CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110334 (11170)

Formula C₂₀H₂₄O₃

MW 312.41

InChIKey FGVSKLLVTZTHPI-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 48

Rotat_Bonds 11

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.17

logP 4.5606

PSA 57.53

MR 93.4978

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -123.21789

PM7_Total_Energy_ev -3667.47178

PM7_Electronic_Energy_ev -25525.38506

PM7_Dipole_Debye 1.6799

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.053

PM7_LUMO_Energy_ev 0.013

PM7_COSMO_Area_square_ang 378.31

PM7_COSMO_Volue_cubic_ang 409.06

PM7_Electron_Affinity_ev -0.013

PM7_Ionization_Energy_ev 9.053

PM7_Energy_Gap_ev 9.066

PM7_Global_Hardness_ev 4.533

PM7_Global_Softness_ev 0.22060445621001545

PM7_Chemical_Potential_ev -4.52

PM7_Electronigativity_ev 4.52

PM7_Back_Donation_Energy_ev -1.13325

PM7_Electrophilicity_ev 2.2535186410765498

OPENEYE_Name 7-[4-[(4-hydroxyphenyl)methyl]phenyl]heptanoic acid

SMILES c1cc(ccc1Cc2ccc(cc2)O)CCCCCCC(=O)O

Canonical_SMILES OC(=O)CCCCCCc1ccc(cc1)Cc1ccc(cc1)O

InChI 1/C20H24O3/c21-19-13-11-18(12-14-19)15-17-9-7-16(8-10-17)5-3-1-2-4-6-20(22)23/h7-14,21H,1-6,15H2,(H,22,23)/f/h22H

InChI_3D 1S/C20H24O3/c21-19-13-11-18(12-14-19)15-17-9-7-16(8-10-17)5-3-1-2-4-6-20(22)23/h7-14,21H,1-6,15H2,(H,22,23)

AuxInfo 1/1/N:19,20,17,18,15,16,3,4,1,2,5,6,7,8,14,11,9,10,12,13,22,21,23/E:(7,8)(9,10)(11,12)(13,14)(22,23)/F:19,20,17,18,15,16,3,4,1,2,5,6,7,8,14,11,9,10,12,13,22,23,21/E:(7,8)(9,10)(11,12)(13,14)/rA:47nCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;s1d2;s5d6;s3d4;s7d8;;s9s10;s11;s13;s15;s16;s17;s18s19;d13;s12;s13;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s22;s23;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,-2.4975,0;-.8675,-2.4975,0;.8675,-3.5027,0;-.8675,-3.5027,0;;0,-2,0;0,2.0104,0;0,-4.0104,0;0,9.0104,0;0,-1,0;0,3.0104,0;0,8.0104,0;0,4.0104,0;0,7.0104,0;0,5.0104,0;0,6.0104,0;.866,9.5104,0;0,-5.0104,0;-.866,9.5104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3001,-2.2469,0;-1.3001,-2.2469,0;1.3012,-3.7514,0;-1.3012,-3.7514,0;.5,-1,0;-.5,-1,0;-.5,3.0104,0;.5,3.0104,0;.5,8.0104,0;-.5,8.0104,0;-.5,4.0104,0;.5,4.0104,0;.5,7.0104,0;-.5,7.0104,0;-.5,5.0104,0;.5,5.0104,0;.5,6.0104,0;-.5,6.0104,0;.433,-5.2604,0;-.866,10.0104,0;

Duplicates CHEMBL110334

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110334.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110334.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110334.sdf

Formula	C₂₀H₂₄O₃
MW	312.41
InChIKey	FGVSKLLVTZTHPI-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	48
Rotat_Bonds	11
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.17
logP	4.5606
PSA	57.53
MR	93.4978
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-123.21789
PM7_Total_Energy_ev	-3667.47178
PM7_Electronic_Energy_ev	-25525.38506
PM7_Dipole_Debye	1.6799
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.053
PM7_LUMO_Energy_ev	0.013
PM7_COSMO_Area_square_ang	378.31
PM7_COSMO_Volue_cubic_ang	409.06
PM7_Electron_Affinity_ev	-0.013
PM7_Ionization_Energy_ev	9.053
PM7_Energy_Gap_ev	9.066
PM7_Global_Hardness_ev	4.533
PM7_Global_Softness_ev	0.22060445621001545
PM7_Chemical_Potential_ev	-4.52
PM7_Electronigativity_ev	4.52
PM7_Back_Donation_Energy_ev	-1.13325
PM7_Electrophilicity_ev	2.2535186410765498
OPENEYE_Name	7-[4-[(4-hydroxyphenyl)methyl]phenyl]heptanoic acid
SMILES	c1cc(ccc1Cc2ccc(cc2)O)CCCCCCC(=O)O
Canonical_SMILES	OC(=O)CCCCCCc1ccc(cc1)Cc1ccc(cc1)O
InChI	1/C20H24O3/c21-19-13-11-18(12-14-19)15-17-9-7-16(8-10-17)5-3-1-2-4-6-20(22)23/h7-14,21H,1-6,15H2,(H,22,23)/f/h22H
InChI_3D	1S/C20H24O3/c21-19-13-11-18(12-14-19)15-17-9-7-16(8-10-17)5-3-1-2-4-6-20(22)23/h7-14,21H,1-6,15H2,(H,22,23)
AuxInfo	1/1/N:19,20,17,18,15,16,3,4,1,2,5,6,7,8,14,11,9,10,12,13,22,21,23/E:(7,8)(9,10)(11,12)(13,14)(22,23)/F:19,20,17,18,15,16,3,4,1,2,5,6,7,8,14,11,9,10,12,13,22,23,21/E:(7,8)(9,10)(11,12)(13,14)/rA:47nCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;s1d2;s5d6;s3d4;s7d8;;s9s10;s11;s13;s15;s16;s17;s18s19;d13;s12;s13;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s22;s23;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,-2.4975,0;-.8675,-2.4975,0;.8675,-3.5027,0;-.8675,-3.5027,0;;0,-2,0;0,2.0104,0;0,-4.0104,0;0,9.0104,0;0,-1,0;0,3.0104,0;0,8.0104,0;0,4.0104,0;0,7.0104,0;0,5.0104,0;0,6.0104,0;.866,9.5104,0;0,-5.0104,0;-.866,9.5104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3001,-2.2469,0;-1.3001,-2.2469,0;1.3012,-3.7514,0;-1.3012,-3.7514,0;.5,-1,0;-.5,-1,0;-.5,3.0104,0;.5,3.0104,0;.5,8.0104,0;-.5,8.0104,0;-.5,4.0104,0;.5,4.0104,0;.5,7.0104,0;-.5,7.0104,0;-.5,5.0104,0;.5,5.0104,0;.5,6.0104,0;-.5,6.0104,0;.433,-5.2604,0;-.866,10.0104,0;
Duplicates	CHEMBL110334
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110334.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110334.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110334.sdf