CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192325 (2534700)

Formula C₁₅H₂₄O₂

MW 236.35

InChIKey JYGAZEJXUVDYHI-WYUMXYHSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 42

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 2.58

logP 3.7257

PSA 37.3

MR 71.2888

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -123.44528

PM7_Total_Energy_ev -2758.45245

PM7_Electronic_Energy_ev -20507.80549

PM7_Dipole_Debye 2.27629

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.234

PM7_LUMO_Energy_ev 0.917

PM7_COSMO_Area_square_ang 271.71

PM7_COSMO_Volue_cubic_ang 319.26

PM7_Electron_Affinity_ev -0.917

PM7_Ionization_Energy_ev 9.234

PM7_Energy_Gap_ev 10.151

PM7_Global_Hardness_ev 5.0755

PM7_Global_Softness_ev 0.19702492365284208

PM7_Chemical_Potential_ev -4.1585

PM7_Electronigativity_ev 4.1585

PM7_Back_Donation_Energy_ev -1.268875

PM7_Electrophilicity_ev 1.7035880455127574

OPENEYE_Name (2~{R})-2-[(1~{R},4~{R},4~{a}~{S},8~{a}~{S})-4,7-dimethyl-1,2,3,4,4~{a},5,6,8~{a}-octahydronaphthalen-1-yl]propanoic acid

SMILES C1=C(CCC2C1C(CCC2C)C(C(=O)O)C)C

Canonical_SMILES OC(=O)[C@@H]([C@@H]1CC[C@H]([C@H]2[C@@H]1C=C(C)CC2)C)C

InChI 1/C15H24O2/c1-9-4-6-12-10(2)5-7-13(14(12)8-9)11(3)15(16)17/h8,10-14H,4-7H2,1-3H3,(H,16,17)/f/h16H

InChI_3D 1S/C15H24O2/c1-9-4-6-12-10(2)5-7-13(14(12)8-9)11(3)15(16)17/h8,10-14H,4-7H2,1-3H3,(H,16,17)/t10-,11-,12+,13+,14+/m1/s1

AuxInfo 1/1/N:12,13,14,4,7,5,6,1,2,11,15,9,10,8,3,16,17/E:(16,17)/F:12,13,14,4,7,5,6,1,2,11,15,9,10,8,3,17,16/rA:41cCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s2;s4;;s6;s1;s5s8;s6s8;s7s9;s2;s11;;s3s10s14;d3;s3;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s17;/rC:.8679,-.4978,0;;2.9615,-2.4825,0;0,1.0057,0;.8679,1.5135,0;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;-.8653,-.5012,0;3.2428,2.2794,0;4.3702,-2.6066,0;3.7279,-1.8401,0;2.022,-2.1399,0;3.1345,-3.4674,0;.8677,-.9978,0;-.4922,.9179,0;-.1728,1.4749,0;.5458,1.8959,0;1.19,1.8959,0;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;2.2783,1.8942,0;-.6147,-.9339,0;-1.1159,-.0686,0;-1.298,-.7518,0;3.6263,1.9586,0;2.8593,2.6002,0;3.5636,2.6629,0;4.7534,-2.2854,0;3.987,-2.9277,0;4.6914,-2.9898,0;4.1111,-1.519,0;2.7513,-3.7886,0;

Duplicates CHEMBL5192325

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192325.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192325.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192325.sdf

Formula	C₁₅H₂₄O₂
MW	236.35
InChIKey	JYGAZEJXUVDYHI-WYUMXYHSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	42
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	2.58
logP	3.7257
PSA	37.3
MR	71.2888
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-123.44528
PM7_Total_Energy_ev	-2758.45245
PM7_Electronic_Energy_ev	-20507.80549
PM7_Dipole_Debye	2.27629
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.234
PM7_LUMO_Energy_ev	0.917
PM7_COSMO_Area_square_ang	271.71
PM7_COSMO_Volue_cubic_ang	319.26
PM7_Electron_Affinity_ev	-0.917
PM7_Ionization_Energy_ev	9.234
PM7_Energy_Gap_ev	10.151
PM7_Global_Hardness_ev	5.0755
PM7_Global_Softness_ev	0.19702492365284208
PM7_Chemical_Potential_ev	-4.1585
PM7_Electronigativity_ev	4.1585
PM7_Back_Donation_Energy_ev	-1.268875
PM7_Electrophilicity_ev	1.7035880455127574
OPENEYE_Name	(2~{R})-2-[(1~{R},4~{R},4~{a}~{S},8~{a}~{S})-4,7-dimethyl-1,2,3,4,4~{a},5,6,8~{a}-octahydronaphthalen-1-yl]propanoic acid
SMILES	C1=C(CCC2C1C(CCC2C)C(C(=O)O)C)C
Canonical_SMILES	OC(=O)[C@@H]([C@@H]1CC[C@H]([C@H]2[C@@H]1C=C(C)CC2)C)C
InChI	1/C15H24O2/c1-9-4-6-12-10(2)5-7-13(14(12)8-9)11(3)15(16)17/h8,10-14H,4-7H2,1-3H3,(H,16,17)/f/h16H
InChI_3D	1S/C15H24O2/c1-9-4-6-12-10(2)5-7-13(14(12)8-9)11(3)15(16)17/h8,10-14H,4-7H2,1-3H3,(H,16,17)/t10-,11-,12+,13+,14+/m1/s1
AuxInfo	1/1/N:12,13,14,4,7,5,6,1,2,11,15,9,10,8,3,16,17/E:(16,17)/F:12,13,14,4,7,5,6,1,2,11,15,9,10,8,3,17,16/rA:41cCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s2;s4;;s6;s1;s5s8;s6s8;s7s9;s2;s11;;s3s10s14;d3;s3;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s17;/rC:.8679,-.4978,0;;2.9615,-2.4825,0;0,1.0057,0;.8679,1.5135,0;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;-.8653,-.5012,0;3.2428,2.2794,0;4.3702,-2.6066,0;3.7279,-1.8401,0;2.022,-2.1399,0;3.1345,-3.4674,0;.8677,-.9978,0;-.4922,.9179,0;-.1728,1.4749,0;.5458,1.8959,0;1.19,1.8959,0;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;2.2783,1.8942,0;-.6147,-.9339,0;-1.1159,-.0686,0;-1.298,-.7518,0;3.6263,1.9586,0;2.8593,2.6002,0;3.5636,2.6629,0;4.7534,-2.2854,0;3.987,-2.9277,0;4.6914,-2.9898,0;4.1111,-1.519,0;2.7513,-3.7886,0;
Duplicates	CHEMBL5192325
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192325.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192325.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192325.sdf