CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187744 (102147)

Formula C₁₅H₂₀O₃

MW 248.32

InChIKey NFLNZGQBGCPDMT-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 3

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 3

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.08

logP 1.8879

PSA 54.37

MR 68.1848

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -97.4351

PM7_Total_Energy_ev -2997.53788

PM7_Electronic_Energy_ev -21676.28033

PM7_Dipole_Debye 4.70217

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.868

PM7_LUMO_Energy_ev -0.434

PM7_COSMO_Area_square_ang 267.45

PM7_COSMO_Volue_cubic_ang 316.31

PM7_Electron_Affinity_ev 0.434

PM7_Ionization_Energy_ev 9.868

PM7_Energy_Gap_ev 9.434

PM7_Global_Hardness_ev 4.717

PM7_Global_Softness_ev 0.21199915200339198

PM7_Chemical_Potential_ev -5.151

PM7_Electronigativity_ev 5.151

PM7_Back_Donation_Energy_ev -1.17925

PM7_Electrophilicity_ev 2.8124656561373755

OPENEYE_Name (1~{a}~{R},5~{a}~{R},6~{S},6~{a}~{R})-6-hydroxy-4,4,6~{a}-trimethyl-3,5,5~{a},6-tetrahydro-1~{H}-cyclopropa[f]indene-1~{a},2-dicarbaldehyde

SMILES C1(=C2CC(CC2C(C3(C1(C3)C=O)C)O)(C)C)C=O

Canonical_SMILES O=CC1=C2CC(C[C@H]2[C@@H]([C@]2([C@]1(C=O)C2)C)O)(C)C

InChI 1/C15H20O3/c1-13(2)4-9-10(5-13)12(18)14(3)7-15(14,8-17)11(9)6-16/h6,8,10,12,18H,4-5,7H2,1-3H3

InChI_3D 1S/C15H20O3/c1-13(2)4-9-10(5-13)12(18)14(3)7-15(14,8-17)11(9)6-16/h6,8,10,12,18H,4-5,7H2,1-3H3/t10-,12+,14+,15+/m1/s1

AuxInfo 1/0/N:14,15,13,5,6,3,7,4,2,8,1,9,12,11,10,16,17,18/E:(1,2)/rA:38cCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;;;s2s6;s8;s1s4s7;s7s9s10;s5s6;s11;s12;s12;d3;d4;s9;s3;s4;s5;s5;s6;s6;s7;s7;s8;s9;s13;s13;s13;s14;s14;s14;s15;s15;s15;s18;/rC:;-.5,-.866,0;-.875,1.5155,0;1,1,0;-1.4781,-1.0739,0;-.6691,-2.4752,0;2,0,0;0,-1.7321,0;1,-1.7321,0;1,0,0;1.5,-.866,0;-1.5827,-2.0685,0;3.0155,-1.741,0;-2.1235,-3.7328,0;-3.2944,-1.7046,0;-.375,2.3816,0;1.866,1.5,0;1.9397,-2.0741,0;-1.375,1.5155,0;.567,1.25,0;-1.9781,-1.0739,0;-1.5304,-.5767,0;-.2646,-2.7691,0;-.9191,-2.9082,0;2.0868,.4924,0;2.4698,-.171,0;.25,-1.299,0;.9132,-2.2245,0;3.2655,-1.308,0;2.7655,-2.174,0;3.4486,-1.991,0;-1.6479,-3.8873,0;-2.599,-3.5783,0;-2.278,-4.2083,0;-3.3984,-2.1937,0;-3.1905,-1.2155,0;-3.7835,-1.6007,0;2.0265,-2.5665,0;

Duplicates ChEBI187744

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187744.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187744.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187744.sdf

Formula	C₁₅H₂₀O₃
MW	248.32
InChIKey	NFLNZGQBGCPDMT-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	3
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	3
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.08
logP	1.8879
PSA	54.37
MR	68.1848
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-97.4351
PM7_Total_Energy_ev	-2997.53788
PM7_Electronic_Energy_ev	-21676.28033
PM7_Dipole_Debye	4.70217
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.868
PM7_LUMO_Energy_ev	-0.434
PM7_COSMO_Area_square_ang	267.45
PM7_COSMO_Volue_cubic_ang	316.31
PM7_Electron_Affinity_ev	0.434
PM7_Ionization_Energy_ev	9.868
PM7_Energy_Gap_ev	9.434
PM7_Global_Hardness_ev	4.717
PM7_Global_Softness_ev	0.21199915200339198
PM7_Chemical_Potential_ev	-5.151
PM7_Electronigativity_ev	5.151
PM7_Back_Donation_Energy_ev	-1.17925
PM7_Electrophilicity_ev	2.8124656561373755
OPENEYE_Name	(1~{a}~{R},5~{a}~{R},6~{S},6~{a}~{R})-6-hydroxy-4,4,6~{a}-trimethyl-3,5,5~{a},6-tetrahydro-1~{H}-cyclopropa[f]indene-1~{a},2-dicarbaldehyde
SMILES	C1(=C2CC(CC2C(C3(C1(C3)C=O)C)O)(C)C)C=O
Canonical_SMILES	O=CC1=C2CC(C[C@H]2[C@@H]([C@]2([C@]1(C=O)C2)C)O)(C)C
InChI	1/C15H20O3/c1-13(2)4-9-10(5-13)12(18)14(3)7-15(14,8-17)11(9)6-16/h6,8,10,12,18H,4-5,7H2,1-3H3
InChI_3D	1S/C15H20O3/c1-13(2)4-9-10(5-13)12(18)14(3)7-15(14,8-17)11(9)6-16/h6,8,10,12,18H,4-5,7H2,1-3H3/t10-,12+,14+,15+/m1/s1
AuxInfo	1/0/N:14,15,13,5,6,3,7,4,2,8,1,9,12,11,10,16,17,18/E:(1,2)/rA:38cCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;;;s2s6;s8;s1s4s7;s7s9s10;s5s6;s11;s12;s12;d3;d4;s9;s3;s4;s5;s5;s6;s6;s7;s7;s8;s9;s13;s13;s13;s14;s14;s14;s15;s15;s15;s18;/rC:;-.5,-.866,0;-.875,1.5155,0;1,1,0;-1.4781,-1.0739,0;-.6691,-2.4752,0;2,0,0;0,-1.7321,0;1,-1.7321,0;1,0,0;1.5,-.866,0;-1.5827,-2.0685,0;3.0155,-1.741,0;-2.1235,-3.7328,0;-3.2944,-1.7046,0;-.375,2.3816,0;1.866,1.5,0;1.9397,-2.0741,0;-1.375,1.5155,0;.567,1.25,0;-1.9781,-1.0739,0;-1.5304,-.5767,0;-.2646,-2.7691,0;-.9191,-2.9082,0;2.0868,.4924,0;2.4698,-.171,0;.25,-1.299,0;.9132,-2.2245,0;3.2655,-1.308,0;2.7655,-2.174,0;3.4486,-1.991,0;-1.6479,-3.8873,0;-2.599,-3.5783,0;-2.278,-4.2083,0;-3.3984,-2.1937,0;-3.1905,-1.2155,0;-3.7835,-1.6007,0;2.0265,-2.5665,0;
Duplicates	ChEBI187744
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187744.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187744.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187744.sdf