CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106837_s0 (7254)

Formula C₂₄H₂₈O₂

MW 348.48

InChIKey KNVNYVWRFXGLRO-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 56

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

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 6.29

logP 5.9596

PSA 37.3

MR 109.371

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -72.62512

PM7_Total_Energy_ev -3917.2235

PM7_Electronic_Energy_ev -33476.66963

PM7_Dipole_Debye 2.9094

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.009

PM7_LUMO_Energy_ev -0.776

PM7_COSMO_Area_square_ang 380.46

PM7_COSMO_Volue_cubic_ang 465.07

PM7_Electron_Affinity_ev 0.776

PM7_Ionization_Energy_ev 9.009

PM7_Energy_Gap_ev 8.233

PM7_Global_Hardness_ev 4.1165

PM7_Global_Softness_ev 0.24292481476982875

PM7_Chemical_Potential_ev -4.8925

PM7_Electronigativity_ev 4.8925

PM7_Back_Donation_Energy_ev -1.029125

PM7_Electrophilicity_ev 2.9073917466294183

OPENEYE_Name 4-[1-[(2~{R})-1,1,2,3,3,6-hexamethylindan-5-yl]vinyl]benzoic acid

SMILES c1cc(ccc1C(=C)c2cc3c(cc2C)C(C(C3(C)C)C)(C)C)C(=O)O

Canonical_SMILES C[C@@H]1C(C)(C)c2c(C1(C)C)cc(c(c2)C)C(=C)c1ccc(cc1)C(=O)O

InChI 1/C24H28O2/c1-14-12-20-21(24(6,7)16(3)23(20,4)5)13-19(14)15(2)17-8-10-18(11-9-17)22(25)26/h8-13,16H,2H2,1,3-7H3,(H,25,26)/f/h25H

InChI_3D 1S/C24H28O2/c1-14-12-20-21(24(6,7)16(3)23(20,4)5)13-19(14)15(2)17-8-10-18(11-9-17)22(25)26/h8-13,16H,2H2,1,3-7H3,(H,25,26)/t16-/m1/s1

AuxInfo 1/1/N:19,13,20,23,24,21,22,1,2,3,4,6,5,12,14,16,7,8,9,11,10,15,18,17,25,26/E:(4,5)(6,7)(8,9)(10,11)(25,26)/F:19,13,20,23,24,21,22,1,2,3,4,6,5,12,14,16,7,8,9,11,10,15,18,17,26,25/E:(4,5)(6,7)(8,9)(10,11)/rA:54cCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;d5;s5;s6d10;d6s9;;s7s9d13;s8;;s10s16;s11s16;s12;s16;s17;s17;s18;s18;d15;s15;s1;s2;s3;s4;s5;s6;s13;s13;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s26;/rC:-2.3899,2.3656,0;-.6549,2.3706,0;-2.3929,3.3707,0;-.6579,3.3758,0;.868,.5079,0;.868,-1.5037,0;-1.521,1.8706,0;-1.5268,3.881,0;;1.736,0,0;1.736,-1.0071,0;0,-1.0058,0;-2.3827,.3681,0;-1.5181,.8706,0;-1.5298,4.881,0;3.2858,-.5036,0;2.6938,.311,0;2.6938,-1.3184,0;-.8653,-1.507,0;4.0289,.1656,0;2.2871,1.2246,0;4.2093,1.186,0;4.2093,-2.1935,0;2.287,-2.2319,0;-.6652,5.3835,0;-2.3972,5.3784,0;-2.8219,2.1137,0;-.2216,2.1212,0;-2.8273,3.6182,0;-.2249,3.6258,0;.868,1.0079,0;.8677,-2.0037,0;-2.3812,-.1319,0;-2.8164,.6168,0;3.6574,-.8382,0;-.6147,-1.9397,0;-1.1159,-1.0744,0;-1.298,-1.7576,0;3.6943,.5371,0;4.4004,.5002,0;4.3635,-.206,0;1.8304,1.0213,0;2.7439,1.4279,0;2.0838,1.6814,0;3.9593,1.619,0;4.6423,1.436,0;4.4593,.753,0;4.4593,-1.7605,0;3.9593,-2.6265,0;4.6423,-2.4435,0;2.7438,-2.4353,0;1.8302,-2.0285,0;2.0836,-2.6887,0;-2.3987,5.8784,0;

Duplicates CHEMBL106837_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106837_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106837_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106837_s0.sdf

