CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181533_s0 (97056)

Formula C₁₄H₂₂O₃

MW 238.33

InChIKey LQZXAHKUYJVAAR-WYUMXYHSNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 40

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 3

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.87

logP 2.5946

PSA 57.53

MR 67.1236

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -153.73235

PM7_Total_Energy_ev -2903.45487

PM7_Electronic_Energy_ev -21023.40654

PM7_Dipole_Debye 2.65958

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.25

PM7_LUMO_Energy_ev -0.329

PM7_COSMO_Area_square_ang 256.17

PM7_COSMO_Volue_cubic_ang 303.86

PM7_Electron_Affinity_ev 0.329

PM7_Ionization_Energy_ev 10.25

PM7_Energy_Gap_ev 9.921

PM7_Global_Hardness_ev 4.9605

PM7_Global_Softness_ev 0.20159258139300473

PM7_Chemical_Potential_ev -5.2895

PM7_Electronigativity_ev 5.2895

PM7_Back_Donation_Energy_ev -1.240125

PM7_Electrophilicity_ev 2.82016029130128

OPENEYE_Name (3~{S},4~{a}~{S},8~{a}~{S})-3-hydroxy-5,5,8~{a}-trimethyl-3,4,4~{a},6,7,8-hexahydronaphthalene-2-carboxylic acid

SMILES C1=C(C(CC2C1(CCCC2(C)C)C)O)C(=O)O

Canonical_SMILES O[C@H]1C[C@@H]2[C@@](C=C1C(=O)O)(C)CCCC2(C)C

InChI 1/C14H22O3/c1-13(2)5-4-6-14(3)8-9(12(16)17)10(15)7-11(13)14/h8,10-11,15H,4-7H2,1-3H3,(H,16,17)/f/h16H

InChI_3D 1S/C14H22O3/c1-13(2)5-4-6-14(3)8-9(12(16)17)10(15)7-11(13)14/h8,10-11,15H,4-7H2,1-3H3,(H,16,17)/t10-,11-,14-/m0/s1

AuxInfo 1/1/N:13,14,12,4,6,5,7,1,2,8,9,3,11,10,17,15,16/E:(1,2)(16,17)/F:13,14,12,4,6,5,7,1,2,8,9,3,11,10,17,16,15/E:(1,2)/rA:39cCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;s4;s4;;s2s7;s7;s1s5s9;s6s9;s10;s11;s11;d3;s3;s8;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s14;s16;s17;/rC:-2.6069,-.5,0;-3.4748,-.0022,0;-4.3401,-.5034,0;;-.871,-.5011,0;-.0013,1.0057,0;-2.6069,1.5113,0;-3.4748,1.0035,0;-1.739,1.0035,0;-1.7377,-.0022,0;-.8736,1.5102,0;-2.6032,.4988,0;-1.5193,2.2738,0;.2492,2.8525,0;-5.2068,-.0047,0;-4.3387,-1.5034,0;-4.4593,.828,0;-2.6071,-1,0;.4924,.087,0;.1707,-.4699,0;-.5498,-.8843,0;-1.1923,-.8842,0;.1697,1.4755,0;.4912,.9192,0;-2.929,1.8937,0;-2.2848,1.8937,0;-3.6476,1.4727,0;-1.3051,.7551,0;-2.8537,.066,0;-2.3527,.9315,0;-3.0359,.7492,0;-1.1375,2.5966,0;-1.8422,2.6556,0;-1.9011,1.9509,0;-.1343,3.1733,0;.57,3.236,0;.6327,2.5317,0;-4.7714,-1.754,0;-4.7814,1.2104,0;

Duplicates ChEBI181533_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181533_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181533_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181533_s0.sdf

Formula	C₁₄H₂₂O₃
MW	238.33
InChIKey	LQZXAHKUYJVAAR-WYUMXYHSNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	40
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	3
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.87
logP	2.5946
PSA	57.53
MR	67.1236
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-153.73235
PM7_Total_Energy_ev	-2903.45487
PM7_Electronic_Energy_ev	-21023.40654
PM7_Dipole_Debye	2.65958
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.25
PM7_LUMO_Energy_ev	-0.329
PM7_COSMO_Area_square_ang	256.17
PM7_COSMO_Volue_cubic_ang	303.86
PM7_Electron_Affinity_ev	0.329
PM7_Ionization_Energy_ev	10.25
PM7_Energy_Gap_ev	9.921
PM7_Global_Hardness_ev	4.9605
PM7_Global_Softness_ev	0.20159258139300473
PM7_Chemical_Potential_ev	-5.2895
PM7_Electronigativity_ev	5.2895
PM7_Back_Donation_Energy_ev	-1.240125
PM7_Electrophilicity_ev	2.82016029130128
OPENEYE_Name	(3~{S},4~{a}~{S},8~{a}~{S})-3-hydroxy-5,5,8~{a}-trimethyl-3,4,4~{a},6,7,8-hexahydronaphthalene-2-carboxylic acid
SMILES	C1=C(C(CC2C1(CCCC2(C)C)C)O)C(=O)O
Canonical_SMILES	O[C@H]1C[C@@H]2[C@@](C=C1C(=O)O)(C)CCCC2(C)C
InChI	1/C14H22O3/c1-13(2)5-4-6-14(3)8-9(12(16)17)10(15)7-11(13)14/h8,10-11,15H,4-7H2,1-3H3,(H,16,17)/f/h16H
InChI_3D	1S/C14H22O3/c1-13(2)5-4-6-14(3)8-9(12(16)17)10(15)7-11(13)14/h8,10-11,15H,4-7H2,1-3H3,(H,16,17)/t10-,11-,14-/m0/s1
AuxInfo	1/1/N:13,14,12,4,6,5,7,1,2,8,9,3,11,10,17,15,16/E:(1,2)(16,17)/F:13,14,12,4,6,5,7,1,2,8,9,3,11,10,17,16,15/E:(1,2)/rA:39cCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;s4;s4;;s2s7;s7;s1s5s9;s6s9;s10;s11;s11;d3;s3;s8;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s14;s16;s17;/rC:-2.6069,-.5,0;-3.4748,-.0022,0;-4.3401,-.5034,0;;-.871,-.5011,0;-.0013,1.0057,0;-2.6069,1.5113,0;-3.4748,1.0035,0;-1.739,1.0035,0;-1.7377,-.0022,0;-.8736,1.5102,0;-2.6032,.4988,0;-1.5193,2.2738,0;.2492,2.8525,0;-5.2068,-.0047,0;-4.3387,-1.5034,0;-4.4593,.828,0;-2.6071,-1,0;.4924,.087,0;.1707,-.4699,0;-.5498,-.8843,0;-1.1923,-.8842,0;.1697,1.4755,0;.4912,.9192,0;-2.929,1.8937,0;-2.2848,1.8937,0;-3.6476,1.4727,0;-1.3051,.7551,0;-2.8537,.066,0;-2.3527,.9315,0;-3.0359,.7492,0;-1.1375,2.5966,0;-1.8422,2.6556,0;-1.9011,1.9509,0;-.1343,3.1733,0;.57,3.236,0;.6327,2.5317,0;-4.7714,-1.754,0;-4.7814,1.2104,0;
Duplicates	ChEBI181533_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181533_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181533_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181533_s0.sdf