CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105806 (6048)

Formula C₂₃H₂₆O₃

MW 350.46

InChIKey TVFDRZUBPCJTOL-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 54

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.44

logP 5.2732

PSA 54.37

MR 104.668

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -116.26663

PM7_Total_Energy_ev -4062.85802

PM7_Electronic_Energy_ev -35009.27016

PM7_Dipole_Debye 3.94989

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.104

PM7_LUMO_Energy_ev -0.755

PM7_COSMO_Area_square_ang 358.5

PM7_COSMO_Volue_cubic_ang 444.33

PM7_Electron_Affinity_ev 0.755

PM7_Ionization_Energy_ev 9.104

PM7_Energy_Gap_ev 8.349

PM7_Global_Hardness_ev 4.1745

PM7_Global_Softness_ev 0.23954964666427117

PM7_Chemical_Potential_ev -4.9295

PM7_Electronigativity_ev 4.9295

PM7_Back_Donation_Energy_ev -1.043625

PM7_Electrophilicity_ev 2.9105246436699006

OPENEYE_Name 2-(1,1,4,4,7-pentamethyltetralin-6-carbonyl)benzoic acid

SMILES c1ccc(c(c1)C(=O)c2cc3c(cc2C)C(CCC3(C)C)(C)C)C(=O)O

Canonical_SMILES Cc1cc2c(cc1C(=O)c1ccccc1C(=O)O)C(C)(C)CCC2(C)C

InChI 1/C23H26O3/c1-14-12-18-19(23(4,5)11-10-22(18,2)3)13-17(14)20(24)15-8-6-7-9-16(15)21(25)26/h6-9,12-13H,10-11H2,1-5H3,(H,25,26)/f/h25H

InChI_3D 1S/C23H26O3/c1-14-12-18-19(23(4,5)11-10-22(18,2)3)13-17(14)20(24)15-8-6-7-9-16(15)21(25)26/h6-9,12-13H,10-11H2,1-5H3,(H,25,26)

AuxInfo 1/1/N:19,22,23,20,21,1,2,3,4,16,15,6,5,12,7,8,9,11,10,13,14,18,17,24,25,26/E:(2,3)(4,5)(25,26)/F:19,22,23,20,21,1,2,3,4,16,15,6,5,12,7,8,9,11,10,13,14,18,17,24,26,25/E:(2,3)(4,5)/rA:52nCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;d4s7;d5;s5;s6d10;d6s9;s7s9;s8;;s15;s10s15;s11s16;s12;s17;s17;s18;s18;d13;d14;s14;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s26;/rC:.0114,-3.75,0;-.851,-4.2564,0;.0099,-2.75,0;-1.7238,-3.7576,0;.8679,-.4978,0;.8679,1.5135,0;-.8628,-2.2512,0;-1.7341,-2.7525,0;;1.7371,0,0;1.7358,1.0057,0;0,1.0057,0;-.8653,-.5012,0;-2.6023,-2.2563,0;3.4748,.0022,0;3.4735,1.0079,0;2.6038,-.4989,0;2.6012,1.5124,0;-.8675,1.5032,0;3.7279,-1.8401,0;1.9613,-1.2652,0;1.9555,2.276,0;3.724,2.8547,0;-1.732,-.0025,0;-2.6067,-1.2563,0;-3.4661,-2.76,0;.4455,-3.9982,0;-.8481,-4.7563,0;.4422,-2.4988,0;-2.1549,-4.0107,0;.8677,-.9978,0;.8679,2.0135,0;3.9672,.0892,0;3.6455,-.4677,0;3.6445,1.4777,0;3.966,.9214,0;-.6187,1.9369,0;-1.1162,1.0695,0;-1.3012,1.7519,0;4.1111,-1.519,0;3.3447,-2.1613,0;4.0491,-2.2234,0;2.3444,-1.5864,0;1.5781,-.9439,0;1.64,-1.6483,0;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;-3.9002,-2.5119,0;

Duplicates CHEMBL105806

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105806.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105806.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105806.sdf

