CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182427_s0 (97545)

Formula C₁₅H₂₂O₄

MW 266.34

InChIKey WVFNARDJAJTRAI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 5

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.87

logP 1.7554

PSA 66.76

MR 70.7896

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -173.72204

PM7_Total_Energy_ev -3320.94544

PM7_Electronic_Energy_ev -25362.95277

PM7_Dipole_Debye 6.41899

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.169

PM7_LUMO_Energy_ev -0.376

PM7_COSMO_Area_square_ang 267.27

PM7_COSMO_Volue_cubic_ang 326.1

PM7_Electron_Affinity_ev 0.376

PM7_Ionization_Energy_ev 10.169

PM7_Energy_Gap_ev 9.793

PM7_Global_Hardness_ev 4.8965

PM7_Global_Softness_ev 0.20422750944552232

PM7_Chemical_Potential_ev -5.2725

PM7_Electronigativity_ev 5.2725

PM7_Back_Donation_Energy_ev -1.224125

PM7_Electrophilicity_ev 2.838686434187685

OPENEYE_Name (4~{a}~{S},5~{S},8~{a}~{S},9~{R},9~{a}~{S})-9,9~{a}-dihydroxy-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)C(C2(OC1=O)O)O)C)C

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

InChI 1/C15H22O4/c1-8-5-4-6-10-12(16)15(18)11(7-14(8,10)3)9(2)13(17)19-15/h8,10,12,16,18H,4-7H2,1-3H3

InChI_3D 1S/C15H22O4/c1-8-5-4-6-10-12(16)15(18)11(7-14(8,10)3)9(2)13(17)19-15/h8,10,12,16,18H,4-7H2,1-3H3/t8-,10+,12+,14-,15-/m0/s1

AuxInfo 1/0/N:14,13,15,5,7,6,4,9,1,8,2,10,3,12,11,18,16,19,17/rA:41cCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;s5;s5;s6;s7;s8;s2s10;s4s8s9;s1;s9;s12;d3;s3s11;s10;s11;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s13;s13;s13;s14;s14;s14;s15;s15;s15;s18;s19;/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;;1.7499,1.0008,0;.8671,-.5065,0;2.6189,1.5014,0;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;1.4984,2.8456,0;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;2.1821,.7493,0;.5439,-.888,0;2.9424,1.8826,0;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;1.671,3.3149,0;4.1358,2.9317,0;

Duplicates ChEBI182427_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182427_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182427_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182427_s0.sdf

Formula	C₁₅H₂₂O₄
MW	266.34
InChIKey	WVFNARDJAJTRAI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	5
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.87
logP	1.7554
PSA	66.76
MR	70.7896
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-173.72204
PM7_Total_Energy_ev	-3320.94544
PM7_Electronic_Energy_ev	-25362.95277
PM7_Dipole_Debye	6.41899
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.169
PM7_LUMO_Energy_ev	-0.376
PM7_COSMO_Area_square_ang	267.27
PM7_COSMO_Volue_cubic_ang	326.1
PM7_Electron_Affinity_ev	0.376
PM7_Ionization_Energy_ev	10.169
PM7_Energy_Gap_ev	9.793
PM7_Global_Hardness_ev	4.8965
PM7_Global_Softness_ev	0.20422750944552232
PM7_Chemical_Potential_ev	-5.2725
PM7_Electronigativity_ev	5.2725
PM7_Back_Donation_Energy_ev	-1.224125
PM7_Electrophilicity_ev	2.838686434187685
OPENEYE_Name	(4~{a}~{S},5~{S},8~{a}~{S},9~{R},9~{a}~{S})-9,9~{a}-dihydroxy-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)C(C2(OC1=O)O)O)C)C
Canonical_SMILES	O=C1O[C@]2(C(=C1C)C[C@@]1([C@@H]([C@H]2O)CCC[C@@H]1C)C)O
InChI	1/C15H22O4/c1-8-5-4-6-10-12(16)15(18)11(7-14(8,10)3)9(2)13(17)19-15/h8,10,12,16,18H,4-7H2,1-3H3
InChI_3D	1S/C15H22O4/c1-8-5-4-6-10-12(16)15(18)11(7-14(8,10)3)9(2)13(17)19-15/h8,10,12,16,18H,4-7H2,1-3H3/t8-,10+,12+,14-,15-/m0/s1
AuxInfo	1/0/N:14,13,15,5,7,6,4,9,1,8,2,10,3,12,11,18,16,19,17/rA:41cCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;s5;s5;s6;s7;s8;s2s10;s4s8s9;s1;s9;s12;d3;s3s11;s10;s11;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s13;s13;s13;s14;s14;s14;s15;s15;s15;s18;s19;/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;;1.7499,1.0008,0;.8671,-.5065,0;2.6189,1.5014,0;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;1.4984,2.8456,0;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;2.1821,.7493,0;.5439,-.888,0;2.9424,1.8826,0;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;1.671,3.3149,0;4.1358,2.9317,0;
Duplicates	ChEBI182427_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182427_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182427_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182427_s0.sdf