CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109407 (10104)

Formula C₂₂H₂₀O₄

MW 348.4

InChIKey YUIJDAUMQWILOM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 26

Number_Rings 5

Number_Bonds 50

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 4

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.91

logP 3.6091

PSA 60.44

MR 96.174

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -90.51338

PM7_Total_Energy_ev -4152.28729

PM7_Electronic_Energy_ev -33947.74831

PM7_Dipole_Debye 4.69949

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.776

PM7_LUMO_Energy_ev -1.375

PM7_COSMO_Area_square_ang 339.06

PM7_COSMO_Volue_cubic_ang 409.57

PM7_Electron_Affinity_ev 1.375

PM7_Ionization_Energy_ev 9.776

PM7_Energy_Gap_ev 8.401

PM7_Global_Hardness_ev 4.2005

PM7_Global_Softness_ev 0.23806689679800025

PM7_Chemical_Potential_ev -5.5755

PM7_Electronigativity_ev 5.5755

PM7_Back_Donation_Energy_ev -1.050125

PM7_Electrophilicity_ev 3.7002976133793597

OPENEYE_Name (4~{a}~{S},10~{a}~{S})-10~{a}-methylspiro[2,4~{a},5,6,9,10-hexahydrobenzo[f]chromene-3,2'-indane]-1',3',8-trione

SMILES c1ccc2c(c1)C(=O)C3(C2=O)CC=C4C(O3)CCC5=CC(=O)CCC54C

Canonical_SMILES O=C1CC[C@]2(C(=C1)CC[C@H]1C2=CCC2(O1)C(=O)c1c(C2=O)cccc1)C

InChI 1/C22H20O4/c1-21-10-8-14(23)12-13(21)6-7-18-17(21)9-11-22(26-18)19(24)15-4-2-3-5-16(15)20(22)25/h2-5,9,12,18H,6-8,10-11H2,1H3

InChI_3D 1S/C22H20O4/c1-21-10-8-14(23)12-13(21)6-7-18-17(21)9-11-22(26-18)19(24)15-4-2-3-5-16(15)20(22)25/h2-5,9,12,18H,6-8,10-11H2,1H3/t18-,21-/m0/s1

AuxInfo 1/0/N:22,1,2,3,4,15,17,16,8,18,14,7,11,13,5,6,12,19,9,10,21,20,25,23,24,26/E:(2,3)(4,5)(15,16)(19,20)(24,25)/rA:46cCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s5;s6;d7;d8;s7;s8;s11;s13;s15;s16;s12s17;s9s10s14;s11s12s18;s21;d9;d10;d13;s19s20;s1;s2;s3;s4;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s22;s22;s22;/rC:;-.5,-.866,0;1,0,0;0,-1.7321,0;1.5,-.866,0;1,-1.7321,0;6.9128,-3.5685,0;3.4487,-3.5685,0;2.4781,-1.0739,0;1.6691,-2.4752,0;6.0468,-3.0685,0;4.3147,-3.0685,0;6.9128,-4.5685,0;2.5827,-3.0685,0;6.0468,-2.0685,0;6.0468,-5.0685,0;5.1808,-1.5685,0;5.1807,-4.5685,0;4.3147,-2.0685,0;2.5827,-2.0685,0;5.1808,-3.5685,0;5.1808,-2.5685,0;3.2213,-.4048,0;1.4612,-3.4533,0;7.7788,-5.0685,0;3.4487,-1.5685,0;-.25,.433,0;-1,-.866,0;1.25,.433,0;-.25,-2.1651,0;7.3458,-3.3185,0;3.4487,-4.0685,0;2.4117,-3.5383,0;2.0903,-2.9816,0;6.2178,-1.5986,0;6.5392,-2.1553,0;6.3682,-5.4515,0;5.7254,-5.4515,0;4.8594,-1.1854,0;5.5021,-1.1854,0;5.0097,-5.0383,0;4.6883,-4.4816,0;3.8817,-2.3185,0;5.6808,-2.5685,0;4.6808,-2.5685,0;5.1808,-2.0685,0;

Duplicates CHEMBL109407

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109407.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109407.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109407.sdf

