CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI540787 (108774)

Formula C₁₅H₂₀O₃

MW 248.32

InChIKey FKBUODICGDOIGB-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 5

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 1.59

logP 2.2114

PSA 46.53

MR 69.1158

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -102.9396

PM7_Total_Energy_ev -2997.75683

PM7_Electronic_Energy_ev -21907.51437

PM7_Dipole_Debye 4.5678

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.88

PM7_LUMO_Energy_ev -0.196

PM7_COSMO_Area_square_ang 261.81

PM7_COSMO_Volue_cubic_ang 311.4

PM7_Electron_Affinity_ev 0.196

PM7_Ionization_Energy_ev 9.88

PM7_Energy_Gap_ev 9.684

PM7_Global_Hardness_ev 4.842

PM7_Global_Softness_ev 0.20652622883106153

PM7_Chemical_Potential_ev -5.038

PM7_Electronigativity_ev 5.038

PM7_Back_Donation_Energy_ev -1.2105

PM7_Electrophilicity_ev 2.6209669558033872

OPENEYE_Name (3~{a}~{S},5~{a}~{R},6~{R},9~{a}~{S},9~{b}~{S})-6-hydroxy-5~{a}-methyl-3,9-dimethylene-3~{a},4,5,6,7,8,9~{a},9~{b}-octahydrobenzo[g]benzofuran-2-one

SMILES C1(=C)C(=O)OC2C1CCC3(C2C(=C)CCC3O)C

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

InChI 1/C15H20O3/c1-8-4-5-11(16)15(3)7-6-10-9(2)14(17)18-13(10)12(8)15/h10-13,16H,1-2,4-7H2,3H3

InChI_3D 1S/C15H20O3/c1-8-4-5-11(16)15(3)7-6-10-9(2)14(17)18-13(10)12(8)15/h10-13,16H,1-2,4-7H2,3H3/t10-,11+,12+,13-,15-/m0/s1

AuxInfo 1/0/N:5,4,15,6,7,8,9,3,1,10,13,11,12,2,14,18,16,17/rA:38cCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHH/rB:s1;;d1;d3;s3;s6;;s8;s1s8;s3;s10s11;s7;s9s11s13;s14;d2;s2s12;s13;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s15;s15;s15;s18;/rC:4.224,1.6775,0;3.817,2.5999,0;.8679,1.5134,0;5.2015,1.4663,0;.8679,3.2634,0;0,1.0056,0;;3.4748,.0022,0;2.6038,-.4989,0;3.4726,1.0054,0;1.7358,1.0056,0;2.6012,1.5124,0;.8679,-.4978,0;1.7371,0,0;.8716,.5009,0;4.3198,3.4643,0;2.814,2.4976,0;-.256,-1.8392,0;5.5372,1.8368,0;5.3544,.9903,0;.4349,3.5134,0;1.3009,3.5134,0;-.4922,.9178,0;-.1728,1.4748,0;-.1701,-.4702,0;-.4925,.0864,0;3.9671,.0895,0;3.6457,-.4677,0;2.925,-.8821,0;2.2825,-.882,0;3.0394,.7556,0;2.1697,.7572,0;2.1963,1.8057,0;1.1888,-.8813,0;.6211,.0682,0;1.1221,.9337,0;.4389,.7514,0;-.0846,-2.3089,0;

Duplicates ChEBI540787

mol2_Path /CCDB/ChEBI/Database/Compound-0000500000-0000549999/Compound-0000540750-0000540999/ChEBI540787.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000500000-0000549999/Compound-0000540750-0000540999/ChEBI540787.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000500000-0000549999/Compound-0000540750-0000540999/ChEBI540787.sdf

Formula	C₁₅H₂₀O₃
MW	248.32
InChIKey	FKBUODICGDOIGB-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	5
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	1.59
logP	2.2114
PSA	46.53
MR	69.1158
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-102.9396
PM7_Total_Energy_ev	-2997.75683
PM7_Electronic_Energy_ev	-21907.51437
PM7_Dipole_Debye	4.5678
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.88
PM7_LUMO_Energy_ev	-0.196
PM7_COSMO_Area_square_ang	261.81
PM7_COSMO_Volue_cubic_ang	311.4
PM7_Electron_Affinity_ev	0.196
PM7_Ionization_Energy_ev	9.88
PM7_Energy_Gap_ev	9.684
PM7_Global_Hardness_ev	4.842
PM7_Global_Softness_ev	0.20652622883106153
PM7_Chemical_Potential_ev	-5.038
PM7_Electronigativity_ev	5.038
PM7_Back_Donation_Energy_ev	-1.2105
PM7_Electrophilicity_ev	2.6209669558033872
OPENEYE_Name	(3~{a}~{S},5~{a}~{R},6~{R},9~{a}~{S},9~{b}~{S})-6-hydroxy-5~{a}-methyl-3,9-dimethylene-3~{a},4,5,6,7,8,9~{a},9~{b}-octahydrobenzo[g]benzofuran-2-one
SMILES	C1(=C)C(=O)OC2C1CCC3(C2C(=C)CCC3O)C
Canonical_SMILES	C=C1CC[C@H]([C@]2([C@H]1[C@H]1OC(=O)C(=C)[C@@H]1CC2)C)O
InChI	1/C15H20O3/c1-8-4-5-11(16)15(3)7-6-10-9(2)14(17)18-13(10)12(8)15/h10-13,16H,1-2,4-7H2,3H3
InChI_3D	1S/C15H20O3/c1-8-4-5-11(16)15(3)7-6-10-9(2)14(17)18-13(10)12(8)15/h10-13,16H,1-2,4-7H2,3H3/t10-,11+,12+,13-,15-/m0/s1
AuxInfo	1/0/N:5,4,15,6,7,8,9,3,1,10,13,11,12,2,14,18,16,17/rA:38cCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHH/rB:s1;;d1;d3;s3;s6;;s8;s1s8;s3;s10s11;s7;s9s11s13;s14;d2;s2s12;s13;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s15;s15;s15;s18;/rC:4.224,1.6775,0;3.817,2.5999,0;.8679,1.5134,0;5.2015,1.4663,0;.8679,3.2634,0;0,1.0056,0;;3.4748,.0022,0;2.6038,-.4989,0;3.4726,1.0054,0;1.7358,1.0056,0;2.6012,1.5124,0;.8679,-.4978,0;1.7371,0,0;.8716,.5009,0;4.3198,3.4643,0;2.814,2.4976,0;-.256,-1.8392,0;5.5372,1.8368,0;5.3544,.9903,0;.4349,3.5134,0;1.3009,3.5134,0;-.4922,.9178,0;-.1728,1.4748,0;-.1701,-.4702,0;-.4925,.0864,0;3.9671,.0895,0;3.6457,-.4677,0;2.925,-.8821,0;2.2825,-.882,0;3.0394,.7556,0;2.1697,.7572,0;2.1963,1.8057,0;1.1888,-.8813,0;.6211,.0682,0;1.1221,.9337,0;.4389,.7514,0;-.0846,-2.3089,0;
Duplicates	ChEBI540787
mol2_Path	/CCDB/ChEBI/Database/Compound-0000500000-0000549999/Compound-0000540750-0000540999/ChEBI540787.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000500000-0000549999/Compound-0000540750-0000540999/ChEBI540787.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000500000-0000549999/Compound-0000540750-0000540999/ChEBI540787.sdf