CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182568 (97622)

Formula C₁₅H₁₈O₃

MW 246.31

InChIKey JFFHVIUZNPTGGR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 18

Number_Rings 4

Number_Bonds 39

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 6

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.23

logP 2.2278

PSA 38.83

MR 67.223

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -67.16546

PM7_Total_Energy_ev -2969.56813

PM7_Electronic_Energy_ev -21348.27351

PM7_Dipole_Debye 3.76485

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.915

PM7_LUMO_Energy_ev -0.328

PM7_COSMO_Area_square_ang 255.25

PM7_COSMO_Volue_cubic_ang 301.12

PM7_Electron_Affinity_ev 0.328

PM7_Ionization_Energy_ev 9.915

PM7_Energy_Gap_ev 9.587

PM7_Global_Hardness_ev 4.7935

PM7_Global_Softness_ev 0.20861583394179617

PM7_Chemical_Potential_ev -5.1215

PM7_Electronigativity_ev 5.1215

PM7_Back_Donation_Energy_ev -1.198375

PM7_Electrophilicity_ev 2.735971862939397

OPENEYE_Name (1~{R},2~{S},4~{R},6~{S},10~{S},11~{R})-2-methyl-7,12-dimethylene-3,9-dioxatetracyclo[9.3.0.0^{2,4}.0^{6,10}]tetradecan-8-one

SMILES C1(=C)C(=O)OC2C1CC3C(O3)(C4C2C(=C)CC4)C

Canonical_SMILES C=C1C(=O)O[C@H]2[C@H]1C[C@H]1O[C@]1([C@H]1[C@@H]2C(=C)CC1)C

InChI 1/C15H18O3/c1-7-4-5-10-12(7)13-9(8(2)14(16)17-13)6-11-15(10,3)18-11/h9-13H,1-2,4-6H2,3H3

InChI_3D 1S/C15H18O3/c1-7-4-5-10-12(7)13-9(8(2)14(16)17-13)6-11-15(10,3)18-11/h9-13H,1-2,4-6H2,3H3/t9-,10+,11+,12-,13-,15-/m0/s1

AuxInfo 1/0/N:5,4,15,6,7,8,3,1,9,11,12,10,13,2,14,16,17,18/rA:36cCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHH/rB:s1;;d1;d3;s3;s6;;s1s8;s3;s7s10;s8;s9s10;s11s12;s14;d2;s2s13;s12s14;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13;s15;s15;s15;/rC:;-.309,-.9511,0;2.4678,-2.2774,0;-.5878,.809,0;1.8098,-3.0304,0;3.4637,-2.367,0;3.8568,-1.4475,0;1.5509,.8346,0;1,0,0;2.2453,-1.3024,0;3.1037,-.7895,0;2.5469,.9242,0;1.309,-.9511,0;3.2379,.2014,0;4.9497,-.1624,0;-1.2601,-1.2601,0;.5,-1.5388,0;3.5184,1.1613,0;-1.085,.7568,0;-.3844,1.2658,0;1.9714,-3.5036,0;1.3193,-2.9338,0;3.9415,-2.5144,0;3.3671,-2.8576,0;4.1446,-1.0386,0;4.2935,-1.691,0;1.0828,1.0103,0;1.618,1.33,0;1.4955,-.0671,0;2.2004,-.8044,0;3.0589,-1.2875,0;2.3712,.4561,0;1.3761,-1.4465,0;5.0536,.3266,0;4.8457,-.6515,0;5.4388,-.2664,0;

Duplicates ChEBI182568

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182568.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182568.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182568.sdf

Formula	C₁₅H₁₈O₃
MW	246.31
InChIKey	JFFHVIUZNPTGGR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	18
Number_Rings	4
Number_Bonds	39
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	6
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.23
logP	2.2278
PSA	38.83
MR	67.223
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-67.16546
PM7_Total_Energy_ev	-2969.56813
PM7_Electronic_Energy_ev	-21348.27351
PM7_Dipole_Debye	3.76485
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.915
PM7_LUMO_Energy_ev	-0.328
PM7_COSMO_Area_square_ang	255.25
PM7_COSMO_Volue_cubic_ang	301.12
PM7_Electron_Affinity_ev	0.328
PM7_Ionization_Energy_ev	9.915
PM7_Energy_Gap_ev	9.587
PM7_Global_Hardness_ev	4.7935
PM7_Global_Softness_ev	0.20861583394179617
PM7_Chemical_Potential_ev	-5.1215
PM7_Electronigativity_ev	5.1215
PM7_Back_Donation_Energy_ev	-1.198375
PM7_Electrophilicity_ev	2.735971862939397
OPENEYE_Name	(1~{R},2~{S},4~{R},6~{S},10~{S},11~{R})-2-methyl-7,12-dimethylene-3,9-dioxatetracyclo[9.3.0.0^{2,4}.0^{6,10}]tetradecan-8-one
SMILES	C1(=C)C(=O)OC2C1CC3C(O3)(C4C2C(=C)CC4)C
Canonical_SMILES	C=C1C(=O)O[C@H]2[C@H]1C[C@H]1O[C@]1([C@H]1[C@@H]2C(=C)CC1)C
InChI	1/C15H18O3/c1-7-4-5-10-12(7)13-9(8(2)14(16)17-13)6-11-15(10,3)18-11/h9-13H,1-2,4-6H2,3H3
InChI_3D	1S/C15H18O3/c1-7-4-5-10-12(7)13-9(8(2)14(16)17-13)6-11-15(10,3)18-11/h9-13H,1-2,4-6H2,3H3/t9-,10+,11+,12-,13-,15-/m0/s1
AuxInfo	1/0/N:5,4,15,6,7,8,3,1,9,11,12,10,13,2,14,16,17,18/rA:36cCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHH/rB:s1;;d1;d3;s3;s6;;s1s8;s3;s7s10;s8;s9s10;s11s12;s14;d2;s2s13;s12s14;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13;s15;s15;s15;/rC:;-.309,-.9511,0;2.4678,-2.2774,0;-.5878,.809,0;1.8098,-3.0304,0;3.4637,-2.367,0;3.8568,-1.4475,0;1.5509,.8346,0;1,0,0;2.2453,-1.3024,0;3.1037,-.7895,0;2.5469,.9242,0;1.309,-.9511,0;3.2379,.2014,0;4.9497,-.1624,0;-1.2601,-1.2601,0;.5,-1.5388,0;3.5184,1.1613,0;-1.085,.7568,0;-.3844,1.2658,0;1.9714,-3.5036,0;1.3193,-2.9338,0;3.9415,-2.5144,0;3.3671,-2.8576,0;4.1446,-1.0386,0;4.2935,-1.691,0;1.0828,1.0103,0;1.618,1.33,0;1.4955,-.0671,0;2.2004,-.8044,0;3.0589,-1.2875,0;2.3712,.4561,0;1.3761,-1.4465,0;5.0536,.3266,0;4.8457,-.6515,0;5.4388,-.2664,0;
Duplicates	ChEBI182568
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182568.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182568.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182568.sdf