CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191221 (105063)

Formula C₂₀H₂₂Cl₂O₅

MW 413.3

InChIKey HEOYPZMAGQITRO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 7

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 6.73

logP 5.9175

PSA 61.83

MR 104.091

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -197.36464

PM7_Total_Energy_ev -4763.84005

PM7_Electronic_Energy_ev -38873.73378

PM7_Dipole_Debye 6.28322

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.768

PM7_LUMO_Energy_ev -1.161

PM7_COSMO_Area_square_ang 397.08

PM7_COSMO_Volue_cubic_ang 464.19

PM7_Electron_Affinity_ev 1.161

PM7_Ionization_Energy_ev 9.768

PM7_Energy_Gap_ev 8.607

PM7_Global_Hardness_ev 4.3035

PM7_Global_Softness_ev 0.23236900197513652

PM7_Chemical_Potential_ev -5.4645

PM7_Electronigativity_ev 5.4645

PM7_Back_Donation_Energy_ev -1.075875

PM7_Electrophilicity_ev 3.469357528755664

OPENEYE_Name butyl [3-(2,4-dichlorophenyl)-2-oxo-1-oxaspiro[4.5]dec-3-en-4-yl] carbonate

SMILES c1cc(cc(c1C2=C(C3(CCCCC3)OC2=O)OC(=O)OCCCC)Cl)Cl

Canonical_SMILES CCCCOC(=O)OC1=C(C(=O)OC21CCCCC2)c1ccc(cc1Cl)Cl

InChI 1/C20H22Cl2O5/c1-2-3-11-25-19(24)26-17-16(14-8-7-13(21)12-15(14)22)18(23)27-20(17)9-5-4-6-10-20/h7-8,12H,2-6,9-11H2,1H3

InChI_3D 1S/C20H22Cl2O5/c1-2-3-11-25-19(24)26-17-16(14-8-7-13(21)12-15(14)22)18(23)27-20(17)9-5-4-6-10-20/h7-8,12H,2-6,9-11H2,1H3

AuxInfo 1/0/N:17,18,19,11,12,13,2,1,14,15,20,3,5,4,6,7,8,9,10,16,26,27,21,22,25,24,23/E:(5,6)(9,10)/rA:49nCCCCCCCCCCCCCCCCCCCCOOOOOClClHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;s4;d7;s7;;;s11;s11;s12;s13;s8s14s15;;s17;s18;s19;d9;d10;s9s16;s8s10;s10s20;s5;s6;s1;s2;s3;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;s17;s17;s18;s18;s19;s19;s20;s20;/rC:4.2631,2.098,0;5.0692,2.6899,0;6.1001,1.2942,0;4.3761,1.0992,0;5.9871,2.2931,0;5.2952,.6922,0;3.57,.5074,0;2.6088,.8144,0;3.575,-.5016,0;2.7252,3.2225,0;;.5073,-.869,0;.5073,.8746,0;1.5163,-.869,0;1.5163,.8746,0;2.0197,-.0049,0;-.7291,3.802,0;-.5261,4.7811,0;.4531,4.5781,0;1.4323,4.3751,0;4.3869,-1.0853,0;3.7043,3.0195,0;2.617,-.8182,0;2.0598,2.476,0;2.4114,4.172,0;6.7905,2.8884,0;5.4076,-.3014,0;3.805,2.2984,0;5.0129,3.1867,0;6.559,1.0959,0;-.3822,-.3224,0;-.3831,.3213,0;.5949,-1.3613,0;.038,-1.0415,0;.0377,1.0462,0;.5945,1.3669,0;1.9857,-1.0412,0;1.4288,-1.3613,0;1.4301,1.3671,0;1.9866,1.0444,0;-1.2187,3.9035,0;-.2395,3.7005,0;-.8306,3.3124,0;-.4245,5.2707,0;-1.0157,4.8827,0;.3516,4.0885,0;.5546,5.0677,0;1.3307,3.8855,0;1.5338,4.8646,0;

Duplicates ChEBI191221

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191221.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191221.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191221.sdf

