CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101712 (1838)

Formula C₂₂H₂₃BrO₃

MW 415.33

InChIKey OEYIMBQHYPIFJN-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 51

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 5.95

logP 5.7273

PSA 54.37

MR 107.402

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -105.06445

PM7_Total_Energy_ev -4121.77671

PM7_Electronic_Energy_ev -33569.21618

PM7_Dipole_Debye 5.87462

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.457

PM7_LUMO_Energy_ev -1.232

PM7_COSMO_Area_square_ang 377.23

PM7_COSMO_Volue_cubic_ang 455.4

PM7_Electron_Affinity_ev 1.232

PM7_Ionization_Energy_ev 9.457

PM7_Energy_Gap_ev 8.225

PM7_Global_Hardness_ev 4.1125

PM7_Global_Softness_ev 0.24316109422492402

PM7_Chemical_Potential_ev -5.3445

PM7_Electronigativity_ev 5.3445

PM7_Back_Donation_Energy_ev -1.028125

PM7_Electrophilicity_ev 3.4727878723404255

OPENEYE_Name 4-(7-bromo-1,1,4,4-tetramethyl-tetralin-6-carbonyl)benzoic acid

SMILES c1cc(ccc1C(=O)c2cc3c(cc2Br)C(CCC3(C)C)(C)C)C(=O)O

Canonical_SMILES Brc1cc2c(cc1C(=O)c1ccc(cc1)C(=O)O)C(C)(C)CCC2(C)C

InChI 1/C22H23BrO3/c1-21(2)9-10-22(3,4)17-12-18(23)15(11-16(17)21)19(24)13-5-7-14(8-6-13)20(25)26/h5-8,11-12H,9-10H2,1-4H3,(H,25,26)/f/h25H

InChI_3D 1S/C22H23BrO3/c1-21(2)9-10-22(3,4)17-12-18(23)15(11-16(17)21)19(24)13-5-7-14(8-6-13)20(25)26/h5-8,11-12H,9-10H2,1-4H3,(H,25,26)

AuxInfo 1/1/N:19,20,21,22,1,2,3,4,15,16,5,6,7,8,9,10,11,12,13,14,17,18,26,23,24,25/E:(1,2)(3,4)(5,6)(7,8)(25,26)/F:19,20,21,22,1,2,3,4,15,16,5,6,7,8,9,10,11,12,13,14,17,18,26,23,25,24/E:(1,2)(3,4)(5,6)(7,8)/rA:49nCCCCCCCCCCCCCCCCCCCCCCOOOBrHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;d5;s5;s6d10;d6s9;s7s9;s8;;s15;s10s15;s11s16;s17;s17;s18;s18;d13;d14;s14;s12;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s25;/rC:-1.7296,-2.75,0;.0054,-2.7475,0;-1.7282,-3.7552,0;.0068,-3.7527,0;.8679,-.4978,0;.8679,1.5135,0;-.8628,-2.2512,0;-.86,-4.2616,0;;1.7371,0,0;1.7358,1.0057,0;0,1.0057,0;-.8653,-.5012,0;-.8586,-5.2616,0;3.4748,.0022,0;3.4735,1.0079,0;2.6038,-.4989,0;2.6012,1.5124,0;3.7279,-1.8401,0;1.9613,-1.2652,0;1.9555,2.276,0;3.724,2.8547,0;-1.732,-.0025,0;.0082,-5.7604,0;-1.7239,-5.7629,0;-.8675,1.5032,0;-2.1626,-2.4999,0;.4377,-2.4963,0;-2.1616,-4.0045,0;.4409,-4.0008,0;.8677,-.9978,0;.8679,2.0135,0;3.9672,.0892,0;3.6455,-.4677,0;3.6445,1.4777,0;3.966,.9214,0;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;-1.7232,-6.2629,0;

Duplicates CHEMBL101712

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101712.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101712.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101712.sdf

