CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183941 (98686)

Formula C₁₅H₂₀O₃

MW 248.32

InChIKey ZFHSKBJBODQVBX-HCKMINDGNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 39

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 3

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.21

logP 2.9689

PSA 54.37

MR 71.0148

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -121.81161

PM7_Total_Energy_ev -2998.58683

PM7_Electronic_Energy_ev -21200.83745

PM7_Dipole_Debye 5.11461

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.601

PM7_LUMO_Energy_ev -0.554

PM7_COSMO_Area_square_ang 271.47

PM7_COSMO_Volue_cubic_ang 316.25

PM7_Electron_Affinity_ev 0.554

PM7_Ionization_Energy_ev 9.601

PM7_Energy_Gap_ev 9.047

PM7_Global_Hardness_ev 4.5235

PM7_Global_Softness_ev 0.22106775726760253

PM7_Chemical_Potential_ev -5.0775

PM7_Electronigativity_ev 5.0775

PM7_Back_Donation_Energy_ev -1.130875

PM7_Electrophilicity_ev 2.849674615894772

OPENEYE_Name 2-[(5~{R},8~{S},8~{a}~{S})-3,8-dimethyl-2-oxo-4,5,6,7,8,8~{a}-hexahydro-1~{H}-azulen-5-yl]prop-2-enoic acid

SMILES C1(=C2CC(CCC(C2CC1=O)C)C(=C)C(=O)O)C

Canonical_SMILES C[C@H]1CC[C@H](CC2=C(C(=O)C[C@@H]12)C)C(=C)C(=O)O

InChI 1/C15H20O3/c1-8-4-5-11(9(2)15(17)18)6-13-10(3)14(16)7-12(8)13/h8,11-12H,2,4-7H2,1,3H3,(H,17,18)/f/h17H

InChI_3D 1S/C15H20O3/c1-8-4-5-11(9(2)15(17)18)6-13-10(3)14(16)7-12(8)13/h8,11-12H,2,4-7H2,1,3H3,(H,17,18)/t8-,11+,12-/m0/s1

AuxInfo 1/1/N:15,4,14,10,9,7,8,13,5,1,12,11,2,3,6,16,17,18/E:(17,18)/F:15,4,14,10,9,7,8,13,5,1,12,11,2,3,6,16,18,17/rA:38cCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s5;s2;s3;;s9;s2s8;s5s7s9;s10s11;s1;s13;d3;d6;s6;s4;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s18;/rC:3.15,-.8066,0;2.1989,-.4923,0;3.7428,.0008,0;1.3079,-3.1513,0;.4401,-2.6543,0;-.4242,-3.1573,0;1.4131,-1.1217,0;3.1582,.8139,0;;.4318,.9084,0;2.2003,.5077,0;.434,-.9043,0;1.4123,1.1345,0;3.4543,-1.7592,0;2.1931,1.7592,0;4.7428,-.0042,0;-1.2919,-2.6603,0;-.4207,-4.1573,0;1.74,-2.8998,0;1.3096,-3.6513,0;1.8051,-1.4321,0;1.1983,-1.5732,0;2.957,1.2716,0;3.5924,1.0618,0;-.3907,-.3121,0;-.3918,.3106,0;-.0561,1.0176,0;.4302,1.4084,0;1.7498,.2908,0;-.0533,-1.0161,0;1.1945,1.5846,0;2.978,-1.9113,0;3.9306,-1.6071,0;3.6064,-2.2355,0;1.8808,2.1496,0;2.5055,1.3688,0;2.5836,2.0716,0;-.8528,-4.4088,0;

Duplicates ChEBI183941

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183941.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183941.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183941.sdf

Formula	C₁₅H₂₀O₃
MW	248.32
InChIKey	ZFHSKBJBODQVBX-HCKMINDGNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	39
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	3
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.21
logP	2.9689
PSA	54.37
MR	71.0148
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-121.81161
PM7_Total_Energy_ev	-2998.58683
PM7_Electronic_Energy_ev	-21200.83745
PM7_Dipole_Debye	5.11461
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.601
PM7_LUMO_Energy_ev	-0.554
PM7_COSMO_Area_square_ang	271.47
PM7_COSMO_Volue_cubic_ang	316.25
PM7_Electron_Affinity_ev	0.554
PM7_Ionization_Energy_ev	9.601
PM7_Energy_Gap_ev	9.047
PM7_Global_Hardness_ev	4.5235
PM7_Global_Softness_ev	0.22106775726760253
PM7_Chemical_Potential_ev	-5.0775
PM7_Electronigativity_ev	5.0775
PM7_Back_Donation_Energy_ev	-1.130875
PM7_Electrophilicity_ev	2.849674615894772
OPENEYE_Name	2-[(5~{R},8~{S},8~{a}~{S})-3,8-dimethyl-2-oxo-4,5,6,7,8,8~{a}-hexahydro-1~{H}-azulen-5-yl]prop-2-enoic acid
SMILES	C1(=C2CC(CCC(C2CC1=O)C)C(=C)C(=O)O)C
Canonical_SMILES	C[C@H]1CC[C@H](CC2=C(C(=O)C[C@@H]12)C)C(=C)C(=O)O
InChI	1/C15H20O3/c1-8-4-5-11(9(2)15(17)18)6-13-10(3)14(16)7-12(8)13/h8,11-12H,2,4-7H2,1,3H3,(H,17,18)/f/h17H
InChI_3D	1S/C15H20O3/c1-8-4-5-11(9(2)15(17)18)6-13-10(3)14(16)7-12(8)13/h8,11-12H,2,4-7H2,1,3H3,(H,17,18)/t8-,11+,12-/m0/s1
AuxInfo	1/1/N:15,4,14,10,9,7,8,13,5,1,12,11,2,3,6,16,17,18/E:(17,18)/F:15,4,14,10,9,7,8,13,5,1,12,11,2,3,6,16,18,17/rA:38cCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s5;s2;s3;;s9;s2s8;s5s7s9;s10s11;s1;s13;d3;d6;s6;s4;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s18;/rC:3.15,-.8066,0;2.1989,-.4923,0;3.7428,.0008,0;1.3079,-3.1513,0;.4401,-2.6543,0;-.4242,-3.1573,0;1.4131,-1.1217,0;3.1582,.8139,0;;.4318,.9084,0;2.2003,.5077,0;.434,-.9043,0;1.4123,1.1345,0;3.4543,-1.7592,0;2.1931,1.7592,0;4.7428,-.0042,0;-1.2919,-2.6603,0;-.4207,-4.1573,0;1.74,-2.8998,0;1.3096,-3.6513,0;1.8051,-1.4321,0;1.1983,-1.5732,0;2.957,1.2716,0;3.5924,1.0618,0;-.3907,-.3121,0;-.3918,.3106,0;-.0561,1.0176,0;.4302,1.4084,0;1.7498,.2908,0;-.0533,-1.0161,0;1.1945,1.5846,0;2.978,-1.9113,0;3.9306,-1.6071,0;3.6064,-2.2355,0;1.8808,2.1496,0;2.5055,1.3688,0;2.5836,2.0716,0;-.8528,-4.4088,0;
Duplicates	ChEBI183941
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183941.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183941.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183941.sdf