CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181835 (97233)

Formula C₁₅H₂₂O₃

MW 250.34

InChIKey QKYLNUXCPSRUNA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.78

logP 2.7846

PSA 46.53

MR 69.6278

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -143.83432

PM7_Total_Energy_ev -3026.17796

PM7_Electronic_Energy_ev -22719.80069

PM7_Dipole_Debye 5.42434

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.143

PM7_LUMO_Energy_ev -0.378

PM7_COSMO_Area_square_ang 263.58

PM7_COSMO_Volue_cubic_ang 316.64

PM7_Electron_Affinity_ev 0.378

PM7_Ionization_Energy_ev 10.143

PM7_Energy_Gap_ev 9.765

PM7_Global_Hardness_ev 4.8825

PM7_Global_Softness_ev 0.2048131080389145

PM7_Chemical_Potential_ev -5.2605

PM7_Electronigativity_ev 5.2605

PM7_Back_Donation_Energy_ev -1.220625

PM7_Electrophilicity_ev 2.833882258064516

OPENEYE_Name (4~{a}~{R},5~{S},8~{a}~{S},9~{a}~{R})-9~{a}-hydroxy-3,4~{a},5-trimethyl-5,6,7,8,8~{a},9-hexahydro-4~{H}-benzo[f]benzofuran-2-one

SMILES C1(=C2CC3(C(CCCC3C)CC2(OC1=O)O)C)C

Canonical_SMILES O=C1O[C@]2(C(=C1C)C[C@]1([C@H](C2)CCC[C@@H]1C)C)O

InChI 1/C15H22O3/c1-9-5-4-6-11-7-15(17)12(8-14(9,11)3)10(2)13(16)18-15/h9,11,17H,4-8H2,1-3H3

InChI_3D 1S/C15H22O3/c1-9-5-4-6-11-7-15(17)12(8-14(9,11)3)10(2)13(16)18-15/h9,11,17H,4-8H2,1-3H3/t9-,11-,14+,15+/m0/s1

AuxInfo 1/0/N:14,13,15,5,7,6,8,4,10,1,9,2,3,12,11,16,18,17/rA:40cCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;s5;s5;;s6s8;s7;s2s8;s4s9s10;s1;s10;s12;d3;s3s11;s11;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s13;s13;s13;s14;s14;s14;s15;s15;s15;s18;/rC:4.4389,-.3208,0;3.4868,-.0107,0;5.0282,.4889,0;2.6071,-.5099,0;.0051,1.0096,0;.8772,1.5129,0;;2.6189,1.5014,0;1.7499,1.0008,0;.8671,-.5065,0;3.4876,.9907,0;1.744,-.0048,0;4.7472,-1.2721,0;1.5066,-1.2753,0;.8804,.4994,0;6.0282,.4882,0;4.4402,1.2993,0;3.6781,2.7303,0;2.9258,-.8951,0;2.2833,-.8909,0;-.4876,.9245,0;-.1651,1.4798,0;.5568,1.8967,0;1.2004,1.8944,0;-.1734,-.469,0;-.492,.0893,0;2.2988,1.8855,0;2.9424,1.8826,0;2.1821,.7493,0;.5439,-.888,0;5.2228,-1.1179,0;4.2715,-1.4262,0;4.9013,-1.7477,0;1.1222,-1.595,0;1.8263,-1.6597,0;1.891,-.9556,0;.6283,.0677,0;.4486,.7516,0;1.1326,.9312,0;4.1358,2.9317,0;

Duplicates ChEBI181835

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181835.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181835.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181835.sdf

Formula	C₁₅H₂₂O₃
MW	250.34
InChIKey	QKYLNUXCPSRUNA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.78
logP	2.7846
PSA	46.53
MR	69.6278
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-143.83432
PM7_Total_Energy_ev	-3026.17796
PM7_Electronic_Energy_ev	-22719.80069
PM7_Dipole_Debye	5.42434
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.143
PM7_LUMO_Energy_ev	-0.378
PM7_COSMO_Area_square_ang	263.58
PM7_COSMO_Volue_cubic_ang	316.64
PM7_Electron_Affinity_ev	0.378
PM7_Ionization_Energy_ev	10.143
PM7_Energy_Gap_ev	9.765
PM7_Global_Hardness_ev	4.8825
PM7_Global_Softness_ev	0.2048131080389145
PM7_Chemical_Potential_ev	-5.2605
PM7_Electronigativity_ev	5.2605
PM7_Back_Donation_Energy_ev	-1.220625
PM7_Electrophilicity_ev	2.833882258064516
OPENEYE_Name	(4~{a}~{R},5~{S},8~{a}~{S},9~{a}~{R})-9~{a}-hydroxy-3,4~{a},5-trimethyl-5,6,7,8,8~{a},9-hexahydro-4~{H}-benzo[f]benzofuran-2-one
SMILES	C1(=C2CC3(C(CCCC3C)CC2(OC1=O)O)C)C
Canonical_SMILES	O=C1O[C@]2(C(=C1C)C[C@]1([C@H](C2)CCC[C@@H]1C)C)O
InChI	1/C15H22O3/c1-9-5-4-6-11-7-15(17)12(8-14(9,11)3)10(2)13(16)18-15/h9,11,17H,4-8H2,1-3H3
InChI_3D	1S/C15H22O3/c1-9-5-4-6-11-7-15(17)12(8-14(9,11)3)10(2)13(16)18-15/h9,11,17H,4-8H2,1-3H3/t9-,11-,14+,15+/m0/s1
AuxInfo	1/0/N:14,13,15,5,7,6,8,4,10,1,9,2,3,12,11,16,18,17/rA:40cCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;s5;s5;;s6s8;s7;s2s8;s4s9s10;s1;s10;s12;d3;s3s11;s11;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s13;s13;s13;s14;s14;s14;s15;s15;s15;s18;/rC:4.4389,-.3208,0;3.4868,-.0107,0;5.0282,.4889,0;2.6071,-.5099,0;.0051,1.0096,0;.8772,1.5129,0;;2.6189,1.5014,0;1.7499,1.0008,0;.8671,-.5065,0;3.4876,.9907,0;1.744,-.0048,0;4.7472,-1.2721,0;1.5066,-1.2753,0;.8804,.4994,0;6.0282,.4882,0;4.4402,1.2993,0;3.6781,2.7303,0;2.9258,-.8951,0;2.2833,-.8909,0;-.4876,.9245,0;-.1651,1.4798,0;.5568,1.8967,0;1.2004,1.8944,0;-.1734,-.469,0;-.492,.0893,0;2.2988,1.8855,0;2.9424,1.8826,0;2.1821,.7493,0;.5439,-.888,0;5.2228,-1.1179,0;4.2715,-1.4262,0;4.9013,-1.7477,0;1.1222,-1.595,0;1.8263,-1.6597,0;1.891,-.9556,0;.6283,.0677,0;.4486,.7516,0;1.1326,.9312,0;4.1358,2.9317,0;
Duplicates	ChEBI181835
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181835.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181835.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181835.sdf