CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186241 (100787)

Formula C₂₂H₂₀O₅

MW 364.4

InChIKey IMHUWBJRQHCKTE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.98

logP 4.6614

PSA 57.9

MR 105.025

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -111.09226

PM7_Total_Energy_ev -4446.67012

PM7_Electronic_Energy_ev -35849.53998

PM7_Dipole_Debye 4.58842

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.815

PM7_LUMO_Energy_ev -0.733

PM7_COSMO_Area_square_ang 371.43

PM7_COSMO_Volue_cubic_ang 423.96

PM7_Electron_Affinity_ev 0.733

PM7_Ionization_Energy_ev 8.815

PM7_Energy_Gap_ev 8.082

PM7_Global_Hardness_ev 4.041

PM7_Global_Softness_ev 0.24746349913387775

PM7_Chemical_Potential_ev -4.774

PM7_Electronigativity_ev 4.774

PM7_Back_Donation_Energy_ev -1.01025

PM7_Electrophilicity_ev 2.819979707993071

OPENEYE_Name 3,5-dimethoxy-8,8-dimethyl-2-phenyl-pyrano[2,3-h]chromen-4-one

SMILES c1ccc(cc1)c2c(c(=O)c3c(o2)c4c(cc3OC)OC(C=C4)(C)C)OC

Canonical_SMILES COc1c(oc2c(c1=O)c(OC)cc1c2C=CC(O1)(C)C)c1ccccc1

InChI 1/C22H20O5/c1-22(2)11-10-14-15(27-22)12-16(24-3)17-18(23)21(25-4)19(26-20(14)17)13-8-6-5-7-9-13/h5-12H,1-4H3

InChI_3D 1S/C22H20O5/c1-22(2)11-10-14-15(27-22)12-16(24-3)17-18(23)21(25-4)19(26-20(14)17)13-8-6-5-7-9-13/h5-12H,1-4H3

AuxInfo 1/0/N:19,20,21,22,1,2,3,4,5,13,14,6,7,8,10,12,9,16,15,11,17,18,23,26,27,24,25/E:(1,2)(6,7)(8,9)/rA:47nCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;;;d6s8;d8s9;s6d9;s8;d13;s7;s9;d15s16;s14;s18;s18;;;d16;s11s15;s10s18;s12s21;s17s22;s1;s2;s3;s4;s5;s6;s13;s14;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:-1.0241,-3.4709,0;-1.521,-2.603,0;-.0241,-3.4803,0;-1.0127,-1.7358,0;.4841,-2.6131,0;3.0288,1.7326,0;-.0076,-1.7364,0;3.0202,-.024,0;1.5098,.8605,0;3.5288,.8513,0;2.0078,-.0133,0;2.0203,1.7335,0;3.5212,-.8973,0;4.5328,-.9029,0;.4981,-.8737,0;.5098,.866,0;;5.0414,-.0275,0;5.81,.6122,0;6.3782,-1.1569,0;1.653,4.1163,0;-1.4939,.8764,0;.0159,1.7355,0;1.5058,-.8814,0;4.5383,.8534,0;1.1502,3.2519,0;-1,.007,0;-1.277,-3.9022,0;-2.021,-2.6005,0;.2224,-3.9153,0;-1.2611,-1.3019,0;.9841,-2.6179,0;3.2806,2.1646,0;3.2694,-1.3293,0;4.781,-1.3369,0;6.1299,.2279,0;6.1943,.932,0;5.4902,.9965,0;6.7009,-.775,0;6.0555,-1.5388,0;6.7601,-1.4796,0;2.0852,3.8649,0;1.9044,4.5485,0;1.2208,4.3677,0;-1.9287,.6295,0;-1.0592,1.1234,0;-1.7409,1.3112,0;

Duplicates ChEBI186241

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186241.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186241.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186241.sdf

Formula	C₂₂H₂₀O₅
MW	364.4
InChIKey	IMHUWBJRQHCKTE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.98
logP	4.6614
PSA	57.9
MR	105.025
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-111.09226
PM7_Total_Energy_ev	-4446.67012
PM7_Electronic_Energy_ev	-35849.53998
PM7_Dipole_Debye	4.58842
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.815
PM7_LUMO_Energy_ev	-0.733
PM7_COSMO_Area_square_ang	371.43
PM7_COSMO_Volue_cubic_ang	423.96
PM7_Electron_Affinity_ev	0.733
PM7_Ionization_Energy_ev	8.815
PM7_Energy_Gap_ev	8.082
PM7_Global_Hardness_ev	4.041
PM7_Global_Softness_ev	0.24746349913387775
PM7_Chemical_Potential_ev	-4.774
PM7_Electronigativity_ev	4.774
PM7_Back_Donation_Energy_ev	-1.01025
PM7_Electrophilicity_ev	2.819979707993071
OPENEYE_Name	3,5-dimethoxy-8,8-dimethyl-2-phenyl-pyrano[2,3-h]chromen-4-one
SMILES	c1ccc(cc1)c2c(c(=O)c3c(o2)c4c(cc3OC)OC(C=C4)(C)C)OC
Canonical_SMILES	COc1c(oc2c(c1=O)c(OC)cc1c2C=CC(O1)(C)C)c1ccccc1
InChI	1/C22H20O5/c1-22(2)11-10-14-15(27-22)12-16(24-3)17-18(23)21(25-4)19(26-20(14)17)13-8-6-5-7-9-13/h5-12H,1-4H3
InChI_3D	1S/C22H20O5/c1-22(2)11-10-14-15(27-22)12-16(24-3)17-18(23)21(25-4)19(26-20(14)17)13-8-6-5-7-9-13/h5-12H,1-4H3
AuxInfo	1/0/N:19,20,21,22,1,2,3,4,5,13,14,6,7,8,10,12,9,16,15,11,17,18,23,26,27,24,25/E:(1,2)(6,7)(8,9)/rA:47nCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;;;d6s8;d8s9;s6d9;s8;d13;s7;s9;d15s16;s14;s18;s18;;;d16;s11s15;s10s18;s12s21;s17s22;s1;s2;s3;s4;s5;s6;s13;s14;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:-1.0241,-3.4709,0;-1.521,-2.603,0;-.0241,-3.4803,0;-1.0127,-1.7358,0;.4841,-2.6131,0;3.0288,1.7326,0;-.0076,-1.7364,0;3.0202,-.024,0;1.5098,.8605,0;3.5288,.8513,0;2.0078,-.0133,0;2.0203,1.7335,0;3.5212,-.8973,0;4.5328,-.9029,0;.4981,-.8737,0;.5098,.866,0;;5.0414,-.0275,0;5.81,.6122,0;6.3782,-1.1569,0;1.653,4.1163,0;-1.4939,.8764,0;.0159,1.7355,0;1.5058,-.8814,0;4.5383,.8534,0;1.1502,3.2519,0;-1,.007,0;-1.277,-3.9022,0;-2.021,-2.6005,0;.2224,-3.9153,0;-1.2611,-1.3019,0;.9841,-2.6179,0;3.2806,2.1646,0;3.2694,-1.3293,0;4.781,-1.3369,0;6.1299,.2279,0;6.1943,.932,0;5.4902,.9965,0;6.7009,-.775,0;6.0555,-1.5388,0;6.7601,-1.4796,0;2.0852,3.8649,0;1.9044,4.5485,0;1.2208,4.3677,0;-1.9287,.6295,0;-1.0592,1.1234,0;-1.7409,1.3112,0;
Duplicates	ChEBI186241
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186241.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186241.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186241.sdf