CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38639 (12426)

Formula C₂₁H₂₄Cl₂O₄

MW 411.32

InChIKey DTDSAWVUFPGDMX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 53

Rotat_Bonds 5

Unbranched_Chain 2

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 6.92

logP 5.9436

PSA 52.6

MR 107.164

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -176.20054

PM7_Total_Energy_ev -4619.00167

PM7_Electronic_Energy_ev -40449.66771

PM7_Dipole_Debye 6.57437

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.718

PM7_LUMO_Energy_ev -0.935

PM7_COSMO_Area_square_ang 366.85

PM7_COSMO_Volue_cubic_ang 482.55

PM7_Electron_Affinity_ev 0.935

PM7_Ionization_Energy_ev 9.718

PM7_Energy_Gap_ev 8.783

PM7_Global_Hardness_ev 4.3915

PM7_Global_Softness_ev 0.22771262666514858

PM7_Chemical_Potential_ev -5.3265

PM7_Electronigativity_ev 5.3265

PM7_Back_Donation_Energy_ev -1.097875

PM7_Electrophilicity_ev 3.2302860355231697

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

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

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

InChI 1/C21H24Cl2O4/c1-4-20(2,3)19(25)26-17-16(14-9-8-13(22)12-15(14)23)18(24)27-21(17)10-6-5-7-11-21/h8-9,12H,4-7,10-11H2,1-3H3

InChI_3D 1S/C21H24Cl2O4/c1-4-20(2,3)19(25)26-17-16(14-9-8-13(22)12-15(14)23)18(24)27-21(17)10-6-5-7-11-21/h8-9,12H,4-7,10-11H2,1-3H3

AuxInfo 1/0/N:17,18,19,20,11,12,13,2,1,14,15,3,5,4,6,7,8,9,10,21,16,26,27,22,23,25,24/E:(2,3)(6,7)(10,11)/rA:51nCCCCCCCCCCCCCCCCCCCCCOOOOClClHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;s4;d7;s7;;;s11;s11;s12;s13;s8s14s15;;;;s17;s10s18s19s20;d9;d10;s9s16;s8s10;s5;s6;s1;s2;s3;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;s17;s17;s18;s18;s18;s19;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;1.784,6.071,0;3.3609,4.4858,0;1.4619,3.8583,0;2.0977,5.1215,0;2.4114,4.172,0;4.3869,-1.0853,0;3.7043,3.0195,0;2.617,-.8182,0;2.0598,2.476,0;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;2.2587,6.2279,0;1.3092,5.9142,0;1.6271,6.5458,0;3.5178,4.011,0;3.2041,4.9605,0;3.8357,4.6426,0;1.3051,4.333,0;1.6188,3.3835,0;.9872,3.7014,0;2.5725,5.2784,0;1.6229,4.9646,0;

Duplicates ChEBI38639

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38639.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38639.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38639.sdf

Formula	C₂₁H₂₄Cl₂O₄
MW	411.32
InChIKey	DTDSAWVUFPGDMX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	53
Rotat_Bonds	5
Unbranched_Chain	2
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	6.92
logP	5.9436
PSA	52.6
MR	107.164
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-176.20054
PM7_Total_Energy_ev	-4619.00167
PM7_Electronic_Energy_ev	-40449.66771
PM7_Dipole_Debye	6.57437
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.718
PM7_LUMO_Energy_ev	-0.935
PM7_COSMO_Area_square_ang	366.85
PM7_COSMO_Volue_cubic_ang	482.55
PM7_Electron_Affinity_ev	0.935
PM7_Ionization_Energy_ev	9.718
PM7_Energy_Gap_ev	8.783
PM7_Global_Hardness_ev	4.3915
PM7_Global_Softness_ev	0.22771262666514858
PM7_Chemical_Potential_ev	-5.3265
PM7_Electronigativity_ev	5.3265
PM7_Back_Donation_Energy_ev	-1.097875
PM7_Electrophilicity_ev	3.2302860355231697
OPENEYE_Name	[3-(2,4-dichlorophenyl)-2-oxo-1-oxaspiro[4.5]dec-3-en-4-yl] 2,2-dimethylbutanoate
SMILES	c1cc(cc(c1C2=C(C3(CCCCC3)OC2=O)OC(=O)C(C)(C)CC)Cl)Cl
Canonical_SMILES	CCC(C(=O)OC1=C(C(=O)OC21CCCCC2)c1ccc(cc1Cl)Cl)(C)C
InChI	1/C21H24Cl2O4/c1-4-20(2,3)19(25)26-17-16(14-9-8-13(22)12-15(14)23)18(24)27-21(17)10-6-5-7-11-21/h8-9,12H,4-7,10-11H2,1-3H3
InChI_3D	1S/C21H24Cl2O4/c1-4-20(2,3)19(25)26-17-16(14-9-8-13(22)12-15(14)23)18(24)27-21(17)10-6-5-7-11-21/h8-9,12H,4-7,10-11H2,1-3H3
AuxInfo	1/0/N:17,18,19,20,11,12,13,2,1,14,15,3,5,4,6,7,8,9,10,21,16,26,27,22,23,25,24/E:(2,3)(6,7)(10,11)/rA:51nCCCCCCCCCCCCCCCCCCCCCOOOOClClHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;s4;d7;s7;;;s11;s11;s12;s13;s8s14s15;;;;s17;s10s18s19s20;d9;d10;s9s16;s8s10;s5;s6;s1;s2;s3;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;s17;s17;s18;s18;s18;s19;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;1.784,6.071,0;3.3609,4.4858,0;1.4619,3.8583,0;2.0977,5.1215,0;2.4114,4.172,0;4.3869,-1.0853,0;3.7043,3.0195,0;2.617,-.8182,0;2.0598,2.476,0;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;2.2587,6.2279,0;1.3092,5.9142,0;1.6271,6.5458,0;3.5178,4.011,0;3.2041,4.9605,0;3.8357,4.6426,0;1.3051,4.333,0;1.6188,3.3835,0;.9872,3.7014,0;2.5725,5.2784,0;1.6229,4.9646,0;
Duplicates	ChEBI38639
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38639.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38639.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38639.sdf