CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111989 (13107)

Formula C₂₄H₂₈O₅

MW 396.48

InChIKey HRSATODJOGYBHM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 59

Rotat_Bonds 13

Unbranched_Chain 11

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.63

logP 5.2674

PSA 79.9

MR 116.053

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -169.28518

PM7_Total_Energy_ev -4802.13658

PM7_Electronic_Energy_ev -35829.24622

PM7_Dipole_Debye 5.06184

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.965

PM7_LUMO_Energy_ev -0.682

PM7_COSMO_Area_square_ang 455.07

PM7_COSMO_Volue_cubic_ang 490.52

PM7_Electron_Affinity_ev 0.682

PM7_Ionization_Energy_ev 8.965

PM7_Energy_Gap_ev 8.283

PM7_Global_Hardness_ev 4.1415

PM7_Global_Softness_ev 0.2414584087890861

PM7_Chemical_Potential_ev -4.8235

PM7_Electronigativity_ev 4.8235

PM7_Back_Donation_Energy_ev -1.035375

PM7_Electrophilicity_ev 2.8089040504648075

OPENEYE_Name 7-(9-hydroxynonoxy)-3-(4-hydroxyphenyl)chromen-4-one

SMILES c1cc(ccc1c2coc3cc(ccc3c2=O)OCCCCCCCCCO)O

Canonical_SMILES OCCCCCCCCCOc1ccc2c(c1)occ(c2=O)c1ccc(cc1)O

InChI 1/C24H28O5/c25-14-6-4-2-1-3-5-7-15-28-20-12-13-21-23(16-20)29-17-22(24(21)27)18-8-10-19(26)11-9-18/h8-13,16-17,25-26H,1-7,14-15H2

InChI_3D 1S/C24H28O5/c25-14-6-4-2-1-3-5-7-15-28-20-12-13-21-23(16-20)29-17-22(24(21)27)18-8-10-19(26)11-9-18/h8-13,16-17,25-26H,1-7,14-15H2

AuxInfo 1/0/N:16,17,18,19,20,21,22,1,2,4,5,6,3,23,24,7,13,8,11,12,9,14,10,15,28,27,25,29,26/E:(8,9)(10,11)/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3;s7d9;s4d5;s6d7;;s8d13;s9s14;;s16;s16;s17;s18;s19;s20;s21;s22;d15;s10s13;s11;s23;s12s24;s1;s2;s3;s4;s5;s6;s7;s13;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s27;s28;/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;-5.1901,-1.0099,0;-6.0547,-1.5125,0;-4.3256,-.5073,0;-6.9192,-2.015,0;-3.4611,-.0047,0;-7.7837,-2.5176,0;-2.5966,.4979,0;-8.6482,-3.0202,0;-1.732,1.0005,0;2.5999,-1.5032,0;2.6052,1.5109,0;6.9438,-2.0181,0;-9.5128,-3.5228,0;-.8675,1.5031,0;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;-5.4414,-.5776,0;-4.9388,-1.4421,0;-5.8034,-1.9447,0;-6.306,-1.0802,0;-4.5769,-.075,0;-4.0743,-.9395,0;-6.6679,-2.4473,0;-7.1705,-1.5828,0;-3.7124,.4276,0;-3.2098,-.4369,0;-7.5324,-2.9499,0;-8.035,-2.0854,0;-2.8479,.9302,0;-2.3453,.0657,0;-8.3969,-3.4525,0;-8.8995,-2.588,0;-1.9833,1.4328,0;-1.4807,.5682,0;7.3775,-1.7692,0;-9.5113,-4.0228,0;

Duplicates CHEMBL111989

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111989.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111989.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111989.sdf

Formula	C₂₄H₂₈O₅
MW	396.48
InChIKey	HRSATODJOGYBHM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	59
Rotat_Bonds	13
Unbranched_Chain	11
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.63
logP	5.2674
PSA	79.9
MR	116.053
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-169.28518
PM7_Total_Energy_ev	-4802.13658
PM7_Electronic_Energy_ev	-35829.24622
PM7_Dipole_Debye	5.06184
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.965
PM7_LUMO_Energy_ev	-0.682
PM7_COSMO_Area_square_ang	455.07
PM7_COSMO_Volue_cubic_ang	490.52
PM7_Electron_Affinity_ev	0.682
PM7_Ionization_Energy_ev	8.965
PM7_Energy_Gap_ev	8.283
PM7_Global_Hardness_ev	4.1415
PM7_Global_Softness_ev	0.2414584087890861
PM7_Chemical_Potential_ev	-4.8235
PM7_Electronigativity_ev	4.8235
PM7_Back_Donation_Energy_ev	-1.035375
PM7_Electrophilicity_ev	2.8089040504648075
OPENEYE_Name	7-(9-hydroxynonoxy)-3-(4-hydroxyphenyl)chromen-4-one
SMILES	c1cc(ccc1c2coc3cc(ccc3c2=O)OCCCCCCCCCO)O
Canonical_SMILES	OCCCCCCCCCOc1ccc2c(c1)occ(c2=O)c1ccc(cc1)O
InChI	1/C24H28O5/c25-14-6-4-2-1-3-5-7-15-28-20-12-13-21-23(16-20)29-17-22(24(21)27)18-8-10-19(26)11-9-18/h8-13,16-17,25-26H,1-7,14-15H2
InChI_3D	1S/C24H28O5/c25-14-6-4-2-1-3-5-7-15-28-20-12-13-21-23(16-20)29-17-22(24(21)27)18-8-10-19(26)11-9-18/h8-13,16-17,25-26H,1-7,14-15H2
AuxInfo	1/0/N:16,17,18,19,20,21,22,1,2,4,5,6,3,23,24,7,13,8,11,12,9,14,10,15,28,27,25,29,26/E:(8,9)(10,11)/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3;s7d9;s4d5;s6d7;;s8d13;s9s14;;s16;s16;s17;s18;s19;s20;s21;s22;d15;s10s13;s11;s23;s12s24;s1;s2;s3;s4;s5;s6;s7;s13;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s27;s28;/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;-5.1901,-1.0099,0;-6.0547,-1.5125,0;-4.3256,-.5073,0;-6.9192,-2.015,0;-3.4611,-.0047,0;-7.7837,-2.5176,0;-2.5966,.4979,0;-8.6482,-3.0202,0;-1.732,1.0005,0;2.5999,-1.5032,0;2.6052,1.5109,0;6.9438,-2.0181,0;-9.5128,-3.5228,0;-.8675,1.5031,0;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;-5.4414,-.5776,0;-4.9388,-1.4421,0;-5.8034,-1.9447,0;-6.306,-1.0802,0;-4.5769,-.075,0;-4.0743,-.9395,0;-6.6679,-2.4473,0;-7.1705,-1.5828,0;-3.7124,.4276,0;-3.2098,-.4369,0;-7.5324,-2.9499,0;-8.035,-2.0854,0;-2.8479,.9302,0;-2.3453,.0657,0;-8.3969,-3.4525,0;-8.8995,-2.588,0;-1.9833,1.4328,0;-1.4807,.5682,0;7.3775,-1.7692,0;-9.5113,-4.0228,0;
Duplicates	CHEMBL111989
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111989.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111989.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111989.sdf