CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105805 (6047)

Formula C₂₂H₂₆O₃

MW 338.45

InChIKey RFZRCCVCGACDPY-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 53

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.51

logP 5.8345

PSA 46.53

MR 101.309

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -120.66538

PM7_Total_Energy_ev -3940.01344

PM7_Electronic_Energy_ev -32505.98406

PM7_Dipole_Debye 2.88211

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.986

PM7_LUMO_Energy_ev -0.617

PM7_COSMO_Area_square_ang 361.14

PM7_COSMO_Volue_cubic_ang 434.58

PM7_Electron_Affinity_ev 0.617

PM7_Ionization_Energy_ev 8.986

PM7_Energy_Gap_ev 8.369

PM7_Global_Hardness_ev 4.1845

PM7_Global_Softness_ev 0.2389771776795316

PM7_Chemical_Potential_ev -4.8015

PM7_Electronigativity_ev 4.8015

PM7_Back_Donation_Energy_ev -1.046125

PM7_Electrophilicity_ev 2.7547379913968215

OPENEYE_Name 4-(1,1,4,4,7-pentamethyltetralin-6-yl)oxybenzoic acid

SMILES c1cc(ccc1C(=O)O)Oc2cc3c(cc2C)C(CCC3(C)C)(C)C

Canonical_SMILES Cc1cc2c(cc1Oc1ccc(cc1)C(=O)O)C(C)(C)CCC2(C)C

InChI 1/C22H26O3/c1-14-12-17-18(22(4,5)11-10-21(17,2)3)13-19(14)25-16-8-6-15(7-9-16)20(23)24/h6-9,12-13H,10-11H2,1-5H3,(H,23,24)/f/h23H

InChI_3D 1S/C22H26O3/c1-14-12-17-18(22(4,5)11-10-21(17,2)3)13-19(14)25-16-8-6-15(7-9-16)20(23)24/h6-9,12-13H,10-11H2,1-5H3,(H,23,24)

AuxInfo 1/1/N:18,19,20,21,22,1,2,3,4,14,15,5,6,10,7,11,8,9,12,13,16,17,23,24,25/E:(2,3)(4,5)(6,7)(8,9)(23,24)/F:18,19,20,21,22,1,2,3,4,14,15,5,6,10,7,11,8,9,12,13,16,17,24,23,25/E:(2,3)(4,5)(6,7)(8,9)/rA:51nCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;d5;d6s8;s5;s3d4;s6d10;s7;;s14;s8s14;s9s15;s10;s16;s16;s17;s17;d13;s13;s11s12;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s24;/rC:-.0094,4.7686,0;-1.7444,4.7636,0;-.0065,3.7634,0;-1.7415,3.7584,0;.8679,-.4978,0;.8679,1.5135,0;-.8783,5.2636,0;1.7371,0,0;1.7358,1.0057,0;;-.8725,3.2532,0;0,1.0057,0;-.8812,6.2636,0;3.4748,.0022,0;3.4735,1.0079,0;2.6038,-.4989,0;2.6012,1.5124,0;-.8653,-.5012,0;3.7279,-1.8401,0;1.9613,-1.2652,0;1.9555,2.276,0;3.724,2.8547,0;-.0167,6.7661,0;-1.7487,6.7611,0;-.8675,1.5032,0;.4225,5.0205,0;-2.1778,5.0129,0;.428,3.5159,0;-2.1745,3.5084,0;.8677,-.9978,0;.8679,2.0135,0;3.9672,.0892,0;3.6455,-.4677,0;3.6445,1.4777,0;3.966,.9214,0;-.6147,-.9339,0;-1.1159,-.0686,0;-1.298,-.7518,0;3.3447,-2.1613,0;4.1111,-1.519,0;4.0491,-2.2234,0;2.3444,-1.5864,0;1.64,-1.6483,0;1.5781,-.9439,0;1.5737,1.9531,0;2.3373,2.5988,0;1.6326,2.6578,0;3.3405,3.1755,0;4.1075,2.5339,0;4.0448,3.2382,0;-1.7502,7.2611,0;

Duplicates CHEMBL105805

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105805.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105805.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105805.sdf

