CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183320 (98136)

Formula C₁₇H₂₆O₃

MW 278.39

InChIKey SLKXYDPIYYJVRG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 47

Rotat_Bonds 4

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 2.26

logP 3.2376

PSA 46.53

MR 80.8438

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -141.30343

PM7_Total_Energy_ev -3325.50014

PM7_Electronic_Energy_ev -26365.33712

PM7_Dipole_Debye 3.64711

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.549

PM7_LUMO_Energy_ev 0.885

PM7_COSMO_Area_square_ang 305.99

PM7_COSMO_Volue_cubic_ang 370.21

PM7_Electron_Affinity_ev -0.885

PM7_Ionization_Energy_ev 9.549

PM7_Energy_Gap_ev 10.434

PM7_Global_Hardness_ev 5.217

PM7_Global_Softness_ev 0.19168104274487252

PM7_Chemical_Potential_ev -4.332

PM7_Electronigativity_ev 4.332

PM7_Back_Donation_Energy_ev -1.30425

PM7_Electrophilicity_ev 1.7985646923519263

OPENEYE_Name [(1~{S},2~{R},4~{R},7~{R},8~{a}~{R})-4-hydroxy-7-isopropenyl-1,8~{a}-dimethyl-2,3,4,6,7,8-hexahydro-1~{H}-naphthalen-2-yl] acetate

SMILES C1=C2C(CC(C(C2(CC(C1)C(=C)C)C)C)OC(=O)C)O

Canonical_SMILES CC(=O)O[C@@H]1C[C@@H](O)C2=CC[C@H](C[C@@]2([C@@H]1C)C)C(=C)C

InChI 1/C17H26O3/c1-10(2)13-6-7-14-15(19)8-16(20-12(4)18)11(3)17(14,5)9-13/h7,11,13,15-16,19H,1,6,8-9H2,2-5H3

InChI_3D 1S/C17H26O3/c1-10(2)13-6-7-14-15(19)8-16(20-12(4)18)11(3)17(14,5)9-13/h7,11,13,15-16,19H,1,6,8-9H2,2-5H3/t11-,13-,15-,16-,17-/m1/s1

AuxInfo 1/0/N:3,14,16,15,17,6,1,7,8,4,11,5,10,2,9,12,13,18,19,20/rA:46cCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s1;;;s2s7;s4s6s8;;s7s11;s2s8s11;s4;s5;s11;s13;d5;s9;s5s12;s1;s3;s3;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s19;/rC:.8679,-.4978,0;1.7371,0,0;-2.063,-.2419,0;-1.7228,.6985,0;5.057,2.8259,0;;3.4748,.0022,0;.8679,1.5135,0;2.6038,-.4989,0;0,1.0057,0;2.6012,1.5124,0;3.4735,1.0079,0;1.7358,1.0057,0;-2.3671,1.4633,0;5.3991,3.7656,0;1.9555,2.276,0;2.6037,.5089,0;5.6997,2.0598,0;3.7279,-1.8401,0;4.0722,2.6523,0;.8677,-.9978,0;-2.5553,-.3296,0;-1.7409,-.6243,0;-.1701,-.4702,0;-.4925,.0864,0;3.9672,.0892,0;3.6455,-.4677,0;.5458,1.8959,0;1.19,1.8959,0;2.2825,-.882,0;-.1728,1.4749,0;2.922,1.8959,0;3.966,.9214,0;-1.9847,1.7854,0;-2.7495,1.1412,0;-2.6892,1.8457,0;4.9292,3.9366,0;5.8689,3.5945,0;5.5701,4.2354,0;1.5737,1.9531,0;2.3373,2.5988,0;1.6326,2.6578,0;2.3553,.075,0;2.8521,.9428,0;3.0376,.2605,0;3.5566,-2.3099,0;

Duplicates ChEBI183320

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183320.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183320.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183320.sdf

Formula	C₁₇H₂₆O₃
MW	278.39
InChIKey	SLKXYDPIYYJVRG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	47
Rotat_Bonds	4
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	2.26
logP	3.2376
PSA	46.53
MR	80.8438
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-141.30343
PM7_Total_Energy_ev	-3325.50014
PM7_Electronic_Energy_ev	-26365.33712
PM7_Dipole_Debye	3.64711
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.549
PM7_LUMO_Energy_ev	0.885
PM7_COSMO_Area_square_ang	305.99
PM7_COSMO_Volue_cubic_ang	370.21
PM7_Electron_Affinity_ev	-0.885
PM7_Ionization_Energy_ev	9.549
PM7_Energy_Gap_ev	10.434
PM7_Global_Hardness_ev	5.217
PM7_Global_Softness_ev	0.19168104274487252
PM7_Chemical_Potential_ev	-4.332
PM7_Electronigativity_ev	4.332
PM7_Back_Donation_Energy_ev	-1.30425
PM7_Electrophilicity_ev	1.7985646923519263
OPENEYE_Name	[(1~{S},2~{R},4~{R},7~{R},8~{a}~{R})-4-hydroxy-7-isopropenyl-1,8~{a}-dimethyl-2,3,4,6,7,8-hexahydro-1~{H}-naphthalen-2-yl] acetate
SMILES	C1=C2C(CC(C(C2(CC(C1)C(=C)C)C)C)OC(=O)C)O
Canonical_SMILES	CC(=O)O[C@@H]1C[C@@H](O)C2=CC[C@H](C[C@@]2([C@@H]1C)C)C(=C)C
InChI	1/C17H26O3/c1-10(2)13-6-7-14-15(19)8-16(20-12(4)18)11(3)17(14,5)9-13/h7,11,13,15-16,19H,1,6,8-9H2,2-5H3
InChI_3D	1S/C17H26O3/c1-10(2)13-6-7-14-15(19)8-16(20-12(4)18)11(3)17(14,5)9-13/h7,11,13,15-16,19H,1,6,8-9H2,2-5H3/t11-,13-,15-,16-,17-/m1/s1
AuxInfo	1/0/N:3,14,16,15,17,6,1,7,8,4,11,5,10,2,9,12,13,18,19,20/rA:46cCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s1;;;s2s7;s4s6s8;;s7s11;s2s8s11;s4;s5;s11;s13;d5;s9;s5s12;s1;s3;s3;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s19;/rC:.8679,-.4978,0;1.7371,0,0;-2.063,-.2419,0;-1.7228,.6985,0;5.057,2.8259,0;;3.4748,.0022,0;.8679,1.5135,0;2.6038,-.4989,0;0,1.0057,0;2.6012,1.5124,0;3.4735,1.0079,0;1.7358,1.0057,0;-2.3671,1.4633,0;5.3991,3.7656,0;1.9555,2.276,0;2.6037,.5089,0;5.6997,2.0598,0;3.7279,-1.8401,0;4.0722,2.6523,0;.8677,-.9978,0;-2.5553,-.3296,0;-1.7409,-.6243,0;-.1701,-.4702,0;-.4925,.0864,0;3.9672,.0892,0;3.6455,-.4677,0;.5458,1.8959,0;1.19,1.8959,0;2.2825,-.882,0;-.1728,1.4749,0;2.922,1.8959,0;3.966,.9214,0;-1.9847,1.7854,0;-2.7495,1.1412,0;-2.6892,1.8457,0;4.9292,3.9366,0;5.8689,3.5945,0;5.5701,4.2354,0;1.5737,1.9531,0;2.3373,2.5988,0;1.6326,2.6578,0;2.3553,.075,0;2.8521,.9428,0;3.0376,.2605,0;3.5566,-2.3099,0;
Duplicates	ChEBI183320
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183320.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183320.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183320.sdf