Formula	C₂₂H₂₃BrO₃
MW	415.33
InChIKey	OEYIMBQHYPIFJN-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	51
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	5.95
logP	5.7273
PSA	54.37
MR	107.402
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-105.06445
PM7_Total_Energy_ev	-4121.77671
PM7_Electronic_Energy_ev	-33569.21618
PM7_Dipole_Debye	5.87462
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.457
PM7_LUMO_Energy_ev	-1.232
PM7_COSMO_Area_square_ang	377.23
PM7_COSMO_Volue_cubic_ang	455.4
PM7_Electron_Affinity_ev	1.232
PM7_Ionization_Energy_ev	9.457
PM7_Energy_Gap_ev	8.225
PM7_Global_Hardness_ev	4.1125
PM7_Global_Softness_ev	0.24316109422492402
PM7_Chemical_Potential_ev	-5.3445
PM7_Electronigativity_ev	5.3445
PM7_Back_Donation_Energy_ev	-1.028125
PM7_Electrophilicity_ev	3.4727878723404255
OPENEYE_Name	4-(7-bromo-1,1,4,4-tetramethyl-tetralin-6-carbonyl)benzoic acid
SMILES	c1cc(ccc1C(=O)c2cc3c(cc2Br)C(CCC3(C)C)(C)C)C(=O)O
Canonical_SMILES	Brc1cc2c(cc1C(=O)c1ccc(cc1)C(=O)O)C(C)(C)CCC2(C)C
InChI	1/C22H23BrO3/c1-21(2)9-10-22(3,4)17-12-18(23)15(11-16(17)21)19(24)13-5-7-14(8-6-13)20(25)26/h5-8,11-12H,9-10H2,1-4H3,(H,25,26)/f/h25H
InChI_3D	1S/C22H23BrO3/c1-21(2)9-10-22(3,4)17-12-18(23)15(11-16(17)21)19(24)13-5-7-14(8-6-13)20(25)26/h5-8,11-12H,9-10H2,1-4H3,(H,25,26)
AuxInfo	1/1/N:19,20,21,22,1,2,3,4,15,16,5,6,7,8,9,10,11,12,13,14,17,18,26,23,24,25/E:(1,2)(3,4)(5,6)(7,8)(25,26)/F:19,20,21,22,1,2,3,4,15,16,5,6,7,8,9,10,11,12,13,14,17,18,26,23,25,24/E:(1,2)(3,4)(5,6)(7,8)/rA:49nCCCCCCCCCCCCCCCCCCCCCCOOOBrHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;d5;s5;s6d10;d6s9;s7s9;s8;;s15;s10s15;s11s16;s17;s17;s18;s18;d13;d14;s14;s12;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s25;/rC:-1.7296,-2.75,0;.0054,-2.7475,0;-1.7282,-3.7552,0;.0068,-3.7527,0;.8679,-.4978,0;.8679,1.5135,0;-.8628,-2.2512,0;-.86,-4.2616,0;;1.7371,0,0;1.7358,1.0057,0;0,1.0057,0;-.8653,-.5012,0;-.8586,-5.2616,0;3.4748,.0022,0;3.4735,1.0079,0;2.6038,-.4989,0;2.6012,1.5124,0;3.7279,-1.8401,0;1.9613,-1.2652,0;1.9555,2.276,0;3.724,2.8547,0;-1.732,-.0025,0;.0082,-5.7604,0;-1.7239,-5.7629,0;-.8675,1.5032,0;-2.1626,-2.4999,0;.4377,-2.4963,0;-2.1616,-4.0045,0;.4409,-4.0008,0;.8677,-.9978,0;.8679,2.0135,0;3.9672,.0892,0;3.6455,-.4677,0;3.6445,1.4777,0;3.966,.9214,0;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;-1.7232,-6.2629,0;
Duplicates	CHEMBL101712
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101712.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101712.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101712.sdf