CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181057_s0 (96765)

Formula C₁₃H₂₀O₂

MW 208.3

InChIKey ACQRUPZAAPLQQP-YHMJCDSINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 36

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 2

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 2.64

logP 3.2337

PSA 37.3

MR 61.1548

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -106.34113

PM7_Total_Energy_ev -2458.25517

PM7_Electronic_Energy_ev -17079.71125

PM7_Dipole_Debye 2.62771

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.979

PM7_LUMO_Energy_ev -0.117

PM7_COSMO_Area_square_ang 232.18

PM7_COSMO_Volue_cubic_ang 274.38

PM7_Electron_Affinity_ev 0.117

PM7_Ionization_Energy_ev 9.979

PM7_Energy_Gap_ev 9.862

PM7_Global_Hardness_ev 4.931

PM7_Global_Softness_ev 0.2027986209693774

PM7_Chemical_Potential_ev -5.048

PM7_Electronigativity_ev 5.048

PM7_Back_Donation_Energy_ev -1.23275

PM7_Electrophilicity_ev 2.583888055161225

OPENEYE_Name (3~{a}~{S},7~{a}~{R})-4,4,7~{a}-trimethyl-3~{a},5,6,7-tetrahydro-3~{H}-indene-1-carboxylic acid

SMILES C1=C(C2(CCCC(C2C1)(C)C)C)C(=O)O

Canonical_SMILES OC(=O)C1=CC[C@@H]2[C@@]1(C)CCCC2(C)C

InChI 1/C13H20O2/c1-12(2)7-4-8-13(3)9(11(14)15)5-6-10(12)13/h5,10H,4,6-8H2,1-3H3,(H,14,15)/f/h14H

InChI_3D 1S/C13H20O2/c1-12(2)7-4-8-13(3)9(11(14)15)5-6-10(12)13/h5,10H,4,6-8H2,1-3H3,(H,14,15)/t10-,13-/m0/s1

AuxInfo 1/1/N:12,13,11,5,1,4,7,6,2,8,3,10,9,14,15/E:(1,2)(14,15)/F:12,13,11,5,1,4,7,6,2,8,3,10,9,15,14/E:(1,2)/rA:35cCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;s1;;s5;s5;s4;s2s6s8;s7s8;s9;s10;s10;d3;s3;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s11;s11;s11;s12;s12;s12;s13;s13;s13;s15;/rC:3.2858,.5022,0;2.6938,-.3126,0;3.2345,-1.977,0;2.6938,1.3168,0;;.868,-.4979,0;0,1.0058,0;1.736,1.0058,0;1.736,-.0013,0;.868,1.5137,0;1.9154,-1.7421,0;-.2595,2.8521,0;1.9955,2.8521,0;2.5653,-2.7201,0;4.2126,-2.1849,0;3.7858,.5022,0;2.4905,1.7736,0;3.1268,1.5668,0;-.1701,-.4702,0;-.4925,.0864,0;1.1887,-.8815,0;.5468,-.8811,0;-.4922,.918,0;-.1728,1.475,0;1.3023,.7571,0;2.4128,-1.6908,0;1.4181,-1.7933,0;1.9667,-2.2394,0;.1229,3.1742,0;-.5816,3.2345,0;-.6419,2.53,0;2.3779,2.53,0;1.6131,3.1742,0;2.3176,3.2345,0;4.3671,-2.6605,0;

Duplicates ChEBI181057_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181057_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181057_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181057_s0.sdf

Formula	C₁₃H₂₀O₂
MW	208.3
InChIKey	ACQRUPZAAPLQQP-YHMJCDSINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	36
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	2
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	2.64
logP	3.2337
PSA	37.3
MR	61.1548
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-106.34113
PM7_Total_Energy_ev	-2458.25517
PM7_Electronic_Energy_ev	-17079.71125
PM7_Dipole_Debye	2.62771
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.979
PM7_LUMO_Energy_ev	-0.117
PM7_COSMO_Area_square_ang	232.18
PM7_COSMO_Volue_cubic_ang	274.38
PM7_Electron_Affinity_ev	0.117
PM7_Ionization_Energy_ev	9.979
PM7_Energy_Gap_ev	9.862
PM7_Global_Hardness_ev	4.931
PM7_Global_Softness_ev	0.2027986209693774
PM7_Chemical_Potential_ev	-5.048
PM7_Electronigativity_ev	5.048
PM7_Back_Donation_Energy_ev	-1.23275
PM7_Electrophilicity_ev	2.583888055161225
OPENEYE_Name	(3~{a}~{S},7~{a}~{R})-4,4,7~{a}-trimethyl-3~{a},5,6,7-tetrahydro-3~{H}-indene-1-carboxylic acid
SMILES	C1=C(C2(CCCC(C2C1)(C)C)C)C(=O)O
Canonical_SMILES	OC(=O)C1=CC[C@@H]2[C@@]1(C)CCCC2(C)C
InChI	1/C13H20O2/c1-12(2)7-4-8-13(3)9(11(14)15)5-6-10(12)13/h5,10H,4,6-8H2,1-3H3,(H,14,15)/f/h14H
InChI_3D	1S/C13H20O2/c1-12(2)7-4-8-13(3)9(11(14)15)5-6-10(12)13/h5,10H,4,6-8H2,1-3H3,(H,14,15)/t10-,13-/m0/s1
AuxInfo	1/1/N:12,13,11,5,1,4,7,6,2,8,3,10,9,14,15/E:(1,2)(14,15)/F:12,13,11,5,1,4,7,6,2,8,3,10,9,15,14/E:(1,2)/rA:35cCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;s1;;s5;s5;s4;s2s6s8;s7s8;s9;s10;s10;d3;s3;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s11;s11;s11;s12;s12;s12;s13;s13;s13;s15;/rC:3.2858,.5022,0;2.6938,-.3126,0;3.2345,-1.977,0;2.6938,1.3168,0;;.868,-.4979,0;0,1.0058,0;1.736,1.0058,0;1.736,-.0013,0;.868,1.5137,0;1.9154,-1.7421,0;-.2595,2.8521,0;1.9955,2.8521,0;2.5653,-2.7201,0;4.2126,-2.1849,0;3.7858,.5022,0;2.4905,1.7736,0;3.1268,1.5668,0;-.1701,-.4702,0;-.4925,.0864,0;1.1887,-.8815,0;.5468,-.8811,0;-.4922,.918,0;-.1728,1.475,0;1.3023,.7571,0;2.4128,-1.6908,0;1.4181,-1.7933,0;1.9667,-2.2394,0;.1229,3.1742,0;-.5816,3.2345,0;-.6419,2.53,0;2.3779,2.53,0;1.6131,3.1742,0;2.3176,3.2345,0;4.3671,-2.6605,0;
Duplicates	ChEBI181057_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181057_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181057_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181057_s0.sdf