CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100433 (454)

Formula C₂₂H₂₂O₅

MW 366.41

InChIKey ZNXJSIVEELMZBL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 4

Unbranched_Chain 3

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 0

XLogP3 0

XLogP 4.04

logP 4.3042

PSA 65.74

MR 102.807

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -131.75959

PM7_Total_Energy_ev -4474.33471

PM7_Electronic_Energy_ev -33570.30803

PM7_Dipole_Debye 2.33469

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.402

PM7_LUMO_Energy_ev -1.054

PM7_COSMO_Area_square_ang 388.42

PM7_COSMO_Volue_cubic_ang 432.03

PM7_Electron_Affinity_ev 1.054

PM7_Ionization_Energy_ev 9.402

PM7_Energy_Gap_ev 8.348

PM7_Global_Hardness_ev 4.174

PM7_Global_Softness_ev 0.23957834211787254

PM7_Chemical_Potential_ev -5.228

PM7_Electronigativity_ev 5.228

PM7_Back_Donation_Energy_ev -1.0435

PM7_Electrophilicity_ev 3.274075706756109

OPENEYE_Name 7-[(~{E})-3-(4-oxo-1-oxaspiro[4.5]dec-2-en-2-yl)but-2-enoxy]chromen-2-one

SMILES c1cc(cc2c1ccc(=O)o2)OCC=C(C3=CC(=O)C4(O3)CCCCC4)C

Canonical_SMILES O=c1ccc2c(o1)cc(cc2)OC/C=C(/C1=CC(=O)C2(O1)CCCCC2)C

InChI 1/C22H22O5/c1-15(18-14-20(23)22(27-18)10-3-2-4-11-22)9-12-25-17-7-5-16-6-8-21(24)26-19(16)13-17/h5-9,13-14H,2-4,10-12H2,1H3

InChI_3D 1S/C22H22O5/c1-15(18-14-20(23)22(27-18)10-3-2-4-11-22)9-12-25-17-7-5-16-6-8-21(24)26-19(16)13-17/h5-9,13-14H,2-4,10-12H2,1H3/b15-9+

AuxInfo 1/0/N:21,15,16,17,1,7,2,8,13,18,19,22,3,9,14,4,6,10,5,11,12,20,23,24,27,25,26/E:(3,4)(10,11)/rA:49nCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;s4;d7;;d9;s9;s8;;s10w13;;s15;s15;s16;s17;s11s18s19;s14;s13;d11;d12;s5s12;s10s20;s6s22;s1;s2;s3;s7;s8;s9;s13;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s21;s21;s21;s22;s22;/rC:.868,-.4978,0;;.868,1.5138,0;1.736,-.0012,0;1.7374,1.0057,0;0,1.0057,0;2.6026,-.5032,0;3.4761,-.0036,0;-5.2516,.9004,0;-4.3286,.4927,0;-5.9245,.1485,0;3.4774,1.0034,0;-2.5966,.4979,0;-3.4641,.9953,0;-6.247,-2.5654,0;-5.2466,-2.4574,0;-6.838,-1.745,0;-4.8344,-1.5364,0;-6.4258,-.8241,0;-5.4174,-.7239,0;-3.4671,1.9953,0;-1.732,1.0005,0;-6.9193,.2501,0;4.3446,1.5014,0;2.6052,1.5109,0;-4.431,-.511,0;-.8675,1.5031,0;.8677,-.9978,0;-.4327,-.2506,0;.8678,2.0138,0;2.6012,-1.0032,0;3.9084,-.2548,0;-5.357,1.3892,0;-2.5951,-.0021,0;-6.1089,-3.0459,0;-6.6968,-2.7838,0;-4.7615,-2.5785,0;-5.2809,-2.9562,0;-7.1866,-2.1035,0;-7.2518,-1.4643,0;-4.4854,-1.1784,0;-4.4208,-1.8174,0;-6.9106,-.7015,0;-6.3887,-.3254,0;-3.9671,1.9938,0;-2.9671,1.9968,0;-3.4686,2.4953,0;-1.9833,1.4328,0;-1.4807,.5682,0;

Duplicates CHEMBL100433

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100433.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100433.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100433.sdf