Formula	C₂₀H₂₂Cl₂O₅
MW	413.3
InChIKey	HEOYPZMAGQITRO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	7
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	6.73
logP	5.9175
PSA	61.83
MR	104.091
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-197.36464
PM7_Total_Energy_ev	-4763.84005
PM7_Electronic_Energy_ev	-38873.73378
PM7_Dipole_Debye	6.28322
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.768
PM7_LUMO_Energy_ev	-1.161
PM7_COSMO_Area_square_ang	397.08
PM7_COSMO_Volue_cubic_ang	464.19
PM7_Electron_Affinity_ev	1.161
PM7_Ionization_Energy_ev	9.768
PM7_Energy_Gap_ev	8.607
PM7_Global_Hardness_ev	4.3035
PM7_Global_Softness_ev	0.23236900197513652
PM7_Chemical_Potential_ev	-5.4645
PM7_Electronigativity_ev	5.4645
PM7_Back_Donation_Energy_ev	-1.075875
PM7_Electrophilicity_ev	3.469357528755664
OPENEYE_Name	butyl [3-(2,4-dichlorophenyl)-2-oxo-1-oxaspiro[4.5]dec-3-en-4-yl] carbonate
SMILES	c1cc(cc(c1C2=C(C3(CCCCC3)OC2=O)OC(=O)OCCCC)Cl)Cl
Canonical_SMILES	CCCCOC(=O)OC1=C(C(=O)OC21CCCCC2)c1ccc(cc1Cl)Cl
InChI	1/C20H22Cl2O5/c1-2-3-11-25-19(24)26-17-16(14-8-7-13(21)12-15(14)22)18(23)27-20(17)9-5-4-6-10-20/h7-8,12H,2-6,9-11H2,1H3
InChI_3D	1S/C20H22Cl2O5/c1-2-3-11-25-19(24)26-17-16(14-8-7-13(21)12-15(14)22)18(23)27-20(17)9-5-4-6-10-20/h7-8,12H,2-6,9-11H2,1H3
AuxInfo	1/0/N:17,18,19,11,12,13,2,1,14,15,20,3,5,4,6,7,8,9,10,16,26,27,21,22,25,24,23/E:(5,6)(9,10)/rA:49nCCCCCCCCCCCCCCCCCCCCOOOOOClClHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;s4;d7;s7;;;s11;s11;s12;s13;s8s14s15;;s17;s18;s19;d9;d10;s9s16;s8s10;s10s20;s5;s6;s1;s2;s3;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;s17;s17;s18;s18;s19;s19;s20;s20;/rC:4.2631,2.098,0;5.0692,2.6899,0;6.1001,1.2942,0;4.3761,1.0992,0;5.9871,2.2931,0;5.2952,.6922,0;3.57,.5074,0;2.6088,.8144,0;3.575,-.5016,0;2.7252,3.2225,0;;.5073,-.869,0;.5073,.8746,0;1.5163,-.869,0;1.5163,.8746,0;2.0197,-.0049,0;-.7291,3.802,0;-.5261,4.7811,0;.4531,4.5781,0;1.4323,4.3751,0;4.3869,-1.0853,0;3.7043,3.0195,0;2.617,-.8182,0;2.0598,2.476,0;2.4114,4.172,0;6.7905,2.8884,0;5.4076,-.3014,0;3.805,2.2984,0;5.0129,3.1867,0;6.559,1.0959,0;-.3822,-.3224,0;-.3831,.3213,0;.5949,-1.3613,0;.038,-1.0415,0;.0377,1.0462,0;.5945,1.3669,0;1.9857,-1.0412,0;1.4288,-1.3613,0;1.4301,1.3671,0;1.9866,1.0444,0;-1.2187,3.9035,0;-.2395,3.7005,0;-.8306,3.3124,0;-.4245,5.2707,0;-1.0157,4.8827,0;.3516,4.0885,0;.5546,5.0677,0;1.3307,3.8855,0;1.5338,4.8646,0;
Duplicates	ChEBI191221
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191221.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191221.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191221.sdf