CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5440_t0 (2310)

Formula C₁₄H₂₀O₂

MW 220.31

InChIKey AUWWCTMETLOZSD-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 37

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.5

logP 2.4849

PSA 37.3

MR 65.5978

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -82.33862

PM7_Total_Energy_ev -2580.30692

PM7_Electronic_Energy_ev -17633.16126

PM7_Dipole_Debye 5.05838

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.98

PM7_LUMO_Energy_ev -0.343

PM7_COSMO_Area_square_ang 259.41

PM7_COSMO_Volue_cubic_ang 291.99

PM7_Electron_Affinity_ev 0.343

PM7_Ionization_Energy_ev 9.98

PM7_Energy_Gap_ev 9.637

PM7_Global_Hardness_ev 4.8185

PM7_Global_Softness_ev 0.20753346477119436

PM7_Chemical_Potential_ev -5.1615

PM7_Electronigativity_ev 5.1615

PM7_Back_Donation_Energy_ev -1.204625

PM7_Electrophilicity_ev 2.764458052298433

OPENEYE_Name (3~{R},4~{S},4~{a}~{S},6~{R})-3-hydroxy-6-isopropenyl-4-methyl-4,4~{a},5,6,7,8-hexahydro-3~{H}-naphthalen-2-one

SMILES C1=C2CCC(CC2C(C(C1=O)O)C)C(=C)C

Canonical_SMILES CC(=C)[C@@H]1CCC2=CC(=O)[C@@H]([C@H]([C@@H]2C1)C)O

InChI 1/C14H20O2/c1-8(2)10-4-5-11-7-13(15)14(16)9(3)12(11)6-10/h7,9-10,12,14,16H,1,4-6H2,2-3H3

InChI_3D 1S/C14H20O2/c1-8(2)10-4-5-11-7-13(15)14(16)9(3)12(11)6-10/h7,9-10,12,14,16H,1,4-6H2,2-3H3/t9-,10+,12-,14+/m0/s1

AuxInfo 1/0/N:4,13,14,7,6,8,1,5,12,11,2,9,3,10,15,16/rA:36cCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;s6;;s2s8;s3;s5s7s8;s9s10;s5;s12;d3;s10;s1;s4;s4;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s16;/rC:.8679,-.4978,0;1.7371,0,0;;3.4294,3.4184,0;4.0722,2.6523,0;2.6038,-.4989,0;3.4748,.0022,0;2.6012,1.5124,0;1.7358,1.0057,0;0,1.0057,0;3.4735,1.0079,0;.8679,1.5135,0;5.057,2.8259,0;-.2596,2.8519,0;-.8653,-.5012,0;-.9845,.8302,0;.8677,-.9978,0;3.6005,3.8882,0;2.937,3.3316,0;2.925,-.8821,0;2.2825,-.882,0;3.9672,.0892,0;3.6455,-.4677,0;2.2783,1.8942,0;2.922,1.8959,0;1.3022,.7567,0;-.1728,1.4749,0;3.966,.9214,0;1.19,1.8959,0;5.1438,2.3335,0;4.9702,3.3183,0;5.5494,2.9127,0;.1228,3.174,0;-.642,2.5298,0;-.5817,3.2343,0;-1.3066,1.2126,0;

Duplicates ChEBI5440_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5440_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5440_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5440_t0.sdf

Formula	C₁₄H₂₀O₂
MW	220.31
InChIKey	AUWWCTMETLOZSD-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	37
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.5
logP	2.4849
PSA	37.3
MR	65.5978
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-82.33862
PM7_Total_Energy_ev	-2580.30692
PM7_Electronic_Energy_ev	-17633.16126
PM7_Dipole_Debye	5.05838
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.98
PM7_LUMO_Energy_ev	-0.343
PM7_COSMO_Area_square_ang	259.41
PM7_COSMO_Volue_cubic_ang	291.99
PM7_Electron_Affinity_ev	0.343
PM7_Ionization_Energy_ev	9.98
PM7_Energy_Gap_ev	9.637
PM7_Global_Hardness_ev	4.8185
PM7_Global_Softness_ev	0.20753346477119436
PM7_Chemical_Potential_ev	-5.1615
PM7_Electronigativity_ev	5.1615
PM7_Back_Donation_Energy_ev	-1.204625
PM7_Electrophilicity_ev	2.764458052298433
OPENEYE_Name	(3~{R},4~{S},4~{a}~{S},6~{R})-3-hydroxy-6-isopropenyl-4-methyl-4,4~{a},5,6,7,8-hexahydro-3~{H}-naphthalen-2-one
SMILES	C1=C2CCC(CC2C(C(C1=O)O)C)C(=C)C
Canonical_SMILES	CC(=C)[C@@H]1CCC2=CC(=O)[C@@H]([C@H]([C@@H]2C1)C)O
InChI	1/C14H20O2/c1-8(2)10-4-5-11-7-13(15)14(16)9(3)12(11)6-10/h7,9-10,12,14,16H,1,4-6H2,2-3H3
InChI_3D	1S/C14H20O2/c1-8(2)10-4-5-11-7-13(15)14(16)9(3)12(11)6-10/h7,9-10,12,14,16H,1,4-6H2,2-3H3/t9-,10+,12-,14+/m0/s1
AuxInfo	1/0/N:4,13,14,7,6,8,1,5,12,11,2,9,3,10,15,16/rA:36cCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;s6;;s2s8;s3;s5s7s8;s9s10;s5;s12;d3;s10;s1;s4;s4;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s16;/rC:.8679,-.4978,0;1.7371,0,0;;3.4294,3.4184,0;4.0722,2.6523,0;2.6038,-.4989,0;3.4748,.0022,0;2.6012,1.5124,0;1.7358,1.0057,0;0,1.0057,0;3.4735,1.0079,0;.8679,1.5135,0;5.057,2.8259,0;-.2596,2.8519,0;-.8653,-.5012,0;-.9845,.8302,0;.8677,-.9978,0;3.6005,3.8882,0;2.937,3.3316,0;2.925,-.8821,0;2.2825,-.882,0;3.9672,.0892,0;3.6455,-.4677,0;2.2783,1.8942,0;2.922,1.8959,0;1.3022,.7567,0;-.1728,1.4749,0;3.966,.9214,0;1.19,1.8959,0;5.1438,2.3335,0;4.9702,3.3183,0;5.5494,2.9127,0;.1228,3.174,0;-.642,2.5298,0;-.5817,3.2343,0;-1.3066,1.2126,0;
Duplicates	ChEBI5440_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5440_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5440_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5440_t0.sdf