CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187959 (102324)

Formula C₂₄H₄₂O₃

MW 378.59

InChIKey FJRQLENTBQARPH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 27

Number_Rings 2

Number_Bonds 70

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 4

ONatoms 3

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.88

logP 5.1485

PSA 60.69

MR 115.309

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -187.26086

PM7_Total_Energy_ev -4402.3836

PM7_Electronic_Energy_ev -38699.35415

PM7_Dipole_Debye 3.43914

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.725

PM7_LUMO_Energy_ev 0.261

PM7_COSMO_Area_square_ang 450.64

PM7_COSMO_Volue_cubic_ang 532.05

PM7_Electron_Affinity_ev -0.261

PM7_Ionization_Energy_ev 8.725

PM7_Energy_Gap_ev 8.986

PM7_Global_Hardness_ev 4.493

PM7_Global_Softness_ev 0.22256843979523702

PM7_Chemical_Potential_ev -4.232

PM7_Electronigativity_ev 4.232

PM7_Back_Donation_Energy_ev -1.12325

PM7_Electrophilicity_ev 1.9930807923436458

OPENEYE_Name (1~{R},3~{R})-5-[(~{E})-3-[(1~{S},3~{S})-3-(5-hydroxy-5-methyl-hexyl)-2,2,3-trimethyl-cyclopentyl]prop-2-enylidene]cyclohexane-1,3-diol

SMILES C1(=CC=CC2CCC(C2(C)C)(C)CCCCC(C)(C)O)CC(CC(C1)O)O

Canonical_SMILES O[C@H]1C[C@H](O)C/C(=CC=C[C@@H]2CC[C@](C2(C)C)(C)CCCCC(O)(C)C)/C1

InChI 1/C24H42O3/c1-22(2,27)12-6-7-13-24(5)14-11-19(23(24,3)4)10-8-9-18-15-20(25)17-21(26)16-18/h8-10,19-21,25-27H,6-7,11-17H2,1-5H3

InChI_3D 1S/C24H42O3/c1-22(2,27)12-6-7-13-24(5)14-11-19(23(24,3)4)10-8-9-18-15-20(25)17-21(26)16-18/h8-10,19-21,25-27H,6-7,11-17H2,1-5H3/b10-8+/t19-,20-,21-,24+/m1/s1

AuxInfo 1/0/N:18,19,16,17,15,22,21,3,2,4,7,23,20,8,5,6,9,1,10,11,12,24,14,13,25,26,27/E:(1,2)(3,4)(15,16)(20,21)(25,26)/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;w3;s1;s1;;s7;;s4s7;s5s9;s6s9;s8;s10s13;s13;s14;s14;;;s13;s20;s21;s22;s18s19s23;s11;s12;s24;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s25;s26;s27;/rC:.8675,-.4975,0;.8675,-1.4975,0;.0015,-1.9975,0;-.8646,-1.4975,0;;1.735,0,0;-2.1387,-1.083,0;-3.135,-1.1863,0;.8675,1.5129,0;-1.7306,-1.9975,0;0,1.0052,0;1.735,1.0052,0;-3.3433,-2.1689,0;-2.4749,-2.6653,0;-4.0502,-3.7698,0;-1.1741,-3.836,0;-3.0609,-3.4757,0;-8.5077,.5498,0;-9.7667,-.0945,0;-5.0086,-1.6311,0;-5.9602,-1.3238,0;-6.9118,-1.0165,0;-7.8634,-.7092,0;-8.815,-.4018,0;-1.7228,.6979,0;2.34,2.6473,0;-9.1224,-1.3534,0;1.3005,-1.7475,0;.0015,-2.4975,0;-.8646,-.9975,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-2.2423,-.5939,0;-1.6632,-.9285,0;-3.6322,-1.134,0;-3.1346,-.6863,0;.5454,1.8953,0;1.1896,1.8953,0;-1.437,-2.4023,0;-.1729,1.4744,0;2.2272,.9174,0;-4.5076,-3.5678,0;-3.5928,-3.9718,0;-4.2522,-4.2272,0;-.8397,-3.4643,0;-1.5086,-4.2076,0;-.8025,-4.1704,0;-2.6557,-3.7687,0;-3.466,-3.1827,0;-3.3538,-3.8809,0;-8.0319,.3961,0;-8.9835,.7034,0;-8.3541,1.0256,0;-9.613,.3813,0;-9.9203,-.5703,0;-10.2425,.0591,0;-5.1623,-2.1069,0;-4.855,-1.1553,0;-6.1139,-1.7996,0;-5.8066,-.848,0;-7.0655,-1.4923,0;-6.7582,-.5407,0;-8.0171,-1.185,0;-7.7098,-.2334,0;-2.045,1.0803,0;2.8327,2.7322,0;-9.6113,-1.4583,0;

Duplicates ChEBI187959

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187959.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187959.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187959.sdf

