CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110796_s0 (11684)

Formula C₂₅H₂₆O₈

MW 454.48

InChIKey FTCPNXKMLMLOQI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 61

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 8

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 4.38

logP 4.1208

PSA 101.27

MR 121.93

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -270.1218

PM7_Total_Energy_ev -5783.35803

PM7_Electronic_Energy_ev -46572.24359

PM7_Dipole_Debye 2.98614

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.779

PM7_LUMO_Energy_ev -0.609

PM7_COSMO_Area_square_ang 482.79

PM7_COSMO_Volue_cubic_ang 533.64

PM7_Electron_Affinity_ev 0.609

PM7_Ionization_Energy_ev 8.779

PM7_Energy_Gap_ev 8.17

PM7_Global_Hardness_ev 4.085

PM7_Global_Softness_ev 0.24479804161566707

PM7_Chemical_Potential_ev -4.694

PM7_Electronigativity_ev 4.694

PM7_Back_Donation_Energy_ev -1.02125

PM7_Electrophilicity_ev 2.69689547123623

OPENEYE_Name ethyl (2~{R})-2-[4-[7-[(1~{R})-2-ethoxy-1-methyl-2-oxo-ethoxy]-4-oxo-chromen-3-yl]phenoxy]propanoate

SMILES c1cc(ccc1c2coc3cc(ccc3c2=O)OC(C(=O)OCC)C)OC(C(=O)OCC)C

Canonical_SMILES CCOC(=O)[C@H](Oc1ccc(cc1)c1coc2c(c1=O)ccc(c2)O[C@@H](C(=O)OCC)C)C

InChI 1/C25H26O8/c1-5-29-24(27)15(3)32-18-9-7-17(8-10-18)21-14-31-22-13-19(11-12-20(22)23(21)26)33-16(4)25(28)30-6-2/h7-16H,5-6H2,1-4H3

InChI_3D 1S/C25H26O8/c1-5-29-24(27)15(3)32-18-9-7-17(8-10-18)21-14-31-22-13-19(11-12-20(22)23(21)26)33-16(4)25(28)30-6-2/h7-16H,5-6H2,1-4H3/t15-,16-/m1/s1

AuxInfo 1/0/N:18,19,20,21,22,23,1,2,4,5,6,3,7,13,24,25,8,11,12,9,14,10,15,16,17,26,27,28,32,33,29,30,31/E:(7,8)(9,10)/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3;s7d9;s4d5;s6d7;;s8d13;s9s14;;;;;;;s18;s19;s16s20;s17s21;d15;d16;d17;s10s13;s11s24;s12s25;s16s22;s17s23;s1;s2;s3;s4;s5;s6;s7;s13;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s25;/rC:5.2067,-.0057,0;4.3352,-1.5059,0;.868,-.4978,0;6.0759,-.5106,0;5.2044,-2.0109,0;;.868,1.5138,0;4.3408,-.5059,0;1.736,-.0012,0;1.7374,1.0057,0;6.0791,-1.5158,0;0,1.0057,0;3.4774,1.0034,0;3.4761,-.0036,0;2.6026,-.5032,0;8.9574,-2.7645,0;-1.5242,3.8761,0;10.962,-1.0378,0;1.0754,3.3839,0;7.962,-1.0298,0;-2.5212,2.8732,0;10.4597,-1.9025,0;.2079,3.8813,0;8.4597,-1.8971,0;-1.5212,2.8761,0;2.5999,-1.5032,0;8.4551,-3.6292,0;-2.3917,4.3735,0;2.6052,1.5109,0;7.5923,-2.3948,0;-1.5182,1.8762,0;9.9574,-2.7672,0;-.6596,4.3787,0;5.2073,.4943,0;3.9012,-1.7541,0;.8677,-.9978,0;6.5088,-.2605,0;5.2016,-2.5108,0;-.4327,-.2506,0;.8678,2.0138,0;3.911,1.2524,0;11.3944,-1.289,0;10.5297,-.7866,0;11.2132,-.6055,0;1.3241,3.8177,0;.8267,2.9502,0;1.5092,3.1352,0;7.5283,-1.2786,0;8.3957,-.7809,0;7.7132,-.5961,0;-2.5227,3.3732,0;-2.5197,2.3732,0;-3.0212,2.8717,0;10.0274,-1.6513,0;10.892,-2.1536,0;-.0408,3.4476,0;.4566,4.3151,0;8.8934,-1.6483,0;-1.0212,2.8776,0;

Duplicates CHEMBL110796_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110796_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110796_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110796_s0.sdf