Formula	C₂₂H₂₂O₅
MW	366.41
InChIKey	ZNXJSIVEELMZBL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	4
Unbranched_Chain	3
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	0
XLogP3	0
XLogP	4.04
logP	4.3042
PSA	65.74
MR	102.807
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-131.75959
PM7_Total_Energy_ev	-4474.33471
PM7_Electronic_Energy_ev	-33570.30803
PM7_Dipole_Debye	2.33469
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.402
PM7_LUMO_Energy_ev	-1.054
PM7_COSMO_Area_square_ang	388.42
PM7_COSMO_Volue_cubic_ang	432.03
PM7_Electron_Affinity_ev	1.054
PM7_Ionization_Energy_ev	9.402
PM7_Energy_Gap_ev	8.348
PM7_Global_Hardness_ev	4.174
PM7_Global_Softness_ev	0.23957834211787254
PM7_Chemical_Potential_ev	-5.228
PM7_Electronigativity_ev	5.228
PM7_Back_Donation_Energy_ev	-1.0435
PM7_Electrophilicity_ev	3.274075706756109
OPENEYE_Name	7-[(~{E})-3-(4-oxo-1-oxaspiro[4.5]dec-2-en-2-yl)but-2-enoxy]chromen-2-one
SMILES	c1cc(cc2c1ccc(=O)o2)OCC=C(C3=CC(=O)C4(O3)CCCCC4)C
Canonical_SMILES	O=c1ccc2c(o1)cc(cc2)OC/C=C(/C1=CC(=O)C2(O1)CCCCC2)C
InChI	1/C22H22O5/c1-15(18-14-20(23)22(27-18)10-3-2-4-11-22)9-12-25-17-7-5-16-6-8-21(24)26-19(16)13-17/h5-9,13-14H,2-4,10-12H2,1H3
InChI_3D	1S/C22H22O5/c1-15(18-14-20(23)22(27-18)10-3-2-4-11-22)9-12-25-17-7-5-16-6-8-21(24)26-19(16)13-17/h5-9,13-14H,2-4,10-12H2,1H3/b15-9+
AuxInfo	1/0/N:21,15,16,17,1,7,2,8,13,18,19,22,3,9,14,4,6,10,5,11,12,20,23,24,27,25,26/E:(3,4)(10,11)/rA:49nCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;s4;d7;;d9;s9;s8;;s10w13;;s15;s15;s16;s17;s11s18s19;s14;s13;d11;d12;s5s12;s10s20;s6s22;s1;s2;s3;s7;s8;s9;s13;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s21;s21;s21;s22;s22;/rC:.868,-.4978,0;;.868,1.5138,0;1.736,-.0012,0;1.7374,1.0057,0;0,1.0057,0;2.6026,-.5032,0;3.4761,-.0036,0;-5.2516,.9004,0;-4.3286,.4927,0;-5.9245,.1485,0;3.4774,1.0034,0;-2.5966,.4979,0;-3.4641,.9953,0;-6.247,-2.5654,0;-5.2466,-2.4574,0;-6.838,-1.745,0;-4.8344,-1.5364,0;-6.4258,-.8241,0;-5.4174,-.7239,0;-3.4671,1.9953,0;-1.732,1.0005,0;-6.9193,.2501,0;4.3446,1.5014,0;2.6052,1.5109,0;-4.431,-.511,0;-.8675,1.5031,0;.8677,-.9978,0;-.4327,-.2506,0;.8678,2.0138,0;2.6012,-1.0032,0;3.9084,-.2548,0;-5.357,1.3892,0;-2.5951,-.0021,0;-6.1089,-3.0459,0;-6.6968,-2.7838,0;-4.7615,-2.5785,0;-5.2809,-2.9562,0;-7.1866,-2.1035,0;-7.2518,-1.4643,0;-4.4854,-1.1784,0;-4.4208,-1.8174,0;-6.9106,-.7015,0;-6.3887,-.3254,0;-3.9671,1.9938,0;-2.9671,1.9968,0;-3.4686,2.4953,0;-1.9833,1.4328,0;-1.4807,.5682,0;
Duplicates	CHEMBL100433
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100433.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100433.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100433.sdf