CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181502 (97029)

Formula C₁₅H₂₀O₃

MW 248.32

InChIKey LIDPBIULZNRIJE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 40

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 1.96

logP 2.3555

PSA 46.53

MR 69.1538

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -111.03108

PM7_Total_Energy_ev -2998.10176

PM7_Electronic_Energy_ev -22257.01848

PM7_Dipole_Debye 4.5972

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.131

PM7_LUMO_Energy_ev -0.21

PM7_COSMO_Area_square_ang 258.42

PM7_COSMO_Volue_cubic_ang 310.56

PM7_Electron_Affinity_ev 0.21

PM7_Ionization_Energy_ev 10.131

PM7_Energy_Gap_ev 9.921

PM7_Global_Hardness_ev 4.9605

PM7_Global_Softness_ev 0.20159258139300473

PM7_Chemical_Potential_ev -5.1705

PM7_Electronigativity_ev 5.1705

PM7_Back_Donation_Energy_ev -1.240125

PM7_Electrophilicity_ev 2.694695116419716

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

SMILES C1(=C)C(=O)OC2C1CC3(C(=C)CCCC3(C2)C)O

Canonical_SMILES O=C1O[C@H]2[C@@H](C1=C)C[C@@]1([C@](C2)(C)CCCC1=C)O

InChI 1/C15H20O3/c1-9-5-4-6-14(3)8-12-11(7-15(9,14)17)10(2)13(16)18-12/h11-12,17H,1-2,4-8H2,3H3

InChI_3D 1S/C15H20O3/c1-9-5-4-6-14(3)8-12-11(7-15(9,14)17)10(2)13(16)18-12/h11-12,17H,1-2,4-8H2,3H3/t11-,12-,14-,15-/m1/s1

AuxInfo 1/0/N:5,4,15,7,6,8,9,10,3,1,11,12,2,14,13,16,18,17/rA:38cCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHH/rB:s1;;d1;d3;s3;s6;s7;;;s1s9;s10s11;s3s9;s8s10s13;s14;d2;s2s12;s13;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s15;s15;s15;s18;/rC:4.4389,-.3208,0;5.0282,.4889,0;.8671,-.5065,0;4.7472,-1.2721,0;.8626,-1.5065,0;;.0051,1.0096,0;.8772,1.5129,0;2.6071,-.5099,0;2.6189,1.5014,0;3.4868,-.0107,0;3.4876,.9907,0;1.744,-.0048,0;1.7499,1.0008,0;2.6142,.4978,0;6.0282,.4882,0;4.4402,1.2993,0;.8804,.4994,0;5.2362,-1.3764,0;4.4123,-1.6434,0;1.2945,-1.7584,0;.4285,-1.7545,0;-.1734,-.469,0;-.492,.0893,0;-.4876,.9245,0;-.1651,1.4798,0;.5568,1.8967,0;1.2004,1.8944,0;2.9258,-.8951,0;2.2833,-.8909,0;2.2988,1.8855,0;2.9424,1.8826,0;3.537,-.5082,0;3.542,1.4877,0;2.3627,.0657,0;2.8657,.93,0;3.0464,.2464,0;.4462,.2516,0;

Duplicates ChEBI181502

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181502.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181502.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181502.sdf

Formula	C₁₅H₂₀O₃
MW	248.32
InChIKey	LIDPBIULZNRIJE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	40
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	1.96
logP	2.3555
PSA	46.53
MR	69.1538
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-111.03108
PM7_Total_Energy_ev	-2998.10176
PM7_Electronic_Energy_ev	-22257.01848
PM7_Dipole_Debye	4.5972
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.131
PM7_LUMO_Energy_ev	-0.21
PM7_COSMO_Area_square_ang	258.42
PM7_COSMO_Volue_cubic_ang	310.56
PM7_Electron_Affinity_ev	0.21
PM7_Ionization_Energy_ev	10.131
PM7_Energy_Gap_ev	9.921
PM7_Global_Hardness_ev	4.9605
PM7_Global_Softness_ev	0.20159258139300473
PM7_Chemical_Potential_ev	-5.1705
PM7_Electronigativity_ev	5.1705
PM7_Back_Donation_Energy_ev	-1.240125
PM7_Electrophilicity_ev	2.694695116419716
OPENEYE_Name	(3~{a}~{R},4~{a}~{R},8~{a}~{R},9~{a}~{R})-4~{a}-hydroxy-8~{a}-methyl-3,5-dimethylene-4,6,7,8,9,9~{a}-hexahydro-3~{a}~{H}-benzo[f]benzofuran-2-one
SMILES	C1(=C)C(=O)OC2C1CC3(C(=C)CCCC3(C2)C)O
Canonical_SMILES	O=C1O[C@H]2[C@@H](C1=C)C[C@@]1([C@](C2)(C)CCCC1=C)O
InChI	1/C15H20O3/c1-9-5-4-6-14(3)8-12-11(7-15(9,14)17)10(2)13(16)18-12/h11-12,17H,1-2,4-8H2,3H3
InChI_3D	1S/C15H20O3/c1-9-5-4-6-14(3)8-12-11(7-15(9,14)17)10(2)13(16)18-12/h11-12,17H,1-2,4-8H2,3H3/t11-,12-,14-,15-/m1/s1
AuxInfo	1/0/N:5,4,15,7,6,8,9,10,3,1,11,12,2,14,13,16,18,17/rA:38cCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHH/rB:s1;;d1;d3;s3;s6;s7;;;s1s9;s10s11;s3s9;s8s10s13;s14;d2;s2s12;s13;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s15;s15;s15;s18;/rC:4.4389,-.3208,0;5.0282,.4889,0;.8671,-.5065,0;4.7472,-1.2721,0;.8626,-1.5065,0;;.0051,1.0096,0;.8772,1.5129,0;2.6071,-.5099,0;2.6189,1.5014,0;3.4868,-.0107,0;3.4876,.9907,0;1.744,-.0048,0;1.7499,1.0008,0;2.6142,.4978,0;6.0282,.4882,0;4.4402,1.2993,0;.8804,.4994,0;5.2362,-1.3764,0;4.4123,-1.6434,0;1.2945,-1.7584,0;.4285,-1.7545,0;-.1734,-.469,0;-.492,.0893,0;-.4876,.9245,0;-.1651,1.4798,0;.5568,1.8967,0;1.2004,1.8944,0;2.9258,-.8951,0;2.2833,-.8909,0;2.2988,1.8855,0;2.9424,1.8826,0;3.537,-.5082,0;3.542,1.4877,0;2.3627,.0657,0;2.8657,.93,0;3.0464,.2464,0;.4462,.2516,0;
Duplicates	ChEBI181502
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181502.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181502.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181502.sdf