CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186404 (100940)

Formula C₂₄H₂₂O₅

MW 390.43

InChIKey HTYHJXFUSAYYEQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.87

logP 5.3326

PSA 76.74

MR 113.873

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -147.03135

PM7_Total_Energy_ev -4720.89219

PM7_Electronic_Energy_ev -39937.70642

PM7_Dipole_Debye 5.24623

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.098

PM7_LUMO_Energy_ev -0.914

PM7_COSMO_Area_square_ang 391.88

PM7_COSMO_Volue_cubic_ang 460.41

PM7_Electron_Affinity_ev 0.914

PM7_Ionization_Energy_ev 9.098

PM7_Energy_Gap_ev 8.184

PM7_Global_Hardness_ev 4.092

PM7_Global_Softness_ev 0.24437927663734116

PM7_Chemical_Potential_ev -5.006

PM7_Electronigativity_ev 5.006

PM7_Back_Donation_Energy_ev -1.023

PM7_Electrophilicity_ev 3.062076735092864

OPENEYE_Name 6-butanoyl-5-hydroxy-8,8-dimethyl-4-phenyl-pyrano[2,3-h]chromen-2-one

SMILES c1ccc(cc1)c2c3c(c4c(c(c3O)C(=O)CCC)OC(C=C4)(C)C)oc(=O)c2

Canonical_SMILES CCCC(=O)c1c(O)c2c(cc(=O)oc2c2c1OC(C)(C)C=C2)c1ccccc1

InChI 1/C24H22O5/c1-4-8-17(25)20-21(27)19-16(14-9-6-5-7-10-14)13-18(26)28-22(19)15-11-12-24(2,3)29-23(15)20/h5-7,9-13,27H,4,8H2,1-3H3

InChI_3D 1S/C24H22O5/c1-4-8-17(25)20-21(27)19-16(14-9-6-5-7-10-14)13-18(26)28-22(19)15-11-12-24(2,3)29-23(15)20/h5-7,9-13,27H,4,8H2,1-3H3

AuxInfo 1/0/N:22,20,21,24,1,2,3,23,4,5,13,15,14,6,7,16,18,17,8,9,12,10,11,19,26,25,29,27,28/E:(2,3)(6,7)(9,10)/rA:51nCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;d7s8;s7d9;d8s9;s7;;d13;s6s8d14;s14;s9;s15;s19;s19;;s18;s22s23;d17;d18;s10s17;s11s19;s12;s1;s2;s3;s4;s5;s13;s14;s15;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s29;/rC:-1.3476,4.1356,0;-.3476,4.1316,0;-1.8562,3.2746,0;.1489,3.2576,0;-1.3597,2.4006,0;-.3546,2.3876,0;3.0202,-.024,0;1.5098,.8605,0;3.0288,1.7326,0;2.0078,-.0133,0;3.5288,.8513,0;2.0203,1.7335,0;3.5212,-.8973,0;;4.5328,-.9029,0;.5098,.866,0;.4981,-.8737,0;3.5324,2.5965,0;5.0414,-.0275,0;5.81,.6122,0;6.3782,-1.1569,0;6.5324,2.5839,0;4.5324,2.5923,0;5.5324,2.5881,0;-.0076,-1.7364,0;3.0361,3.4646,0;1.5058,-.8814,0;4.5383,.8534,0;1.5231,2.6011,0;-1.5946,4.5704,0;-.0952,4.5632,0;-2.3562,3.2788,0;.6489,3.2555,0;-1.614,1.9701,0;3.2694,-1.3293,0;-.5,.0035,0;4.781,-1.3369,0;5.4902,.9965,0;6.1299,.2279,0;6.1943,.932,0;6.7009,-.775,0;6.0555,-1.5388,0;6.7601,-1.4796,0;6.5303,2.0839,0;6.5345,3.0839,0;7.0324,2.5818,0;4.5303,2.0923,0;4.5345,3.0923,0;5.5345,3.0881,0;5.5303,2.0881,0;1.7745,3.0333,0;

Duplicates ChEBI186404

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186404.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186404.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186404.sdf

