CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107039 (7475)

Formula C₂₂H₂₄O₂

MW 320.43

InChIKey CMBRTFQBQGEDHH-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 5.62

logP 5.3686

PSA 37.3

MR 99.8743

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -63.11921

PM7_Total_Energy_ev -3617.38337

PM7_Electronic_Energy_ev -28848.16008

PM7_Dipole_Debye 2.82435

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.016

PM7_LUMO_Energy_ev -0.774

PM7_COSMO_Area_square_ang 352.22

PM7_COSMO_Volue_cubic_ang 417.47

PM7_Electron_Affinity_ev 0.774

PM7_Ionization_Energy_ev 9.016

PM7_Energy_Gap_ev 8.242

PM7_Global_Hardness_ev 4.121

PM7_Global_Softness_ev 0.2426595486532395

PM7_Chemical_Potential_ev -4.895

PM7_Electronigativity_ev 4.895

PM7_Back_Donation_Energy_ev -1.03025

PM7_Electrophilicity_ev 2.9071857558844942

OPENEYE_Name 4-[1-(4,4,7-trimethyltetralin-6-yl)vinyl]benzoic acid

SMILES c1cc(ccc1C(=C)c2cc3c(cc2C)CCCC3(C)C)C(=O)O

Canonical_SMILES Cc1cc2CCCC(c2cc1C(=C)c1ccc(cc1)C(=O)O)(C)C

InChI 1/C22H24O2/c1-14-12-18-6-5-11-22(3,4)20(18)13-19(14)15(2)16-7-9-17(10-8-16)21(23)24/h7-10,12-13H,2,5-6,11H2,1,3-4H3,(H,23,24)/f/h23H

InChI_3D 1S/C22H24O2/c1-14-12-18-6-5-11-22(3,4)20(18)13-19(14)15(2)16-7-9-17(10-8-16)21(23)24/h7-10,12-13H,2,5-6,11H2,1,3-4H3,(H,23,24)

AuxInfo 1/1/N:20,13,21,22,17,16,1,2,3,4,18,6,5,12,14,7,8,11,9,10,15,19,23,24/E:(3,4)(7,8)(9,10)(23,24)/F:20,13,21,22,17,16,1,2,3,4,18,6,5,12,14,7,8,11,9,10,15,19,24,23/E:(3,4)(7,8)(9,10)/rA:48nCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;d5;s5;s6d10;d6s9;;s7s9d13;s8;s11;s16;s17;s10s18;s12;s19;s19;d15;s15;s1;s2;s3;s4;s5;s6;s13;s13;s16;s16;s17;s17;s18;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;s24;/rC:-2.3899,3.3713,0;-.6549,3.3763,0;-2.3928,4.3765,0;-.6578,4.3815,0;.8679,1.5135,0;.8679,-.4978,0;-1.521,2.8763,0;-1.5268,4.8867,0;0,1.0057,0;1.7358,1.0057,0;1.7371,0,0;;-2.3826,1.3738,0;-1.5181,1.8763,0;-1.5297,5.8867,0;2.6038,-.4989,0;3.4748,.0022,0;3.4735,1.0079,0;2.6012,1.5124,0;-.8653,-.5012,0;1.9555,2.276,0;3.724,2.8547,0;-.6651,6.3892,0;-2.3971,6.3842,0;-2.8218,3.1194,0;-.2215,3.1269,0;-2.8273,4.624,0;-.2248,4.6315,0;.8679,2.0135,0;.8677,-.9978,0;-2.3812,.8738,0;-2.8164,1.6226,0;2.925,-.8821,0;2.2825,-.882,0;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;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;-2.3986,6.8842,0;

Duplicates CHEMBL107039

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107039.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107039.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107039.sdf

Formula	C₂₂H₂₄O₂
MW	320.43
InChIKey	CMBRTFQBQGEDHH-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	5.62
logP	5.3686
PSA	37.3
MR	99.8743
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-63.11921
PM7_Total_Energy_ev	-3617.38337
PM7_Electronic_Energy_ev	-28848.16008
PM7_Dipole_Debye	2.82435
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.016
PM7_LUMO_Energy_ev	-0.774
PM7_COSMO_Area_square_ang	352.22
PM7_COSMO_Volue_cubic_ang	417.47
PM7_Electron_Affinity_ev	0.774
PM7_Ionization_Energy_ev	9.016
PM7_Energy_Gap_ev	8.242
PM7_Global_Hardness_ev	4.121
PM7_Global_Softness_ev	0.2426595486532395
PM7_Chemical_Potential_ev	-4.895
PM7_Electronigativity_ev	4.895
PM7_Back_Donation_Energy_ev	-1.03025
PM7_Electrophilicity_ev	2.9071857558844942
OPENEYE_Name	4-[1-(4,4,7-trimethyltetralin-6-yl)vinyl]benzoic acid
SMILES	c1cc(ccc1C(=C)c2cc3c(cc2C)CCCC3(C)C)C(=O)O
Canonical_SMILES	Cc1cc2CCCC(c2cc1C(=C)c1ccc(cc1)C(=O)O)(C)C
InChI	1/C22H24O2/c1-14-12-18-6-5-11-22(3,4)20(18)13-19(14)15(2)16-7-9-17(10-8-16)21(23)24/h7-10,12-13H,2,5-6,11H2,1,3-4H3,(H,23,24)/f/h23H
InChI_3D	1S/C22H24O2/c1-14-12-18-6-5-11-22(3,4)20(18)13-19(14)15(2)16-7-9-17(10-8-16)21(23)24/h7-10,12-13H,2,5-6,11H2,1,3-4H3,(H,23,24)
AuxInfo	1/1/N:20,13,21,22,17,16,1,2,3,4,18,6,5,12,14,7,8,11,9,10,15,19,23,24/E:(3,4)(7,8)(9,10)(23,24)/F:20,13,21,22,17,16,1,2,3,4,18,6,5,12,14,7,8,11,9,10,15,19,24,23/E:(3,4)(7,8)(9,10)/rA:48nCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;d5;s5;s6d10;d6s9;;s7s9d13;s8;s11;s16;s17;s10s18;s12;s19;s19;d15;s15;s1;s2;s3;s4;s5;s6;s13;s13;s16;s16;s17;s17;s18;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;s24;/rC:-2.3899,3.3713,0;-.6549,3.3763,0;-2.3928,4.3765,0;-.6578,4.3815,0;.8679,1.5135,0;.8679,-.4978,0;-1.521,2.8763,0;-1.5268,4.8867,0;0,1.0057,0;1.7358,1.0057,0;1.7371,0,0;;-2.3826,1.3738,0;-1.5181,1.8763,0;-1.5297,5.8867,0;2.6038,-.4989,0;3.4748,.0022,0;3.4735,1.0079,0;2.6012,1.5124,0;-.8653,-.5012,0;1.9555,2.276,0;3.724,2.8547,0;-.6651,6.3892,0;-2.3971,6.3842,0;-2.8218,3.1194,0;-.2215,3.1269,0;-2.8273,4.624,0;-.2248,4.6315,0;.8679,2.0135,0;.8677,-.9978,0;-2.3812,.8738,0;-2.8164,1.6226,0;2.925,-.8821,0;2.2825,-.882,0;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;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;-2.3986,6.8842,0;
Duplicates	CHEMBL107039
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107039.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107039.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107039.sdf