CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187517 (2529440)

Formula C₁₅H₂₂O₂

MW 234.34

InChIKey UOUUTZFKBNCKIN-WYUMXYHSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 40

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 5

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 2.5

logP 3.5017

PSA 37.3

MR 70.8148

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -100.00914

PM7_Total_Energy_ev -2730.78988

PM7_Electronic_Energy_ev -19758.60454

PM7_Dipole_Debye 1.71017

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.853

PM7_LUMO_Energy_ev 0.312

PM7_COSMO_Area_square_ang 271.34

PM7_COSMO_Volue_cubic_ang 313.99

PM7_Electron_Affinity_ev -0.312

PM7_Ionization_Energy_ev 8.853

PM7_Energy_Gap_ev 9.165

PM7_Global_Hardness_ev 4.5825

PM7_Global_Softness_ev 0.2182214948172395

PM7_Chemical_Potential_ev -4.2705

PM7_Electronigativity_ev 4.2705

PM7_Back_Donation_Energy_ev -1.145625

PM7_Electrophilicity_ev 1.9898712765957447

OPENEYE_Name (2~{R})-2-[(1~{R},4~{R},4~{a}~{R},8~{a}~{R})-4,7-dimethyl-1,2,3,4,4~{a},8~{a}-hexahydronaphthalen-1-yl]propanoic acid

SMILES C1=CC2C(C=C1C)C(CCC2C)C(C(=O)O)C

Canonical_SMILES OC(=O)[C@@H]([C@@H]1CC[C@H]([C@H]2[C@@H]1C=C(C)C=C2)C)C

InChI 1/C15H22O2/c1-9-4-6-12-10(2)5-7-13(14(12)8-9)11(3)15(16)17/h4,6,8,10-14H,5,7H2,1-3H3,(H,16,17)/f/h16H

InChI_3D 1S/C15H22O2/c1-9-4-6-12-10(2)5-7-13(14(12)8-9)11(3)15(16)17/h4,6,8,10-14H,5,7H2,1-3H3,(H,16,17)/t10-,11-,12+,13+,14+/m1/s1

AuxInfo 1/1/N:12,13,14,1,6,2,7,3,4,10,15,8,11,9,5,16,17/E:(16,17)/F:12,13,14,1,6,2,7,3,4,10,15,8,11,9,5,17,16/rA:39cCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;;s6;s2;s3s8;s6s8;s7s9;s4;s10;;s5s11s14;d5;s5;s1;s2;s3;s6;s6;s7;s7;s8;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s17;/rC:;.8679,-.4978,0;.8679,1.5135,0;0,1.0057,0;2.2348,3.4944,0;3.4748,.0022,0;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0057,0;2.6038,-.4989,0;2.6012,1.5124,0;-.8675,1.5032,0;3.7279,-1.8401,0;.8255,3.6123,0;1.4712,2.8487,0;3.1758,3.1559,0;2.0574,4.4785,0;-.4327,-.2506,0;.8677,-.9978,0;.8679,2.0135,0;3.9672,.0892,0;3.6455,-.4677,0;3.6445,1.4777,0;3.966,.9214,0;1.3044,.2505,0;2.1697,.7573,0;2.2825,-.882,0;2.922,1.8959,0;-1.1162,1.0695,0;-1.3012,1.7519,0;-.6187,1.9369,0;4.1111,-1.519,0;3.3447,-2.1613,0;4.0491,-2.2234,0;.4437,3.2894,0;1.2073,3.9351,0;.5027,3.9941,0;1.0894,2.5258,0;2.4392,4.8014,0;

Duplicates CHEMBL5187517

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187517.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187517.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187517.sdf

Formula	C₁₅H₂₂O₂
MW	234.34
InChIKey	UOUUTZFKBNCKIN-WYUMXYHSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	40
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	5
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	2.5
logP	3.5017
PSA	37.3
MR	70.8148
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-100.00914
PM7_Total_Energy_ev	-2730.78988
PM7_Electronic_Energy_ev	-19758.60454
PM7_Dipole_Debye	1.71017
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.853
PM7_LUMO_Energy_ev	0.312
PM7_COSMO_Area_square_ang	271.34
PM7_COSMO_Volue_cubic_ang	313.99
PM7_Electron_Affinity_ev	-0.312
PM7_Ionization_Energy_ev	8.853
PM7_Energy_Gap_ev	9.165
PM7_Global_Hardness_ev	4.5825
PM7_Global_Softness_ev	0.2182214948172395
PM7_Chemical_Potential_ev	-4.2705
PM7_Electronigativity_ev	4.2705
PM7_Back_Donation_Energy_ev	-1.145625
PM7_Electrophilicity_ev	1.9898712765957447
OPENEYE_Name	(2~{R})-2-[(1~{R},4~{R},4~{a}~{R},8~{a}~{R})-4,7-dimethyl-1,2,3,4,4~{a},8~{a}-hexahydronaphthalen-1-yl]propanoic acid
SMILES	C1=CC2C(C=C1C)C(CCC2C)C(C(=O)O)C
Canonical_SMILES	OC(=O)[C@@H]([C@@H]1CC[C@H]([C@H]2[C@@H]1C=C(C)C=C2)C)C
InChI	1/C15H22O2/c1-9-4-6-12-10(2)5-7-13(14(12)8-9)11(3)15(16)17/h4,6,8,10-14H,5,7H2,1-3H3,(H,16,17)/f/h16H
InChI_3D	1S/C15H22O2/c1-9-4-6-12-10(2)5-7-13(14(12)8-9)11(3)15(16)17/h4,6,8,10-14H,5,7H2,1-3H3,(H,16,17)/t10-,11-,12+,13+,14+/m1/s1
AuxInfo	1/1/N:12,13,14,1,6,2,7,3,4,10,15,8,11,9,5,16,17/E:(16,17)/F:12,13,14,1,6,2,7,3,4,10,15,8,11,9,5,17,16/rA:39cCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;;s6;s2;s3s8;s6s8;s7s9;s4;s10;;s5s11s14;d5;s5;s1;s2;s3;s6;s6;s7;s7;s8;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s17;/rC:;.8679,-.4978,0;.8679,1.5135,0;0,1.0057,0;2.2348,3.4944,0;3.4748,.0022,0;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0057,0;2.6038,-.4989,0;2.6012,1.5124,0;-.8675,1.5032,0;3.7279,-1.8401,0;.8255,3.6123,0;1.4712,2.8487,0;3.1758,3.1559,0;2.0574,4.4785,0;-.4327,-.2506,0;.8677,-.9978,0;.8679,2.0135,0;3.9672,.0892,0;3.6455,-.4677,0;3.6445,1.4777,0;3.966,.9214,0;1.3044,.2505,0;2.1697,.7573,0;2.2825,-.882,0;2.922,1.8959,0;-1.1162,1.0695,0;-1.3012,1.7519,0;-.6187,1.9369,0;4.1111,-1.519,0;3.3447,-2.1613,0;4.0491,-2.2234,0;.4437,3.2894,0;1.2073,3.9351,0;.5027,3.9941,0;1.0894,2.5258,0;2.4392,4.8014,0;
Duplicates	CHEMBL5187517
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187517.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187517.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187517.sdf