CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34826_s0 (11274)

Formula C₁₂H₁₁Cl₂NO₄

MW 304.13

InChIKey KTXGWKXVQGCPAR-LUXCBXFANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 19

Number_Rings 1

Number_Bonds 30

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.04

logP 3.6442

PSA 75.63

MR 72.8125

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -147.42364

PM7_Total_Energy_ev -3523.57232

PM7_Electronic_Energy_ev -21606.54434

PM7_Dipole_Debye 3.15985

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.634

PM7_LUMO_Energy_ev -0.787

PM7_COSMO_Area_square_ang 301.26

PM7_COSMO_Volue_cubic_ang 325.4

PM7_Electron_Affinity_ev 0.787

PM7_Ionization_Energy_ev 9.634

PM7_Energy_Gap_ev 8.847

PM7_Global_Hardness_ev 4.4235

PM7_Global_Softness_ev 0.22606533288120267

PM7_Chemical_Potential_ev -5.2105

PM7_Electronigativity_ev 5.2105

PM7_Back_Donation_Energy_ev -1.105875

PM7_Electrophilicity_ev 3.0687589295806488

OPENEYE_Name (2~{R})-2-[(3,5-dichlorophenyl)carbamoyloxy]-2-methyl-but-3-enoic acid

SMILES c1c(cc(cc1Cl)Cl)NC(=O)OC(C=C)(C(=O)O)C

Canonical_SMILES C=C[C@](C(=O)O)(OC(=O)Nc1cc(Cl)cc(c1)Cl)C

InChI 1/C12H11Cl2NO4/c1-3-12(2,10(16)17)19-11(18)15-9-5-7(13)4-8(14)6-9/h3-6H,1H2,2H3,(H,15,18)(H,16,17)/f/h15-16H

InChI_3D 1S/C12H11Cl2NO4/c1-3-12(2,10(16)17)19-11(18)15-9-5-7(13)4-8(14)6-9/h3-6H,1H2,2H3,(H,15,18)(H,16,17)/t12-/m1/s1

AuxInfo 1/1/N:7,11,8,3,1,2,5,6,4,9,10,12,18,19,13,14,16,15,17/E:(5,6)(7,8)(13,14)(16,17)/F:7,11,8,3,1,2,5,6,4,9,10,12,18,19,13,16,14,15,17/E:(5,6)(7,8)(13,14)/rA:30cCCCCCCCCCCCCNOOOOClClHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;d7;;;;s8s9s11;s4s10;d9;d10;s9;s10s12;s5;s6;s1;s2;s3;s7;s7;s8;s11;s11;s11;s13;s16;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;-5.8488,1.6153,0;-4.9835,2.1165,0;-3.618,2.4845,0;-3.2485,.119,0;-4.6155,.751,0;-4.1167,1.6178,0;-2.3818,-.3797,0;-2.618,2.486,0;-4.1138,-.3822,0;-4.1192,3.3498,0;-3.25,1.119,0;1.7328,-.0038,0;0,3.0104,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-6.2821,1.8646,0;-5.848,1.1153,0;-4.9842,2.6165,0;-4.1821,.5017,0;-5.0488,1.0004,0;-4.8648,.3177,0;-2.381,-.8797,0;-3.8699,3.7832,0;

Duplicates ChEBI34826_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34826_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34826_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34826_s0.sdf

Formula	C₁₂H₁₁Cl₂NO₄
MW	304.13
InChIKey	KTXGWKXVQGCPAR-LUXCBXFANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	19
Number_Rings	1
Number_Bonds	30
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.04
logP	3.6442
PSA	75.63
MR	72.8125
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-147.42364
PM7_Total_Energy_ev	-3523.57232
PM7_Electronic_Energy_ev	-21606.54434
PM7_Dipole_Debye	3.15985
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.634
PM7_LUMO_Energy_ev	-0.787
PM7_COSMO_Area_square_ang	301.26
PM7_COSMO_Volue_cubic_ang	325.4
PM7_Electron_Affinity_ev	0.787
PM7_Ionization_Energy_ev	9.634
PM7_Energy_Gap_ev	8.847
PM7_Global_Hardness_ev	4.4235
PM7_Global_Softness_ev	0.22606533288120267
PM7_Chemical_Potential_ev	-5.2105
PM7_Electronigativity_ev	5.2105
PM7_Back_Donation_Energy_ev	-1.105875
PM7_Electrophilicity_ev	3.0687589295806488
OPENEYE_Name	(2~{R})-2-[(3,5-dichlorophenyl)carbamoyloxy]-2-methyl-but-3-enoic acid
SMILES	c1c(cc(cc1Cl)Cl)NC(=O)OC(C=C)(C(=O)O)C
Canonical_SMILES	C=C[C@](C(=O)O)(OC(=O)Nc1cc(Cl)cc(c1)Cl)C
InChI	1/C12H11Cl2NO4/c1-3-12(2,10(16)17)19-11(18)15-9-5-7(13)4-8(14)6-9/h3-6H,1H2,2H3,(H,15,18)(H,16,17)/f/h15-16H
InChI_3D	1S/C12H11Cl2NO4/c1-3-12(2,10(16)17)19-11(18)15-9-5-7(13)4-8(14)6-9/h3-6H,1H2,2H3,(H,15,18)(H,16,17)/t12-/m1/s1
AuxInfo	1/1/N:7,11,8,3,1,2,5,6,4,9,10,12,18,19,13,14,16,15,17/E:(5,6)(7,8)(13,14)(16,17)/F:7,11,8,3,1,2,5,6,4,9,10,12,18,19,13,16,14,15,17/E:(5,6)(7,8)(13,14)/rA:30cCCCCCCCCCCCCNOOOOClClHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;d7;;;;s8s9s11;s4s10;d9;d10;s9;s10s12;s5;s6;s1;s2;s3;s7;s7;s8;s11;s11;s11;s13;s16;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;-5.8488,1.6153,0;-4.9835,2.1165,0;-3.618,2.4845,0;-3.2485,.119,0;-4.6155,.751,0;-4.1167,1.6178,0;-2.3818,-.3797,0;-2.618,2.486,0;-4.1138,-.3822,0;-4.1192,3.3498,0;-3.25,1.119,0;1.7328,-.0038,0;0,3.0104,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-6.2821,1.8646,0;-5.848,1.1153,0;-4.9842,2.6165,0;-4.1821,.5017,0;-5.0488,1.0004,0;-4.8648,.3177,0;-2.381,-.8797,0;-3.8699,3.7832,0;
Duplicates	ChEBI34826_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34826_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34826_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34826_s0.sdf