Formula	C₂₄H₄₂O₃
MW	378.59
InChIKey	FJRQLENTBQARPH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	27
Number_Rings	2
Number_Bonds	70
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	4
ONatoms	3
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.88
logP	5.1485
PSA	60.69
MR	115.309
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-187.26086
PM7_Total_Energy_ev	-4402.3836
PM7_Electronic_Energy_ev	-38699.35415
PM7_Dipole_Debye	3.43914
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.725
PM7_LUMO_Energy_ev	0.261
PM7_COSMO_Area_square_ang	450.64
PM7_COSMO_Volue_cubic_ang	532.05
PM7_Electron_Affinity_ev	-0.261
PM7_Ionization_Energy_ev	8.725
PM7_Energy_Gap_ev	8.986
PM7_Global_Hardness_ev	4.493
PM7_Global_Softness_ev	0.22256843979523702
PM7_Chemical_Potential_ev	-4.232
PM7_Electronigativity_ev	4.232
PM7_Back_Donation_Energy_ev	-1.12325
PM7_Electrophilicity_ev	1.9930807923436458
OPENEYE_Name	(1~{R},3~{R})-5-[(~{E})-3-[(1~{S},3~{S})-3-(5-hydroxy-5-methyl-hexyl)-2,2,3-trimethyl-cyclopentyl]prop-2-enylidene]cyclohexane-1,3-diol
SMILES	C1(=CC=CC2CCC(C2(C)C)(C)CCCCC(C)(C)O)CC(CC(C1)O)O
Canonical_SMILES	O[C@H]1C[C@H](O)C/C(=CC=C[C@@H]2CC[C@](C2(C)C)(C)CCCCC(O)(C)C)/C1
InChI	1/C24H42O3/c1-22(2,27)12-6-7-13-24(5)14-11-19(23(24,3)4)10-8-9-18-15-20(25)17-21(26)16-18/h8-10,19-21,25-27H,6-7,11-17H2,1-5H3
InChI_3D	1S/C24H42O3/c1-22(2,27)12-6-7-13-24(5)14-11-19(23(24,3)4)10-8-9-18-15-20(25)17-21(26)16-18/h8-10,19-21,25-27H,6-7,11-17H2,1-5H3/b10-8+/t19-,20-,21-,24+/m1/s1
AuxInfo	1/0/N:18,19,16,17,15,22,21,3,2,4,7,23,20,8,5,6,9,1,10,11,12,24,14,13,25,26,27/E:(1,2)(3,4)(15,16)(20,21)(25,26)/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;w3;s1;s1;;s7;;s4s7;s5s9;s6s9;s8;s10s13;s13;s14;s14;;;s13;s20;s21;s22;s18s19s23;s11;s12;s24;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s25;s26;s27;/rC:.8675,-.4975,0;.8675,-1.4975,0;.0015,-1.9975,0;-.8646,-1.4975,0;;1.735,0,0;-2.1387,-1.083,0;-3.135,-1.1863,0;.8675,1.5129,0;-1.7306,-1.9975,0;0,1.0052,0;1.735,1.0052,0;-3.3433,-2.1689,0;-2.4749,-2.6653,0;-4.0502,-3.7698,0;-1.1741,-3.836,0;-3.0609,-3.4757,0;-8.5077,.5498,0;-9.7667,-.0945,0;-5.0086,-1.6311,0;-5.9602,-1.3238,0;-6.9118,-1.0165,0;-7.8634,-.7092,0;-8.815,-.4018,0;-1.7228,.6979,0;2.34,2.6473,0;-9.1224,-1.3534,0;1.3005,-1.7475,0;.0015,-2.4975,0;-.8646,-.9975,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-2.2423,-.5939,0;-1.6632,-.9285,0;-3.6322,-1.134,0;-3.1346,-.6863,0;.5454,1.8953,0;1.1896,1.8953,0;-1.437,-2.4023,0;-.1729,1.4744,0;2.2272,.9174,0;-4.5076,-3.5678,0;-3.5928,-3.9718,0;-4.2522,-4.2272,0;-.8397,-3.4643,0;-1.5086,-4.2076,0;-.8025,-4.1704,0;-2.6557,-3.7687,0;-3.466,-3.1827,0;-3.3538,-3.8809,0;-8.0319,.3961,0;-8.9835,.7034,0;-8.3541,1.0256,0;-9.613,.3813,0;-9.9203,-.5703,0;-10.2425,.0591,0;-5.1623,-2.1069,0;-4.855,-1.1553,0;-6.1139,-1.7996,0;-5.8066,-.848,0;-7.0655,-1.4923,0;-6.7582,-.5407,0;-8.0171,-1.185,0;-7.7098,-.2334,0;-2.045,1.0803,0;2.8327,2.7322,0;-9.6113,-1.4583,0;
Duplicates	ChEBI187959
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187959.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187959.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187959.sdf