CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101975 (2124)

Formula C₂₈H₂₄O₄

MW 424.5

InChIKey ZMSXXURALTUBNQ-SREBMQDQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 6.04

logP 5.8939

PSA 66.76

MR 124.874

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -65.57022

PM7_Total_Energy_ev -4942.83405

PM7_Electronic_Energy_ev -44731.63045

PM7_Dipole_Debye 3.94323

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.431

PM7_LUMO_Energy_ev -0.483

PM7_COSMO_Area_square_ang 420.76

PM7_COSMO_Volue_cubic_ang 519.13

PM7_Electron_Affinity_ev 0.483

PM7_Ionization_Energy_ev 9.431

PM7_Energy_Gap_ev 8.948

PM7_Global_Hardness_ev 4.474

PM7_Global_Softness_ev 0.22351363433169424

PM7_Chemical_Potential_ev -4.957

PM7_Electronigativity_ev 4.957

PM7_Back_Donation_Energy_ev -1.1185

PM7_Electrophilicity_ev 2.746071636119803

OPENEYE_Name 2-hydroxy-6-(3,3,3-triphenylpropoxy)benzoic acid

SMILES c1ccc(cc1)C(c2ccccc2)(c3ccccc3)CCOc4cccc(c4C(=O)O)O

Canonical_SMILES OC(=O)c1c(OCCC(c2ccccc2)(c2ccccc2)c2ccccc2)cccc1O

InChI 1/C28H24O4/c29-24-17-10-18-25(26(24)27(30)31)32-20-19-28(21-11-4-1-5-12-21,22-13-6-2-7-14-22)23-15-8-3-9-16-23/h1-18,29H,19-20H2,(H,30,31)/f/h30H

InChI_3D 1S/C28H24O4/c29-24-17-10-18-25(26(24)27(30)31)32-20-19-28(21-11-4-1-5-12-21,22-13-6-2-7-14-22)23-15-8-3-9-16-23/h1-18,29H,19-20H2,(H,30,31)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,26,27,20,21,22,23,24,19,25,28,30,29,31,32/E:(1,2,3)(4,5,6,7,8,9)(11,12,13,14,15,16)(21,22,23)(30,31)/F:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,26,27,20,21,22,23,24,19,25,28,30,31,29,32/E:(1,2,3)(4,5,6,7,8,9)(11,12,13,14,15,16)(21,22,23)/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;;s4;d5;s6;d7;s8;d9;d10;s10;;d11s12;d13s14;d15s16;s17d19;d18s19;s19;;s26;s20s21s22s26;d25;s23;s25;s24s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s26;s26;s27;s27;s30;s31;/rC:;-3.7604,3.7604,0;3.7604,3.7604,0;-.8675,.4975,0;.8675,.4975,0;-3.2629,4.6279,0;-3.2629,2.8929,0;3.2629,2.8929,0;3.2629,4.6279,0;2.61,7.2656,0;-.8675,1.5027,0;.8675,1.5027,0;-2.2577,4.6279,0;-2.2577,2.8929,0;2.2577,2.8929,0;2.2577,4.6279,0;2.6071,8.2656,0;1.7395,6.763,0;.872,8.2655,0;0,2.0104,0;-1.75,3.7604,0;1.75,3.7604,0;1.7425,8.7681,0;.866,7.2604,0;.0074,8.7681,0;0,4.7604,0;0,5.7604,0;0,3.7604,0;.0104,9.7681,0;1.7439,9.7681,0;-.8601,8.2706,0;0,6.7604,0;0,-.5,0;-4.2604,3.7604,0;4.2604,3.7604,0;-1.3001,.2469,0;1.3001,.2469,0;-3.5135,5.0605,0;-3.5135,2.4603,0;3.5135,2.4603,0;3.5135,5.0606,0;3.0434,7.0162,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.009,5.0616,0;-2.009,2.4592,0;2.009,2.4592,0;2.009,5.0616,0;3.0401,8.5156,0;1.7409,6.263,0;.5,4.7604,0;-.5,4.7604,0;-.5,5.7604,0;.5,5.7604,0;1.3113,10.0188,0;-1.2924,8.5219,0;

Duplicates CHEMBL101975

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101975.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101975.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101975.sdf

