CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101666 (1782)

Formula C₂₅H₃₀O₃

MW 378.51

InChIKey SWBYVNBRVWWFJT-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 60

Rotat_Bonds 5

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 6.23

logP 6.0882

PSA 54.37

MR 114.282

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -128.70474

PM7_Total_Energy_ev -4362.84858

PM7_Electronic_Energy_ev -38954.76065

PM7_Dipole_Debye 4.67947

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.279

PM7_LUMO_Energy_ev -1.22

PM7_COSMO_Area_square_ang 400.06

PM7_COSMO_Volue_cubic_ang 497.94

PM7_Electron_Affinity_ev 1.22

PM7_Ionization_Energy_ev 9.279

PM7_Energy_Gap_ev 8.059

PM7_Global_Hardness_ev 4.0295

PM7_Global_Softness_ev 0.24816974810770567

PM7_Chemical_Potential_ev -5.2495

PM7_Electronigativity_ev 5.2495

PM7_Back_Donation_Energy_ev -1.007375

PM7_Electrophilicity_ev 3.4194379265417547

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

SMILES c1cc(ccc1C(=O)c2cc3c(cc2C(C)C)C(CCC3(C)C)(C)C)C(=O)O

Canonical_SMILES O=C(c1cc2c(cc1C(C)C)C(C)(C)CCC2(C)C)c1ccc(cc1)C(=O)O

InChI 1/C25H30O3/c1-15(2)18-13-20-21(25(5,6)12-11-24(20,3)4)14-19(18)22(26)16-7-9-17(10-8-16)23(27)28/h7-10,13-15H,11-12H2,1-6H3,(H,27,28)/f/h27H

InChI_3D 1S/C25H30O3/c1-15(2)18-13-20-21(25(5,6)12-11-24(20,3)4)14-19(18)22(26)16-7-9-17(10-8-16)23(27)28/h7-10,13-15H,11-12H2,1-6H3,(H,27,28)

AuxInfo 1/1/N:23,24,21,22,19,20,1,2,3,4,16,15,6,5,25,7,8,12,9,11,10,13,14,18,17,26,27,28/E:(1,2)(3,4)(5,6)(7,8)(9,10)(27,28)/F:23,24,21,22,19,20,1,2,3,4,16,15,6,5,25,7,8,12,9,11,10,13,14,18,17,26,28,27/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;d5;s5;s6d10;d6s9;s7s9;s8;;s15;s10s15;s11s16;s17;s17;s18;s18;;;s12s23s24;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;s24;s24;s24;s25;s28;/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;-.37,2.3707,0;-1.7349,2.0007,0;-.8675,1.5032,0;-1.732,-.0025,0;.0082,-5.7604,0;-1.7239,-5.7629,0;-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;-.8037,2.6194,0;.0638,2.1219,0;-.1212,2.8044,0;-1.9837,1.567,0;-1.4862,2.4344,0;-2.1687,2.2494,0;-1.1162,1.0695,0;-1.7232,-6.2629,0;

Duplicates CHEMBL101666

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101666.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101666.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101666.sdf

Formula	C₂₅H₃₀O₃
MW	378.51
InChIKey	SWBYVNBRVWWFJT-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	60
Rotat_Bonds	5
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	6.23
logP	6.0882
PSA	54.37
MR	114.282
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-128.70474
PM7_Total_Energy_ev	-4362.84858
PM7_Electronic_Energy_ev	-38954.76065
PM7_Dipole_Debye	4.67947
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.279
PM7_LUMO_Energy_ev	-1.22
PM7_COSMO_Area_square_ang	400.06
PM7_COSMO_Volue_cubic_ang	497.94
PM7_Electron_Affinity_ev	1.22
PM7_Ionization_Energy_ev	9.279
PM7_Energy_Gap_ev	8.059
PM7_Global_Hardness_ev	4.0295
PM7_Global_Softness_ev	0.24816974810770567
PM7_Chemical_Potential_ev	-5.2495
PM7_Electronigativity_ev	5.2495
PM7_Back_Donation_Energy_ev	-1.007375
PM7_Electrophilicity_ev	3.4194379265417547
OPENEYE_Name	4-(7-isopropyl-1,1,4,4-tetramethyl-tetralin-6-carbonyl)benzoic acid
SMILES	c1cc(ccc1C(=O)c2cc3c(cc2C(C)C)C(CCC3(C)C)(C)C)C(=O)O
Canonical_SMILES	O=C(c1cc2c(cc1C(C)C)C(C)(C)CCC2(C)C)c1ccc(cc1)C(=O)O
InChI	1/C25H30O3/c1-15(2)18-13-20-21(25(5,6)12-11-24(20,3)4)14-19(18)22(26)16-7-9-17(10-8-16)23(27)28/h7-10,13-15H,11-12H2,1-6H3,(H,27,28)/f/h27H
InChI_3D	1S/C25H30O3/c1-15(2)18-13-20-21(25(5,6)12-11-24(20,3)4)14-19(18)22(26)16-7-9-17(10-8-16)23(27)28/h7-10,13-15H,11-12H2,1-6H3,(H,27,28)
AuxInfo	1/1/N:23,24,21,22,19,20,1,2,3,4,16,15,6,5,25,7,8,12,9,11,10,13,14,18,17,26,27,28/E:(1,2)(3,4)(5,6)(7,8)(9,10)(27,28)/F:23,24,21,22,19,20,1,2,3,4,16,15,6,5,25,7,8,12,9,11,10,13,14,18,17,26,28,27/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;d5;s5;s6d10;d6s9;s7s9;s8;;s15;s10s15;s11s16;s17;s17;s18;s18;;;s12s23s24;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;s24;s24;s24;s25;s28;/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;-.37,2.3707,0;-1.7349,2.0007,0;-.8675,1.5032,0;-1.732,-.0025,0;.0082,-5.7604,0;-1.7239,-5.7629,0;-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;-.8037,2.6194,0;.0638,2.1219,0;-.1212,2.8044,0;-1.9837,1.567,0;-1.4862,2.4344,0;-2.1687,2.2494,0;-1.1162,1.0695,0;-1.7232,-6.2629,0;
Duplicates	CHEMBL101666
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101666.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101666.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101666.sdf