CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198573 (2541500)

Formula C₁₅H₂₀O₂

MW 232.32

InChIKey IHKDQYUGVSMVGH-WYUMXYHSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 38

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 3

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 0

XLogP3 0

XLogP 2.98

logP 3.6966

PSA 37.3

MR 69.8398

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -101.5557

PM7_Total_Energy_ev -2704.19393

PM7_Electronic_Energy_ev -19225.80925

PM7_Dipole_Debye 1.88415

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.989

PM7_LUMO_Energy_ev 0.365

PM7_COSMO_Area_square_ang 264.36

PM7_COSMO_Volue_cubic_ang 304.47

PM7_Electron_Affinity_ev -0.365

PM7_Ionization_Energy_ev 8.989

PM7_Energy_Gap_ev 9.354

PM7_Global_Hardness_ev 4.677

PM7_Global_Softness_ev 0.21381227282446014

PM7_Chemical_Potential_ev -4.312

PM7_Electronigativity_ev 4.312

PM7_Back_Donation_Energy_ev -1.16925

PM7_Electrophilicity_ev 1.9877425700235194

OPENEYE_Name (2~{R})-2-[(1~{S},4~{R})-4,7-dimethyltetralin-1-yl]propanoic acid

SMILES c1cc(cc2c1C(CCC2C(C(=O)O)C)C)C

Canonical_SMILES OC(=O)[C@@H]([C@@H]1CC[C@H](c2c1cc(C)cc2)C)C

InChI 1/C15H20O2/c1-9-4-6-12-10(2)5-7-13(14(12)8-9)11(3)15(16)17/h4,6,8,10-11,13H,5,7H2,1-3H3,(H,16,17)/f/h16H

InChI_3D 1S/C15H20O2/c1-9-4-6-12-10(2)5-7-13(14(12)8-9)11(3)15(16)17/h4,6,8,10-11,13H,5,7H2,1-3H3,(H,16,17)/t10-,11-,13+/m1/s1

AuxInfo 1/1/N:12,13,14,2,8,1,9,3,6,10,15,4,11,5,7,16,17/E:(16,17)/F:12,13,14,2,8,1,9,3,6,10,15,4,11,5,7,17,16/rA:37cCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;;s8;s4s8;s5s9;s6;s10;;s7s11s14;d7;s7;s1;s2;s3;s8;s8;s9;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s17;/rC:.8679,-.4978,0;;.8679,1.5135,0;1.7371,0,0;1.7358,1.0057,0;0,1.0057,0;2.2348,3.4944,0;3.4748,.0022,0;3.4735,1.0079,0;2.6038,-.4989,0;2.6012,1.5124,0;-.8675,1.5032,0;1.9613,-1.2652,0;.8255,3.6123,0;1.4712,2.8487,0;3.1758,3.1559,0;2.0574,4.4785,0;.8677,-.9978,0;-.4327,-.2506,0;.8679,2.0135,0;3.9672,.0892,0;3.6455,-.4677,0;3.6445,1.4777,0;3.966,.9214,0;2.925,-.8821,0;2.922,1.8959,0;-1.1162,1.0695,0;-.6187,1.9369,0;-1.3012,1.7519,0;2.3444,-1.5864,0;1.5781,-.9439,0;1.64,-1.6483,0;1.2073,3.9351,0;.4437,3.2894,0;.5027,3.9941,0;1.0894,2.5258,0;2.4392,4.8014,0;

Duplicates CHEMBL5198573

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198573.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198573.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198573.sdf

Formula	C₁₅H₂₀O₂
MW	232.32
InChIKey	IHKDQYUGVSMVGH-WYUMXYHSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	38
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	3
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	0
XLogP3	0
XLogP	2.98
logP	3.6966
PSA	37.3
MR	69.8398
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-101.5557
PM7_Total_Energy_ev	-2704.19393
PM7_Electronic_Energy_ev	-19225.80925
PM7_Dipole_Debye	1.88415
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.989
PM7_LUMO_Energy_ev	0.365
PM7_COSMO_Area_square_ang	264.36
PM7_COSMO_Volue_cubic_ang	304.47
PM7_Electron_Affinity_ev	-0.365
PM7_Ionization_Energy_ev	8.989
PM7_Energy_Gap_ev	9.354
PM7_Global_Hardness_ev	4.677
PM7_Global_Softness_ev	0.21381227282446014
PM7_Chemical_Potential_ev	-4.312
PM7_Electronigativity_ev	4.312
PM7_Back_Donation_Energy_ev	-1.16925
PM7_Electrophilicity_ev	1.9877425700235194
OPENEYE_Name	(2~{R})-2-[(1~{S},4~{R})-4,7-dimethyltetralin-1-yl]propanoic acid
SMILES	c1cc(cc2c1C(CCC2C(C(=O)O)C)C)C
Canonical_SMILES	OC(=O)[C@@H]([C@@H]1CC[C@H](c2c1cc(C)cc2)C)C
InChI	1/C15H20O2/c1-9-4-6-12-10(2)5-7-13(14(12)8-9)11(3)15(16)17/h4,6,8,10-11,13H,5,7H2,1-3H3,(H,16,17)/f/h16H
InChI_3D	1S/C15H20O2/c1-9-4-6-12-10(2)5-7-13(14(12)8-9)11(3)15(16)17/h4,6,8,10-11,13H,5,7H2,1-3H3,(H,16,17)/t10-,11-,13+/m1/s1
AuxInfo	1/1/N:12,13,14,2,8,1,9,3,6,10,15,4,11,5,7,16,17/E:(16,17)/F:12,13,14,2,8,1,9,3,6,10,15,4,11,5,7,17,16/rA:37cCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;;s8;s4s8;s5s9;s6;s10;;s7s11s14;d7;s7;s1;s2;s3;s8;s8;s9;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s17;/rC:.8679,-.4978,0;;.8679,1.5135,0;1.7371,0,0;1.7358,1.0057,0;0,1.0057,0;2.2348,3.4944,0;3.4748,.0022,0;3.4735,1.0079,0;2.6038,-.4989,0;2.6012,1.5124,0;-.8675,1.5032,0;1.9613,-1.2652,0;.8255,3.6123,0;1.4712,2.8487,0;3.1758,3.1559,0;2.0574,4.4785,0;.8677,-.9978,0;-.4327,-.2506,0;.8679,2.0135,0;3.9672,.0892,0;3.6455,-.4677,0;3.6445,1.4777,0;3.966,.9214,0;2.925,-.8821,0;2.922,1.8959,0;-1.1162,1.0695,0;-.6187,1.9369,0;-1.3012,1.7519,0;2.3444,-1.5864,0;1.5781,-.9439,0;1.64,-1.6483,0;1.2073,3.9351,0;.4437,3.2894,0;.5027,3.9941,0;1.0894,2.5258,0;2.4392,4.8014,0;
Duplicates	CHEMBL5198573
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198573.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198573.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198573.sdf