Formula	C₂₂H₂₆O₃
MW	338.45
InChIKey	RFZRCCVCGACDPY-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	53
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.51
logP	5.8345
PSA	46.53
MR	101.309
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-120.66538
PM7_Total_Energy_ev	-3940.01344
PM7_Electronic_Energy_ev	-32505.98406
PM7_Dipole_Debye	2.88211
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.986
PM7_LUMO_Energy_ev	-0.617
PM7_COSMO_Area_square_ang	361.14
PM7_COSMO_Volue_cubic_ang	434.58
PM7_Electron_Affinity_ev	0.617
PM7_Ionization_Energy_ev	8.986
PM7_Energy_Gap_ev	8.369
PM7_Global_Hardness_ev	4.1845
PM7_Global_Softness_ev	0.2389771776795316
PM7_Chemical_Potential_ev	-4.8015
PM7_Electronigativity_ev	4.8015
PM7_Back_Donation_Energy_ev	-1.046125
PM7_Electrophilicity_ev	2.7547379913968215
OPENEYE_Name	4-(1,1,4,4,7-pentamethyltetralin-6-yl)oxybenzoic acid
SMILES	c1cc(ccc1C(=O)O)Oc2cc3c(cc2C)C(CCC3(C)C)(C)C
Canonical_SMILES	Cc1cc2c(cc1Oc1ccc(cc1)C(=O)O)C(C)(C)CCC2(C)C
InChI	1/C22H26O3/c1-14-12-17-18(22(4,5)11-10-21(17,2)3)13-19(14)25-16-8-6-15(7-9-16)20(23)24/h6-9,12-13H,10-11H2,1-5H3,(H,23,24)/f/h23H
InChI_3D	1S/C22H26O3/c1-14-12-17-18(22(4,5)11-10-21(17,2)3)13-19(14)25-16-8-6-15(7-9-16)20(23)24/h6-9,12-13H,10-11H2,1-5H3,(H,23,24)
AuxInfo	1/1/N:18,19,20,21,22,1,2,3,4,14,15,5,6,10,7,11,8,9,12,13,16,17,23,24,25/E:(2,3)(4,5)(6,7)(8,9)(23,24)/F:18,19,20,21,22,1,2,3,4,14,15,5,6,10,7,11,8,9,12,13,16,17,24,23,25/E:(2,3)(4,5)(6,7)(8,9)/rA:51nCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;d5;d6s8;s5;s3d4;s6d10;s7;;s14;s8s14;s9s15;s10;s16;s16;s17;s17;d13;s13;s11s12;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s24;/rC:-.0094,4.7686,0;-1.7444,4.7636,0;-.0065,3.7634,0;-1.7415,3.7584,0;.8679,-.4978,0;.8679,1.5135,0;-.8783,5.2636,0;1.7371,0,0;1.7358,1.0057,0;;-.8725,3.2532,0;0,1.0057,0;-.8812,6.2636,0;3.4748,.0022,0;3.4735,1.0079,0;2.6038,-.4989,0;2.6012,1.5124,0;-.8653,-.5012,0;3.7279,-1.8401,0;1.9613,-1.2652,0;1.9555,2.276,0;3.724,2.8547,0;-.0167,6.7661,0;-1.7487,6.7611,0;-.8675,1.5032,0;.4225,5.0205,0;-2.1778,5.0129,0;.428,3.5159,0;-2.1745,3.5084,0;.8677,-.9978,0;.8679,2.0135,0;3.9672,.0892,0;3.6455,-.4677,0;3.6445,1.4777,0;3.966,.9214,0;-.6147,-.9339,0;-1.1159,-.0686,0;-1.298,-.7518,0;3.3447,-2.1613,0;4.1111,-1.519,0;4.0491,-2.2234,0;2.3444,-1.5864,0;1.64,-1.6483,0;1.5781,-.9439,0;1.5737,1.9531,0;2.3373,2.5988,0;1.6326,2.6578,0;3.3405,3.1755,0;4.1075,2.5339,0;4.0448,3.2382,0;-1.7502,7.2611,0;
Duplicates	CHEMBL105805
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105805.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105805.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105805.sdf