Formula	C₂₄H₂₂O₅
MW	390.43
InChIKey	HTYHJXFUSAYYEQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.87
logP	5.3326
PSA	76.74
MR	113.873
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-147.03135
PM7_Total_Energy_ev	-4720.89219
PM7_Electronic_Energy_ev	-39937.70642
PM7_Dipole_Debye	5.24623
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.098
PM7_LUMO_Energy_ev	-0.914
PM7_COSMO_Area_square_ang	391.88
PM7_COSMO_Volue_cubic_ang	460.41
PM7_Electron_Affinity_ev	0.914
PM7_Ionization_Energy_ev	9.098
PM7_Energy_Gap_ev	8.184
PM7_Global_Hardness_ev	4.092
PM7_Global_Softness_ev	0.24437927663734116
PM7_Chemical_Potential_ev	-5.006
PM7_Electronigativity_ev	5.006
PM7_Back_Donation_Energy_ev	-1.023
PM7_Electrophilicity_ev	3.062076735092864
OPENEYE_Name	6-butanoyl-5-hydroxy-8,8-dimethyl-4-phenyl-pyrano[2,3-h]chromen-2-one
SMILES	c1ccc(cc1)c2c3c(c4c(c(c3O)C(=O)CCC)OC(C=C4)(C)C)oc(=O)c2
Canonical_SMILES	CCCC(=O)c1c(O)c2c(cc(=O)oc2c2c1OC(C)(C)C=C2)c1ccccc1
InChI	1/C24H22O5/c1-4-8-17(25)20-21(27)19-16(14-9-6-5-7-10-14)13-18(26)28-22(19)15-11-12-24(2,3)29-23(15)20/h5-7,9-13,27H,4,8H2,1-3H3
InChI_3D	1S/C24H22O5/c1-4-8-17(25)20-21(27)19-16(14-9-6-5-7-10-14)13-18(26)28-22(19)15-11-12-24(2,3)29-23(15)20/h5-7,9-13,27H,4,8H2,1-3H3
AuxInfo	1/0/N:22,20,21,24,1,2,3,23,4,5,13,15,14,6,7,16,18,17,8,9,12,10,11,19,26,25,29,27,28/E:(2,3)(6,7)(9,10)/rA:51nCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;d7s8;s7d9;d8s9;s7;;d13;s6s8d14;s14;s9;s15;s19;s19;;s18;s22s23;d17;d18;s10s17;s11s19;s12;s1;s2;s3;s4;s5;s13;s14;s15;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s29;/rC:-1.3476,4.1356,0;-.3476,4.1316,0;-1.8562,3.2746,0;.1489,3.2576,0;-1.3597,2.4006,0;-.3546,2.3876,0;3.0202,-.024,0;1.5098,.8605,0;3.0288,1.7326,0;2.0078,-.0133,0;3.5288,.8513,0;2.0203,1.7335,0;3.5212,-.8973,0;;4.5328,-.9029,0;.5098,.866,0;.4981,-.8737,0;3.5324,2.5965,0;5.0414,-.0275,0;5.81,.6122,0;6.3782,-1.1569,0;6.5324,2.5839,0;4.5324,2.5923,0;5.5324,2.5881,0;-.0076,-1.7364,0;3.0361,3.4646,0;1.5058,-.8814,0;4.5383,.8534,0;1.5231,2.6011,0;-1.5946,4.5704,0;-.0952,4.5632,0;-2.3562,3.2788,0;.6489,3.2555,0;-1.614,1.9701,0;3.2694,-1.3293,0;-.5,.0035,0;4.781,-1.3369,0;5.4902,.9965,0;6.1299,.2279,0;6.1943,.932,0;6.7009,-.775,0;6.0555,-1.5388,0;6.7601,-1.4796,0;6.5303,2.0839,0;6.5345,3.0839,0;7.0324,2.5818,0;4.5303,2.0923,0;4.5345,3.0923,0;5.5345,3.0881,0;5.5303,2.0881,0;1.7745,3.0333,0;
Duplicates	ChEBI186404
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186404.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186404.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186404.sdf