.366,-5.5,0;.866,-6,0;.5,-3,0;-.5,-3,0;-.5,-1,0;-3,-2.866,0;.5,-2,0;-1.25,-1.567,0;1.25,-1.433,0;

Duplicates ChEBI16730_t0;ChEBI16730_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16730_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16730_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16730_t0.sdf

Formula	C₁₃H₁₄Cl₂N₂O₆
MW	365.17
InChIKey	VVOIFRARHIZCJD-WYUMXYHSNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	23
Number_Rings	1
Number_Bonds	38
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	8
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-0.28
logP	2.2853
PSA	125.29
MR	82.532
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-168.50608
PM7_Total_Energy_ev	-4461.08305
PM7_Electronic_Energy_ev	-30248.24043
PM7_Dipole_Debye	6.96643
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.429
PM7_LUMO_Energy_ev	-1.855
PM7_COSMO_Area_square_ang	347.65
PM7_COSMO_Volue_cubic_ang	390.58
PM7_Electron_Affinity_ev	1.855
PM7_Ionization_Energy_ev	10.429
PM7_Energy_Gap_ev	8.574
PM7_Global_Hardness_ev	4.287
PM7_Global_Softness_ev	0.2332633543270352
PM7_Chemical_Potential_ev	-6.142
PM7_Electronigativity_ev	6.142
PM7_Back_Donation_Energy_ev	-1.07175
PM7_Electrophilicity_ev	4.3998325169115935
OPENEYE_Name	[(2~{R},3~{R})-2-[(2,2-dichloroacetyl)amino]-3-hydroxy-3-(4-nitrophenyl)propyl] acetate
SMILES	c1cc(ccc1C(C(COC(=O)C)NC(=O)C(Cl)Cl)O)[N+](=O)[O-]
Canonical_SMILES	CC(=O)OC[C@H]([C@@H](c1ccc(cc1)[N](=O)O)O)NC(=O)C(Cl)Cl
InChI	1/C13H14Cl2N2O6/c1-7(18)23-6-10(16-13(20)12(14)15)11(19)8-2-4-9(5-3-8)17(21)22/h2-5,10-12,19H,6H2,1H3,(H,16,20)/f/h16H
InChI_3D	1S/C13H15Cl2N2O6/c1-7(18)23-6-10(16-13(20)12(14)15)11(19)8-2-4-9(5-3-8)17(21)22/h2-5,10-12,19H,6H2,1H3,(H,16,20)(H,21,22)/t10-,11-/m1/s1
AuxInfo	1/1/N:9,1,2,3,4,10,8,5,6,13,11,12,7,22,23,14,15,18,20,17,16,19,21/E:(2,3)(4,5)(14,15)(21,22)/F:m/E:m/CRV:17.5/rA:37cCCCCCCCCCCCCCNN+O-OOOOOClClHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s8;;s5;s7;s10s11;s7s13;s6;s15;d7;d8;d15;s11;s8s10;s12;s12;s1;s2;s3;s4;s9;s9;s9;s10;s10;s11;s12;s13;s14;s20;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-1.5,-2.866,0;.866,-4.5,0;.866,-5.5,0;0,-3,0;0,-1,0;-2.5,-2.866,0;0,-2,0;-1,-2,0;0,3.0104,0;-.866,3.5104,0;-1,-3.7321,0;1.7321,-4,0;.866,3.5104,0;1,-1,0;0,-4,0;-2.5,-3.866,0;-2.5,-1.866,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.366,-5.5,0;.366,-5.5,0;.866,-6,0;.5,-3,0;-.5,-3,0;-.5,-1,0;-3,-2.866,0;.5,-2,0;-1.25,-1.567,0;1.25,-1.433,0;
Duplicates	ChEBI16730_t0;ChEBI16730_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16730_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16730_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16730_t0.sdf