Formula	C₂₈H₂₄O₄
MW	424.5
InChIKey	ZMSXXURALTUBNQ-SREBMQDQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	6.04
logP	5.8939
PSA	66.76
MR	124.874
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-65.57022
PM7_Total_Energy_ev	-4942.83405
PM7_Electronic_Energy_ev	-44731.63045
PM7_Dipole_Debye	3.94323
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.431
PM7_LUMO_Energy_ev	-0.483
PM7_COSMO_Area_square_ang	420.76
PM7_COSMO_Volue_cubic_ang	519.13
PM7_Electron_Affinity_ev	0.483
PM7_Ionization_Energy_ev	9.431
PM7_Energy_Gap_ev	8.948
PM7_Global_Hardness_ev	4.474
PM7_Global_Softness_ev	0.22351363433169424
PM7_Chemical_Potential_ev	-4.957
PM7_Electronigativity_ev	4.957
PM7_Back_Donation_Energy_ev	-1.1185
PM7_Electrophilicity_ev	2.746071636119803
OPENEYE_Name	2-hydroxy-6-(3,3,3-triphenylpropoxy)benzoic acid
SMILES	c1ccc(cc1)C(c2ccccc2)(c3ccccc3)CCOc4cccc(c4C(=O)O)O
Canonical_SMILES	OC(=O)c1c(OCCC(c2ccccc2)(c2ccccc2)c2ccccc2)cccc1O
InChI	1/C28H24O4/c29-24-17-10-18-25(26(24)27(30)31)32-20-19-28(21-11-4-1-5-12-21,22-13-6-2-7-14-22)23-15-8-3-9-16-23/h1-18,29H,19-20H2,(H,30,31)/f/h30H
InChI_3D	1S/C28H24O4/c29-24-17-10-18-25(26(24)27(30)31)32-20-19-28(21-11-4-1-5-12-21,22-13-6-2-7-14-22)23-15-8-3-9-16-23/h1-18,29H,19-20H2,(H,30,31)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,26,27,20,21,22,23,24,19,25,28,30,29,31,32/E:(1,2,3)(4,5,6,7,8,9)(11,12,13,14,15,16)(21,22,23)(30,31)/F:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,26,27,20,21,22,23,24,19,25,28,30,31,29,32/E:(1,2,3)(4,5,6,7,8,9)(11,12,13,14,15,16)(21,22,23)/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;;s4;d5;s6;d7;s8;d9;d10;s10;;d11s12;d13s14;d15s16;s17d19;d18s19;s19;;s26;s20s21s22s26;d25;s23;s25;s24s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s26;s26;s27;s27;s30;s31;/rC:;-3.7604,3.7604,0;3.7604,3.7604,0;-.8675,.4975,0;.8675,.4975,0;-3.2629,4.6279,0;-3.2629,2.8929,0;3.2629,2.8929,0;3.2629,4.6279,0;2.61,7.2656,0;-.8675,1.5027,0;.8675,1.5027,0;-2.2577,4.6279,0;-2.2577,2.8929,0;2.2577,2.8929,0;2.2577,4.6279,0;2.6071,8.2656,0;1.7395,6.763,0;.872,8.2655,0;0,2.0104,0;-1.75,3.7604,0;1.75,3.7604,0;1.7425,8.7681,0;.866,7.2604,0;.0074,8.7681,0;0,4.7604,0;0,5.7604,0;0,3.7604,0;.0104,9.7681,0;1.7439,9.7681,0;-.8601,8.2706,0;0,6.7604,0;0,-.5,0;-4.2604,3.7604,0;4.2604,3.7604,0;-1.3001,.2469,0;1.3001,.2469,0;-3.5135,5.0605,0;-3.5135,2.4603,0;3.5135,2.4603,0;3.5135,5.0606,0;3.0434,7.0162,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.009,5.0616,0;-2.009,2.4592,0;2.009,2.4592,0;2.009,5.0616,0;3.0401,8.5156,0;1.7409,6.263,0;.5,4.7604,0;-.5,4.7604,0;-.5,5.7604,0;.5,5.7604,0;1.3113,10.0188,0;-1.2924,8.5219,0;
Duplicates	CHEMBL101975
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101975.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101975.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101975.sdf