CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182817_s0 (97774)

Formula C₁₅H₂₀O₄

MW 264.32

InChIKey KLPWVMFJDOIILT-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.77

logP 1.7585

PSA 63.6

MR 69.8278

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -172.8929

PM7_Total_Energy_ev -3294.25757

PM7_Electronic_Energy_ev -24679.82439

PM7_Dipole_Debye 7.74176

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.949

PM7_LUMO_Energy_ev -0.363

PM7_COSMO_Area_square_ang 260.43

PM7_COSMO_Volue_cubic_ang 320.41

PM7_Electron_Affinity_ev 0.363

PM7_Ionization_Energy_ev 9.949

PM7_Energy_Gap_ev 9.586

PM7_Global_Hardness_ev 4.793

PM7_Global_Softness_ev 0.2086375964948884

PM7_Chemical_Potential_ev -5.156

PM7_Electronigativity_ev 5.156

PM7_Back_Donation_Energy_ev -1.19825

PM7_Electrophilicity_ev 2.7732459837262673

OPENEYE_Name (3~{R},3~{a}~{R},5~{a}~{R},9~{b}~{S})-3~{a}-hydroxy-3,5~{a},9-trimethyl-3,4,5,6,7,9~{b}-hexahydrobenzo[g]benzofuran-2,8-dione

SMILES C1(=C2C3C(CCC2(CCC1=O)C)(C(C(=O)O3)C)O)C

Canonical_SMILES O=C1CC[C@@]2(C(=C1C)[C@@H]1OC(=O)[C@@H]([C@@]1(CC2)O)C)C

InChI 1/C15H20O4/c1-8-10(16)4-5-14(3)6-7-15(18)9(2)13(17)19-12(15)11(8)14/h9,12,18H,4-7H2,1-3H3

InChI_3D 1S/C15H20O4/c1-8-10(16)4-5-14(3)6-7-15(18)9(2)13(17)19-12(15)11(8)14/h9,12,18H,4-7H2,1-3H3/t9-,12-,14-,15+/m0/s1

AuxInfo 1/0/N:13,14,15,5,6,7,8,1,10,3,2,9,4,11,12,16,17,19,18/rA:39cCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s3;s5;;s7;s2;s4;s2s6s7;s8s9s10;s1;s10;s11;d3;d4;s4s9;s12;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s13;s13;s13;s14;s14;s14;s15;s15;s15;s19;/rC:.8679,1.5134,0;1.7358,1.0056,0;0,1.0056,0;3.817,2.5999,0;;.8679,-.4978,0;2.6038,-.4989,0;3.4748,.0022,0;2.6012,1.5124,0;4.224,1.6775,0;1.7371,0,0;3.4726,1.0054,0;.8679,2.5134,0;5.0917,2.1746,0;.8716,.5009,0;-.8675,1.5031,0;4.3198,3.4643,0;2.814,2.4976,0;2.6063,.5059,0;-.1701,-.4702,0;-.4925,.0864,0;1.1888,-.8813,0;.5468,-.8811,0;2.925,-.8821,0;2.2825,-.882,0;3.9671,.0895,0;3.6457,-.4677,0;2.1963,1.8057,0;4.5166,1.272,0;.3679,2.5134,0;1.3679,2.5134,0;.8679,3.0134,0;4.8431,2.6085,0;5.5255,2.4232,0;5.3402,1.7408,0;.6211,.0682,0;.4389,.7514,0;1.1221,.9337,0;2.1734,.7562,0;

Duplicates ChEBI182817_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182817_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182817_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182817_s0.sdf

Formula	C₁₅H₂₀O₄
MW	264.32
InChIKey	KLPWVMFJDOIILT-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.77
logP	1.7585
PSA	63.6
MR	69.8278
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-172.8929
PM7_Total_Energy_ev	-3294.25757
PM7_Electronic_Energy_ev	-24679.82439
PM7_Dipole_Debye	7.74176
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.949
PM7_LUMO_Energy_ev	-0.363
PM7_COSMO_Area_square_ang	260.43
PM7_COSMO_Volue_cubic_ang	320.41
PM7_Electron_Affinity_ev	0.363
PM7_Ionization_Energy_ev	9.949
PM7_Energy_Gap_ev	9.586
PM7_Global_Hardness_ev	4.793
PM7_Global_Softness_ev	0.2086375964948884
PM7_Chemical_Potential_ev	-5.156
PM7_Electronigativity_ev	5.156
PM7_Back_Donation_Energy_ev	-1.19825
PM7_Electrophilicity_ev	2.7732459837262673
OPENEYE_Name	(3~{R},3~{a}~{R},5~{a}~{R},9~{b}~{S})-3~{a}-hydroxy-3,5~{a},9-trimethyl-3,4,5,6,7,9~{b}-hexahydrobenzo[g]benzofuran-2,8-dione
SMILES	C1(=C2C3C(CCC2(CCC1=O)C)(C(C(=O)O3)C)O)C
Canonical_SMILES	O=C1CC[C@@]2(C(=C1C)[C@@H]1OC(=O)[C@@H]([C@@]1(CC2)O)C)C
InChI	1/C15H20O4/c1-8-10(16)4-5-14(3)6-7-15(18)9(2)13(17)19-12(15)11(8)14/h9,12,18H,4-7H2,1-3H3
InChI_3D	1S/C15H20O4/c1-8-10(16)4-5-14(3)6-7-15(18)9(2)13(17)19-12(15)11(8)14/h9,12,18H,4-7H2,1-3H3/t9-,12-,14-,15+/m0/s1
AuxInfo	1/0/N:13,14,15,5,6,7,8,1,10,3,2,9,4,11,12,16,17,19,18/rA:39cCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s3;s5;;s7;s2;s4;s2s6s7;s8s9s10;s1;s10;s11;d3;d4;s4s9;s12;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s13;s13;s13;s14;s14;s14;s15;s15;s15;s19;/rC:.8679,1.5134,0;1.7358,1.0056,0;0,1.0056,0;3.817,2.5999,0;;.8679,-.4978,0;2.6038,-.4989,0;3.4748,.0022,0;2.6012,1.5124,0;4.224,1.6775,0;1.7371,0,0;3.4726,1.0054,0;.8679,2.5134,0;5.0917,2.1746,0;.8716,.5009,0;-.8675,1.5031,0;4.3198,3.4643,0;2.814,2.4976,0;2.6063,.5059,0;-.1701,-.4702,0;-.4925,.0864,0;1.1888,-.8813,0;.5468,-.8811,0;2.925,-.8821,0;2.2825,-.882,0;3.9671,.0895,0;3.6457,-.4677,0;2.1963,1.8057,0;4.5166,1.272,0;.3679,2.5134,0;1.3679,2.5134,0;.8679,3.0134,0;4.8431,2.6085,0;5.5255,2.4232,0;5.3402,1.7408,0;.6211,.0682,0;.4389,.7514,0;1.1221,.9337,0;2.1734,.7562,0;
Duplicates	ChEBI182817_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182817_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182817_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182817_s0.sdf