CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191784 (105537)

Formula C₂₃H₂₆O₈

MW 430.45

InChIKey BFDODNWEBMWJIS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 60

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 8

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.29

logP 3.0241

PSA 81.68

MR 111.132

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -251.22405

PM7_Total_Energy_ev -5535.95212

PM7_Electronic_Energy_ev -50907.50355

PM7_Dipole_Debye 4.2497

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.772

PM7_LUMO_Energy_ev -0.079

PM7_COSMO_Area_square_ang 373.8

PM7_COSMO_Volue_cubic_ang 514.8

PM7_Electron_Affinity_ev 0.079

PM7_Ionization_Energy_ev 8.772

PM7_Energy_Gap_ev 8.693

PM7_Global_Hardness_ev 4.3465

PM7_Global_Softness_ev 0.2300701714022777

PM7_Chemical_Potential_ev -4.4255

PM7_Electronigativity_ev 4.4255

PM7_Back_Donation_Energy_ev -1.086625

PM7_Electrophilicity_ev 2.252967933969861

OPENEYE_Name (3~{R},4~{R})-3-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]tetrahydrofuran-2-one

SMILES c1c(cc(c2c1OCO2)OC)CC3C(=O)OCC3Cc4cc(c(c(c4)OC)OC)OC

Canonical_SMILES COc1cc(C[C@H]2COC(=O)[C@@H]2Cc2cc(OC)c3c(c2)OCO3)cc(c1OC)OC

InChI 1/C23H26O8/c1-25-17-7-13(8-18(26-2)21(17)28-4)5-15-11-29-23(24)16(15)6-14-9-19(27-3)22-20(10-14)30-12-31-22/h7-10,15-16H,5-6,11-12H2,1-4H3

InChI_3D 1S/C23H26O8/c1-25-17-7-13(8-18(26-2)21(17)28-4)5-15-11-29-23(24)16(15)6-14-9-19(27-3)22-20(10-14)30-12-31-22/h7-10,15-16H,5-6,11-12H2,1-4H3/t15-,16+/m0/s1

AuxInfo 1/0/N:19,20,18,21,23,22,3,4,2,1,14,15,6,5,17,16,10,11,9,7,12,8,13,24,29,30,28,31,27,25,26/E:(1,2)(7,8)(17,18)(25,26)/rA:57cCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1s2;d3s4;s1;d7;d2s8;s3;d4;d10s11;;;;s13;s14s16;;;;;s5s16;s6s17;d13;s7s15;s8s15;s13s14;s9s18;s10s19;s11s20;s12s21;s1;s2;s3;s4;s14;s14;s15;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;/rC:.868,-1.5037,0;;1.765,-5.2166,0;.6068,-6.5085,0;0,-1.0058,0;.8155,-5.5305,0;1.736,-1.0071,0;1.736,0,0;.868,.5079,0;2.5134,-5.8877,0;1.3552,-7.1795,0;2.3123,-6.8725,0;-3.3297,-2.6961,0;-2.3769,-4.0061,0;3.2858,-.5036,0;-2.3796,-2.3841,0;-1.7905,-3.1941,0;1.734,2.0079,0;3.6658,-4.5946,0;1.8891,-8.8272,0;4.0073,-7.229,0;-.8653,-1.507,0;-.4875,-4.3623,0;-4.1387,-2.1084,0;2.6938,-1.3184,0;2.6938,.311,0;-3.3326,-3.6965,0;.868,1.5079,0;3.4629,-5.5738,0;1.1465,-8.1575,0;3.0569,-7.54,0;.8677,-2.0037,0;-.4337,.2487,0;1.8672,-4.7272,0;.1314,-6.6633,0;-2.5795,-4.4632,0;-1.9433,-4.2551,0;3.6573,-.169,0;3.6574,-.8382,0;-2.584,-1.9278,0;-1.4194,-2.859,0;1.984,1.5749,0;1.484,2.4409,0;2.167,2.2579,0;3.1762,-4.4931,0;4.1554,-4.6961,0;3.7673,-4.105,0;2.224,-8.4559,0;2.2604,-9.1621,0;1.5543,-9.1985,0;3.8518,-6.7538,0;4.1628,-7.7042,0;4.4825,-7.0734,0;-.6147,-1.9397,0;-1.1159,-1.0744,0;-.8213,-4.7345,0;-.1538,-3.99,0;

Duplicates ChEBI191784

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191784.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191784.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191784.sdf