Formula	C₂₃H₂₆O₃
MW	350.46
InChIKey	TVFDRZUBPCJTOL-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	54
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.44
logP	5.2732
PSA	54.37
MR	104.668
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-116.26663
PM7_Total_Energy_ev	-4062.85802
PM7_Electronic_Energy_ev	-35009.27016
PM7_Dipole_Debye	3.94989
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.104
PM7_LUMO_Energy_ev	-0.755
PM7_COSMO_Area_square_ang	358.5
PM7_COSMO_Volue_cubic_ang	444.33
PM7_Electron_Affinity_ev	0.755
PM7_Ionization_Energy_ev	9.104
PM7_Energy_Gap_ev	8.349
PM7_Global_Hardness_ev	4.1745
PM7_Global_Softness_ev	0.23954964666427117
PM7_Chemical_Potential_ev	-4.9295
PM7_Electronigativity_ev	4.9295
PM7_Back_Donation_Energy_ev	-1.043625
PM7_Electrophilicity_ev	2.9105246436699006
OPENEYE_Name	2-(1,1,4,4,7-pentamethyltetralin-6-carbonyl)benzoic acid
SMILES	c1ccc(c(c1)C(=O)c2cc3c(cc2C)C(CCC3(C)C)(C)C)C(=O)O
Canonical_SMILES	Cc1cc2c(cc1C(=O)c1ccccc1C(=O)O)C(C)(C)CCC2(C)C
InChI	1/C23H26O3/c1-14-12-18-19(23(4,5)11-10-22(18,2)3)13-17(14)20(24)15-8-6-7-9-16(15)21(25)26/h6-9,12-13H,10-11H2,1-5H3,(H,25,26)/f/h25H
InChI_3D	1S/C23H26O3/c1-14-12-18-19(23(4,5)11-10-22(18,2)3)13-17(14)20(24)15-8-6-7-9-16(15)21(25)26/h6-9,12-13H,10-11H2,1-5H3,(H,25,26)
AuxInfo	1/1/N:19,22,23,20,21,1,2,3,4,16,15,6,5,12,7,8,9,11,10,13,14,18,17,24,25,26/E:(2,3)(4,5)(25,26)/F:19,22,23,20,21,1,2,3,4,16,15,6,5,12,7,8,9,11,10,13,14,18,17,24,26,25/E:(2,3)(4,5)/rA:52nCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;d4s7;d5;s5;s6d10;d6s9;s7s9;s8;;s15;s10s15;s11s16;s12;s17;s17;s18;s18;d13;d14;s14;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s26;/rC:.0114,-3.75,0;-.851,-4.2564,0;.0099,-2.75,0;-1.7238,-3.7576,0;.8679,-.4978,0;.8679,1.5135,0;-.8628,-2.2512,0;-1.7341,-2.7525,0;;1.7371,0,0;1.7358,1.0057,0;0,1.0057,0;-.8653,-.5012,0;-2.6023,-2.2563,0;3.4748,.0022,0;3.4735,1.0079,0;2.6038,-.4989,0;2.6012,1.5124,0;-.8675,1.5032,0;3.7279,-1.8401,0;1.9613,-1.2652,0;1.9555,2.276,0;3.724,2.8547,0;-1.732,-.0025,0;-2.6067,-1.2563,0;-3.4661,-2.76,0;.4455,-3.9982,0;-.8481,-4.7563,0;.4422,-2.4988,0;-2.1549,-4.0107,0;.8677,-.9978,0;.8679,2.0135,0;3.9672,.0892,0;3.6455,-.4677,0;3.6445,1.4777,0;3.966,.9214,0;-.6187,1.9369,0;-1.1162,1.0695,0;-1.3012,1.7519,0;4.1111,-1.519,0;3.3447,-2.1613,0;4.0491,-2.2234,0;2.3444,-1.5864,0;1.5781,-.9439,0;1.64,-1.6483,0;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;-3.9002,-2.5119,0;
Duplicates	CHEMBL105806
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105806.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105806.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105806.sdf