Formula	C₂₅H₂₆O₈
MW	454.48
InChIKey	FTCPNXKMLMLOQI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	61
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	8
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	4.38
logP	4.1208
PSA	101.27
MR	121.93
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-270.1218
PM7_Total_Energy_ev	-5783.35803
PM7_Electronic_Energy_ev	-46572.24359
PM7_Dipole_Debye	2.98614
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.779
PM7_LUMO_Energy_ev	-0.609
PM7_COSMO_Area_square_ang	482.79
PM7_COSMO_Volue_cubic_ang	533.64
PM7_Electron_Affinity_ev	0.609
PM7_Ionization_Energy_ev	8.779
PM7_Energy_Gap_ev	8.17
PM7_Global_Hardness_ev	4.085
PM7_Global_Softness_ev	0.24479804161566707
PM7_Chemical_Potential_ev	-4.694
PM7_Electronigativity_ev	4.694
PM7_Back_Donation_Energy_ev	-1.02125
PM7_Electrophilicity_ev	2.69689547123623
OPENEYE_Name	ethyl (2~{R})-2-[4-[7-[(1~{R})-2-ethoxy-1-methyl-2-oxo-ethoxy]-4-oxo-chromen-3-yl]phenoxy]propanoate
SMILES	c1cc(ccc1c2coc3cc(ccc3c2=O)OC(C(=O)OCC)C)OC(C(=O)OCC)C
Canonical_SMILES	CCOC(=O)[C@H](Oc1ccc(cc1)c1coc2c(c1=O)ccc(c2)O[C@@H](C(=O)OCC)C)C
InChI	1/C25H26O8/c1-5-29-24(27)15(3)32-18-9-7-17(8-10-18)21-14-31-22-13-19(11-12-20(22)23(21)26)33-16(4)25(28)30-6-2/h7-16H,5-6H2,1-4H3
InChI_3D	1S/C25H26O8/c1-5-29-24(27)15(3)32-18-9-7-17(8-10-18)21-14-31-22-13-19(11-12-20(22)23(21)26)33-16(4)25(28)30-6-2/h7-16H,5-6H2,1-4H3/t15-,16-/m1/s1
AuxInfo	1/0/N:18,19,20,21,22,23,1,2,4,5,6,3,7,13,24,25,8,11,12,9,14,10,15,16,17,26,27,28,32,33,29,30,31/E:(7,8)(9,10)/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3;s7d9;s4d5;s6d7;;s8d13;s9s14;;;;;;;s18;s19;s16s20;s17s21;d15;d16;d17;s10s13;s11s24;s12s25;s16s22;s17s23;s1;s2;s3;s4;s5;s6;s7;s13;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s25;/rC:5.2067,-.0057,0;4.3352,-1.5059,0;.868,-.4978,0;6.0759,-.5106,0;5.2044,-2.0109,0;;.868,1.5138,0;4.3408,-.5059,0;1.736,-.0012,0;1.7374,1.0057,0;6.0791,-1.5158,0;0,1.0057,0;3.4774,1.0034,0;3.4761,-.0036,0;2.6026,-.5032,0;8.9574,-2.7645,0;-1.5242,3.8761,0;10.962,-1.0378,0;1.0754,3.3839,0;7.962,-1.0298,0;-2.5212,2.8732,0;10.4597,-1.9025,0;.2079,3.8813,0;8.4597,-1.8971,0;-1.5212,2.8761,0;2.5999,-1.5032,0;8.4551,-3.6292,0;-2.3917,4.3735,0;2.6052,1.5109,0;7.5923,-2.3948,0;-1.5182,1.8762,0;9.9574,-2.7672,0;-.6596,4.3787,0;5.2073,.4943,0;3.9012,-1.7541,0;.8677,-.9978,0;6.5088,-.2605,0;5.2016,-2.5108,0;-.4327,-.2506,0;.8678,2.0138,0;3.911,1.2524,0;11.3944,-1.289,0;10.5297,-.7866,0;11.2132,-.6055,0;1.3241,3.8177,0;.8267,2.9502,0;1.5092,3.1352,0;7.5283,-1.2786,0;8.3957,-.7809,0;7.7132,-.5961,0;-2.5227,3.3732,0;-2.5197,2.3732,0;-3.0212,2.8717,0;10.0274,-1.6513,0;10.892,-2.1536,0;-.0408,3.4476,0;.4566,4.3151,0;8.8934,-1.6483,0;-1.0212,2.8776,0;
Duplicates	CHEMBL110796_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110796_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110796_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110796_s0.sdf