CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34576 (11079)

Formula C₁₇H₁₄Cl₂O₄

MW 353.2

InChIKey MMWCQWOKHLEYSP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 38

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 6.35

logP 5.4877

PSA 52.6

MR 89.146

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -119.14619

PM7_Total_Energy_ev -3991.13056

PM7_Electronic_Energy_ev -27308.54114

PM7_Dipole_Debye 4.30015

PM7_Point_Group C2

PM7_HOMO_Energy_ev -9.765

PM7_LUMO_Energy_ev -0.978

PM7_COSMO_Area_square_ang 346.03

PM7_COSMO_Volue_cubic_ang 396.4

PM7_Electron_Affinity_ev 0.978

PM7_Ionization_Energy_ev 9.765

PM7_Energy_Gap_ev 8.787

PM7_Global_Hardness_ev 4.3935

PM7_Global_Softness_ev 0.22760896779333106

PM7_Chemical_Potential_ev -5.3715

PM7_Electronigativity_ev 5.3715

PM7_Back_Donation_Energy_ev -1.098375

PM7_Electrophilicity_ev 3.283602167975418

OPENEYE_Name [4-[1-(4-chlorocarbonyloxyphenyl)-1-methyl-ethyl]phenyl] carbonochloridate

SMILES c1cc(ccc1C(c2ccc(cc2)OC(=O)Cl)(C)C)OC(=O)Cl

Canonical_SMILES ClC(=O)Oc1ccc(cc1)C(c1ccc(cc1)OC(=O)Cl)(C)C

InChI 1/C17H14Cl2O4/c1-17(2,11-3-7-13(8-4-11)22-15(18)20)12-5-9-14(10-6-12)23-16(19)21/h3-10H,1-2H3

InChI_3D 1S/C17H14Cl2O4/c1-17(2,11-3-7-13(8-4-11)22-15(18)20)12-5-9-14(10-6-12)23-16(19)21/h3-10H,1-2H3

AuxInfo 1/0/N:15,16,1,2,3,4,5,6,7,8,9,10,11,12,13,14,17,22,23,18,19,20,21/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(18,19)(20,21)(22,23)/rA:37nCCCCCCCCCCCCCCCCCOOOOClClHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;;;;s9s10s15s16;d13;d14;s11s13;s12s14;s13;s14;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;s16;/rC:-.8675,.4975,0;.8675,.4975,0;.8675,-3.2475,0;-.8675,-3.2475,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,-4.2527,0;-.8675,-4.2527,0;;0,-2.75,0;0,2.0104,0;0,-4.7604,0;.866,3.5104,0;-.866,-6.2604,0;1,-1,0;-1,-1,0;0,-1,0;1.7321,3.0104,0;-1.7321,-5.7604,0;0,3.0104,0;0,-5.7604,0;.866,4.5104,0;-.866,-7.2604,0;-1.3001,.2469,0;1.3001,.2469,0;1.3001,-2.9969,0;-1.3001,-2.9969,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3012,-4.5014,0;-1.3012,-4.5014,0;1,-.5,0;1,-1.5,0;1.5,-1,0;-1,-1.5,0;-1.5,-1,0;-1,-.5,0;

Duplicates ChEBI34576

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34576.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34576.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34576.sdf

Formula	C₁₇H₁₄Cl₂O₄
MW	353.2
InChIKey	MMWCQWOKHLEYSP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	38
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	6.35
logP	5.4877
PSA	52.6
MR	89.146
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-119.14619
PM7_Total_Energy_ev	-3991.13056
PM7_Electronic_Energy_ev	-27308.54114
PM7_Dipole_Debye	4.30015
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-9.765
PM7_LUMO_Energy_ev	-0.978
PM7_COSMO_Area_square_ang	346.03
PM7_COSMO_Volue_cubic_ang	396.4
PM7_Electron_Affinity_ev	0.978
PM7_Ionization_Energy_ev	9.765
PM7_Energy_Gap_ev	8.787
PM7_Global_Hardness_ev	4.3935
PM7_Global_Softness_ev	0.22760896779333106
PM7_Chemical_Potential_ev	-5.3715
PM7_Electronigativity_ev	5.3715
PM7_Back_Donation_Energy_ev	-1.098375
PM7_Electrophilicity_ev	3.283602167975418
OPENEYE_Name	[4-[1-(4-chlorocarbonyloxyphenyl)-1-methyl-ethyl]phenyl] carbonochloridate
SMILES	c1cc(ccc1C(c2ccc(cc2)OC(=O)Cl)(C)C)OC(=O)Cl
Canonical_SMILES	ClC(=O)Oc1ccc(cc1)C(c1ccc(cc1)OC(=O)Cl)(C)C
InChI	1/C17H14Cl2O4/c1-17(2,11-3-7-13(8-4-11)22-15(18)20)12-5-9-14(10-6-12)23-16(19)21/h3-10H,1-2H3
InChI_3D	1S/C17H14Cl2O4/c1-17(2,11-3-7-13(8-4-11)22-15(18)20)12-5-9-14(10-6-12)23-16(19)21/h3-10H,1-2H3
AuxInfo	1/0/N:15,16,1,2,3,4,5,6,7,8,9,10,11,12,13,14,17,22,23,18,19,20,21/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(18,19)(20,21)(22,23)/rA:37nCCCCCCCCCCCCCCCCCOOOOClClHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;;;;s9s10s15s16;d13;d14;s11s13;s12s14;s13;s14;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;s16;/rC:-.8675,.4975,0;.8675,.4975,0;.8675,-3.2475,0;-.8675,-3.2475,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,-4.2527,0;-.8675,-4.2527,0;;0,-2.75,0;0,2.0104,0;0,-4.7604,0;.866,3.5104,0;-.866,-6.2604,0;1,-1,0;-1,-1,0;0,-1,0;1.7321,3.0104,0;-1.7321,-5.7604,0;0,3.0104,0;0,-5.7604,0;.866,4.5104,0;-.866,-7.2604,0;-1.3001,.2469,0;1.3001,.2469,0;1.3001,-2.9969,0;-1.3001,-2.9969,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3012,-4.5014,0;-1.3012,-4.5014,0;1,-.5,0;1,-1.5,0;1.5,-1,0;-1,-1.5,0;-1.5,-1,0;-1,-.5,0;
Duplicates	ChEBI34576
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34576.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34576.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34576.sdf