Formula	C₂₄H₂₈O₂
MW	348.48
InChIKey	KNVNYVWRFXGLRO-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	56
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
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	6.29
logP	5.9596
PSA	37.3
MR	109.371
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-72.62512
PM7_Total_Energy_ev	-3917.2235
PM7_Electronic_Energy_ev	-33476.66963
PM7_Dipole_Debye	2.9094
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.009
PM7_LUMO_Energy_ev	-0.776
PM7_COSMO_Area_square_ang	380.46
PM7_COSMO_Volue_cubic_ang	465.07
PM7_Electron_Affinity_ev	0.776
PM7_Ionization_Energy_ev	9.009
PM7_Energy_Gap_ev	8.233
PM7_Global_Hardness_ev	4.1165
PM7_Global_Softness_ev	0.24292481476982875
PM7_Chemical_Potential_ev	-4.8925
PM7_Electronigativity_ev	4.8925
PM7_Back_Donation_Energy_ev	-1.029125
PM7_Electrophilicity_ev	2.9073917466294183
OPENEYE_Name	4-[1-[(2~{R})-1,1,2,3,3,6-hexamethylindan-5-yl]vinyl]benzoic acid
SMILES	c1cc(ccc1C(=C)c2cc3c(cc2C)C(C(C3(C)C)C)(C)C)C(=O)O
Canonical_SMILES	C[C@@H]1C(C)(C)c2c(C1(C)C)cc(c(c2)C)C(=C)c1ccc(cc1)C(=O)O
InChI	1/C24H28O2/c1-14-12-20-21(24(6,7)16(3)23(20,4)5)13-19(14)15(2)17-8-10-18(11-9-17)22(25)26/h8-13,16H,2H2,1,3-7H3,(H,25,26)/f/h25H
InChI_3D	1S/C24H28O2/c1-14-12-20-21(24(6,7)16(3)23(20,4)5)13-19(14)15(2)17-8-10-18(11-9-17)22(25)26/h8-13,16H,2H2,1,3-7H3,(H,25,26)/t16-/m1/s1
AuxInfo	1/1/N:19,13,20,23,24,21,22,1,2,3,4,6,5,12,14,16,7,8,9,11,10,15,18,17,25,26/E:(4,5)(6,7)(8,9)(10,11)(25,26)/F:19,13,20,23,24,21,22,1,2,3,4,6,5,12,14,16,7,8,9,11,10,15,18,17,26,25/E:(4,5)(6,7)(8,9)(10,11)/rA:54cCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;d5;s5;s6d10;d6s9;;s7s9d13;s8;;s10s16;s11s16;s12;s16;s17;s17;s18;s18;d15;s15;s1;s2;s3;s4;s5;s6;s13;s13;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s26;/rC:-2.3899,2.3656,0;-.6549,2.3706,0;-2.3929,3.3707,0;-.6579,3.3758,0;.868,.5079,0;.868,-1.5037,0;-1.521,1.8706,0;-1.5268,3.881,0;;1.736,0,0;1.736,-1.0071,0;0,-1.0058,0;-2.3827,.3681,0;-1.5181,.8706,0;-1.5298,4.881,0;3.2858,-.5036,0;2.6938,.311,0;2.6938,-1.3184,0;-.8653,-1.507,0;4.0289,.1656,0;2.2871,1.2246,0;4.2093,1.186,0;4.2093,-2.1935,0;2.287,-2.2319,0;-.6652,5.3835,0;-2.3972,5.3784,0;-2.8219,2.1137,0;-.2216,2.1212,0;-2.8273,3.6182,0;-.2249,3.6258,0;.868,1.0079,0;.8677,-2.0037,0;-2.3812,-.1319,0;-2.8164,.6168,0;3.6574,-.8382,0;-.6147,-1.9397,0;-1.1159,-1.0744,0;-1.298,-1.7576,0;3.6943,.5371,0;4.4004,.5002,0;4.3635,-.206,0;1.8304,1.0213,0;2.7439,1.4279,0;2.0838,1.6814,0;3.9593,1.619,0;4.6423,1.436,0;4.4593,.753,0;4.4593,-1.7605,0;3.9593,-2.6265,0;4.6423,-2.4435,0;2.7438,-2.4353,0;1.8302,-2.0285,0;2.0836,-2.6887,0;-2.3987,5.8784,0;
Duplicates	CHEMBL106837_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106837_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106837_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106837_s0.sdf