Formula	C₂₂H₂₀O₄
MW	348.4
InChIKey	YUIJDAUMQWILOM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	26
Number_Rings	5
Number_Bonds	50
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	4
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.91
logP	3.6091
PSA	60.44
MR	96.174
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-90.51338
PM7_Total_Energy_ev	-4152.28729
PM7_Electronic_Energy_ev	-33947.74831
PM7_Dipole_Debye	4.69949
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.776
PM7_LUMO_Energy_ev	-1.375
PM7_COSMO_Area_square_ang	339.06
PM7_COSMO_Volue_cubic_ang	409.57
PM7_Electron_Affinity_ev	1.375
PM7_Ionization_Energy_ev	9.776
PM7_Energy_Gap_ev	8.401
PM7_Global_Hardness_ev	4.2005
PM7_Global_Softness_ev	0.23806689679800025
PM7_Chemical_Potential_ev	-5.5755
PM7_Electronigativity_ev	5.5755
PM7_Back_Donation_Energy_ev	-1.050125
PM7_Electrophilicity_ev	3.7002976133793597
OPENEYE_Name	(4~{a}~{S},10~{a}~{S})-10~{a}-methylspiro[2,4~{a},5,6,9,10-hexahydrobenzo[f]chromene-3,2'-indane]-1',3',8-trione
SMILES	c1ccc2c(c1)C(=O)C3(C2=O)CC=C4C(O3)CCC5=CC(=O)CCC54C
Canonical_SMILES	O=C1CC[C@]2(C(=C1)CC[C@H]1C2=CCC2(O1)C(=O)c1c(C2=O)cccc1)C
InChI	1/C22H20O4/c1-21-10-8-14(23)12-13(21)6-7-18-17(21)9-11-22(26-18)19(24)15-4-2-3-5-16(15)20(22)25/h2-5,9,12,18H,6-8,10-11H2,1H3
InChI_3D	1S/C22H20O4/c1-21-10-8-14(23)12-13(21)6-7-18-17(21)9-11-22(26-18)19(24)15-4-2-3-5-16(15)20(22)25/h2-5,9,12,18H,6-8,10-11H2,1H3/t18-,21-/m0/s1
AuxInfo	1/0/N:22,1,2,3,4,15,17,16,8,18,14,7,11,13,5,6,12,19,9,10,21,20,25,23,24,26/E:(2,3)(4,5)(15,16)(19,20)(24,25)/rA:46cCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s5;s6;d7;d8;s7;s8;s11;s13;s15;s16;s12s17;s9s10s14;s11s12s18;s21;d9;d10;d13;s19s20;s1;s2;s3;s4;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s22;s22;s22;/rC:;-.5,-.866,0;1,0,0;0,-1.7321,0;1.5,-.866,0;1,-1.7321,0;6.9128,-3.5685,0;3.4487,-3.5685,0;2.4781,-1.0739,0;1.6691,-2.4752,0;6.0468,-3.0685,0;4.3147,-3.0685,0;6.9128,-4.5685,0;2.5827,-3.0685,0;6.0468,-2.0685,0;6.0468,-5.0685,0;5.1808,-1.5685,0;5.1807,-4.5685,0;4.3147,-2.0685,0;2.5827,-2.0685,0;5.1808,-3.5685,0;5.1808,-2.5685,0;3.2213,-.4048,0;1.4612,-3.4533,0;7.7788,-5.0685,0;3.4487,-1.5685,0;-.25,.433,0;-1,-.866,0;1.25,.433,0;-.25,-2.1651,0;7.3458,-3.3185,0;3.4487,-4.0685,0;2.4117,-3.5383,0;2.0903,-2.9816,0;6.2178,-1.5986,0;6.5392,-2.1553,0;6.3682,-5.4515,0;5.7254,-5.4515,0;4.8594,-1.1854,0;5.5021,-1.1854,0;5.0097,-5.0383,0;4.6883,-4.4816,0;3.8817,-2.3185,0;5.6808,-2.5685,0;4.6808,-2.5685,0;5.1808,-2.0685,0;
Duplicates	CHEMBL109407
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109407.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109407.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109407.sdf