CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186361_s0 (100898)

Formula C₂₄H₂₂O₆

MW 406.43

InChIKey SOTVFRMCFNVQAO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.62

logP 4.1609

PSA 96.97

MR 115.034

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -178.42736

PM7_Total_Energy_ev -5015.7154

PM7_Electronic_Energy_ev -43282.98463

PM7_Dipole_Debye 6.73826

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.991

PM7_LUMO_Energy_ev -0.815

PM7_COSMO_Area_square_ang 394.27

PM7_COSMO_Volue_cubic_ang 475.3

PM7_Electron_Affinity_ev 0.815

PM7_Ionization_Energy_ev 8.991

PM7_Energy_Gap_ev 8.176

PM7_Global_Hardness_ev 4.088

PM7_Global_Softness_ev 0.2446183953033268

PM7_Chemical_Potential_ev -4.903

PM7_Electronigativity_ev 4.903

PM7_Back_Donation_Energy_ev -1.022

PM7_Electrophilicity_ev 2.940240826810176

OPENEYE_Name (8~{R})-5-hydroxy-8-(hydroxymethyl)-8-methyl-6-(2-methylpropanoyl)-4-phenyl-pyrano[2,3-h]chromen-2-one

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

Canonical_SMILES OC[C@@]1(C)C=Cc2c(O1)c(C(=O)C(C)C)c(c1c2oc(=O)cc1c1ccccc1)O

InChI 1/C24H22O6/c1-13(2)20(27)19-21(28)18-16(14-7-5-4-6-8-14)11-17(26)29-22(18)15-9-10-24(3,12-25)30-23(15)19/h4-11,13,25,28H,12H2,1-3H3

InChI_3D 1S/C24H22O6/c1-13(2)20(27)19-21(28)18-16(14-7-5-4-6-8-14)11-17(26)29-22(18)15-9-10-24(3,12-25)30-23(15)19/h4-11,13,25,28H,12H2,1-3H3/t24-/m1/s1

AuxInfo 1/0/N:21,22,20,1,2,3,4,5,13,15,14,23,24,6,7,16,17,8,9,18,12,10,11,19,30,25,26,29,27,28/E:(1,2)(5,6)(7,8)/rA:52cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;d7s8;s7d9;d8s9;s7;;d13;s6s8d14;s14;s9;s15;s19;;;s19;s18s21s22;d17;d18;s10s17;s11s19;s12;s23;s1;s2;s3;s4;s5;s13;s14;s15;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s29;s30;/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;4.5367,3.5923,0;5.5324,2.5881,0;6.3782,-1.1569,0;4.5324,2.5923,0;-.0076,-1.7364,0;3.0361,3.4646,0;1.5058,-.8814,0;4.5383,.8534,0;1.5231,2.6011,0;7.142,-1.8023,0;-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;5.0366,3.5902,0;4.0367,3.5944,0;4.5388,4.0923,0;5.5303,2.0881,0;5.5345,3.0881,0;6.0324,2.586,0;6.7009,-.775,0;6.0555,-1.5388,0;4.5303,2.0923,0;1.7745,3.0333,0;7.6125,-1.6329,0;

Duplicates ChEBI186361_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186361_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186361_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186361_s0.sdf

Formula	C₂₄H₂₂O₆
MW	406.43
InChIKey	SOTVFRMCFNVQAO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.62
logP	4.1609
PSA	96.97
MR	115.034
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-178.42736
PM7_Total_Energy_ev	-5015.7154
PM7_Electronic_Energy_ev	-43282.98463
PM7_Dipole_Debye	6.73826
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.991
PM7_LUMO_Energy_ev	-0.815
PM7_COSMO_Area_square_ang	394.27
PM7_COSMO_Volue_cubic_ang	475.3
PM7_Electron_Affinity_ev	0.815
PM7_Ionization_Energy_ev	8.991
PM7_Energy_Gap_ev	8.176
PM7_Global_Hardness_ev	4.088
PM7_Global_Softness_ev	0.2446183953033268
PM7_Chemical_Potential_ev	-4.903
PM7_Electronigativity_ev	4.903
PM7_Back_Donation_Energy_ev	-1.022
PM7_Electrophilicity_ev	2.940240826810176
OPENEYE_Name	(8~{R})-5-hydroxy-8-(hydroxymethyl)-8-methyl-6-(2-methylpropanoyl)-4-phenyl-pyrano[2,3-h]chromen-2-one
SMILES	c1ccc(cc1)c2c3c(c4c(c(c3O)C(=O)C(C)C)OC(C=C4)(C)CO)oc(=O)c2
Canonical_SMILES	OC[C@@]1(C)C=Cc2c(O1)c(C(=O)C(C)C)c(c1c2oc(=O)cc1c1ccccc1)O
InChI	1/C24H22O6/c1-13(2)20(27)19-21(28)18-16(14-7-5-4-6-8-14)11-17(26)29-22(18)15-9-10-24(3,12-25)30-23(15)19/h4-11,13,25,28H,12H2,1-3H3
InChI_3D	1S/C24H22O6/c1-13(2)20(27)19-21(28)18-16(14-7-5-4-6-8-14)11-17(26)29-22(18)15-9-10-24(3,12-25)30-23(15)19/h4-11,13,25,28H,12H2,1-3H3/t24-/m1/s1
AuxInfo	1/0/N:21,22,20,1,2,3,4,5,13,15,14,23,24,6,7,16,17,8,9,18,12,10,11,19,30,25,26,29,27,28/E:(1,2)(5,6)(7,8)/rA:52cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;d7s8;s7d9;d8s9;s7;;d13;s6s8d14;s14;s9;s15;s19;;;s19;s18s21s22;d17;d18;s10s17;s11s19;s12;s23;s1;s2;s3;s4;s5;s13;s14;s15;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s29;s30;/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;4.5367,3.5923,0;5.5324,2.5881,0;6.3782,-1.1569,0;4.5324,2.5923,0;-.0076,-1.7364,0;3.0361,3.4646,0;1.5058,-.8814,0;4.5383,.8534,0;1.5231,2.6011,0;7.142,-1.8023,0;-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;5.0366,3.5902,0;4.0367,3.5944,0;4.5388,4.0923,0;5.5303,2.0881,0;5.5345,3.0881,0;6.0324,2.586,0;6.7009,-.775,0;6.0555,-1.5388,0;4.5303,2.0923,0;1.7745,3.0333,0;7.6125,-1.6329,0;
Duplicates	ChEBI186361_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186361_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186361_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186361_s0.sdf