Formula	C₂₃H₂₆O₈
MW	430.45
InChIKey	BFDODNWEBMWJIS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	60
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	8
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.29
logP	3.0241
PSA	81.68
MR	111.132
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-251.22405
PM7_Total_Energy_ev	-5535.95212
PM7_Electronic_Energy_ev	-50907.50355
PM7_Dipole_Debye	4.2497
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.772
PM7_LUMO_Energy_ev	-0.079
PM7_COSMO_Area_square_ang	373.8
PM7_COSMO_Volue_cubic_ang	514.8
PM7_Electron_Affinity_ev	0.079
PM7_Ionization_Energy_ev	8.772
PM7_Energy_Gap_ev	8.693
PM7_Global_Hardness_ev	4.3465
PM7_Global_Softness_ev	0.2300701714022777
PM7_Chemical_Potential_ev	-4.4255
PM7_Electronigativity_ev	4.4255
PM7_Back_Donation_Energy_ev	-1.086625
PM7_Electrophilicity_ev	2.252967933969861
OPENEYE_Name	(3~{R},4~{R})-3-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]tetrahydrofuran-2-one
SMILES	c1c(cc(c2c1OCO2)OC)CC3C(=O)OCC3Cc4cc(c(c(c4)OC)OC)OC
Canonical_SMILES	COc1cc(C[C@H]2COC(=O)[C@@H]2Cc2cc(OC)c3c(c2)OCO3)cc(c1OC)OC
InChI	1/C23H26O8/c1-25-17-7-13(8-18(26-2)21(17)28-4)5-15-11-29-23(24)16(15)6-14-9-19(27-3)22-20(10-14)30-12-31-22/h7-10,15-16H,5-6,11-12H2,1-4H3
InChI_3D	1S/C23H26O8/c1-25-17-7-13(8-18(26-2)21(17)28-4)5-15-11-29-23(24)16(15)6-14-9-19(27-3)22-20(10-14)30-12-31-22/h7-10,15-16H,5-6,11-12H2,1-4H3/t15-,16+/m0/s1
AuxInfo	1/0/N:19,20,18,21,23,22,3,4,2,1,14,15,6,5,17,16,10,11,9,7,12,8,13,24,29,30,28,31,27,25,26/E:(1,2)(7,8)(17,18)(25,26)/rA:57cCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1s2;d3s4;s1;d7;d2s8;s3;d4;d10s11;;;;s13;s14s16;;;;;s5s16;s6s17;d13;s7s15;s8s15;s13s14;s9s18;s10s19;s11s20;s12s21;s1;s2;s3;s4;s14;s14;s15;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;/rC:.868,-1.5037,0;;1.765,-5.2166,0;.6068,-6.5085,0;0,-1.0058,0;.8155,-5.5305,0;1.736,-1.0071,0;1.736,0,0;.868,.5079,0;2.5134,-5.8877,0;1.3552,-7.1795,0;2.3123,-6.8725,0;-3.3297,-2.6961,0;-2.3769,-4.0061,0;3.2858,-.5036,0;-2.3796,-2.3841,0;-1.7905,-3.1941,0;1.734,2.0079,0;3.6658,-4.5946,0;1.8891,-8.8272,0;4.0073,-7.229,0;-.8653,-1.507,0;-.4875,-4.3623,0;-4.1387,-2.1084,0;2.6938,-1.3184,0;2.6938,.311,0;-3.3326,-3.6965,0;.868,1.5079,0;3.4629,-5.5738,0;1.1465,-8.1575,0;3.0569,-7.54,0;.8677,-2.0037,0;-.4337,.2487,0;1.8672,-4.7272,0;.1314,-6.6633,0;-2.5795,-4.4632,0;-1.9433,-4.2551,0;3.6573,-.169,0;3.6574,-.8382,0;-2.584,-1.9278,0;-1.4194,-2.859,0;1.984,1.5749,0;1.484,2.4409,0;2.167,2.2579,0;3.1762,-4.4931,0;4.1554,-4.6961,0;3.7673,-4.105,0;2.224,-8.4559,0;2.2604,-9.1621,0;1.5543,-9.1985,0;3.8518,-6.7538,0;4.1628,-7.7042,0;4.4825,-7.0734,0;-.6147,-1.9397,0;-1.1159,-1.0744,0;-.8213,-4.7345,0;-.1538,-3.99,0;
Duplicates	ChEBI191784
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191784.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191784.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191784.sdf