CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182460_t1 (97564)

Formula C₁₅H₁₈O₄

MW 262.3

InChIKey JFECXKXJUBWZCP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 5

ONatoms 4

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.11

logP 1.6785

PSA 60.44

MR 68.828

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -137.70248

PM7_Total_Energy_ev -3266.10195

PM7_Electronic_Energy_ev -23519.19174

PM7_Dipole_Debye 4.1195

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.861

PM7_LUMO_Energy_ev -0.888

PM7_COSMO_Area_square_ang 265.21

PM7_COSMO_Volue_cubic_ang 317.2

PM7_Electron_Affinity_ev 0.888

PM7_Ionization_Energy_ev 9.861

PM7_Energy_Gap_ev 8.973

PM7_Global_Hardness_ev 4.4865

PM7_Global_Softness_ev 0.22289089490694305

PM7_Chemical_Potential_ev -5.3745

PM7_Electronigativity_ev 5.3745

PM7_Back_Donation_Energy_ev -1.121625

PM7_Electrophilicity_ev 3.2191296389167503

OPENEYE_Name (3~{a}~{R},5~{S},5~{a}~{R},8~{a}~{S},9~{a}~{R})-5,8~{a}-dimethyl-1-methylene-4,5,5~{a},6,9,9~{a}-hexahydro-3~{a}~{H}-azuleno[6,7-b]furan-2,7,8-trione

SMILES C1C2C(CC3C(C(=C)C(=O)O3)CC2(C(=O)C1=O)C)C

Canonical_SMILES C=C1C(=O)O[C@H]2[C@@H]1C[C@@]1(C)[C@@H]([C@H](C2)C)CC(=O)C1=O

InChI 1/C15H18O4/c1-7-4-12-9(8(2)14(18)19-12)6-15(3)10(7)5-11(16)13(15)17/h7,9-10,12H,2,4-6H2,1,3H3

InChI_3D 1S/C15H18O4/c1-7-4-12-9(8(2)14(18)19-12)6-15(3)10(7)5-11(16)13(15)17/h7,9-10,12H,2,4-6H2,1,3H3/t7-,9+,10+,12+,15-/m0/s1

AuxInfo 1/0/N:14,6,15,7,1,8,9,3,10,2,4,12,11,5,13,16,19,17,18/rA:37cCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHH/rB:s1;;s1;s3;d3;;;s2s7;s3s8;s4;s7s10;s2s8s11;s9;s13;d4;d5;s5s12;d11;s1;s1;s2;s6;s6;s7;s7;s8;s8;s9;s10;s12;s14;s14;s14;s15;s15;s15;/rC:-.4059,.923,0;-1.4092,.8224,0;-4.2993,-.6907,0;;-5.0616,-.0312,0;-4.3842,-1.6871,0;-3.0402,1.5998,0;-2.5269,-.5993,0;-2.0402,1.6011,0;-3.4364,-.1697,0;-.7527,-.6713,0;-3.6654,.8119,0;-1.6236,-.1629,0;-2.4355,3.3059,0;-1.6921,-1.9116,0;.9772,-.2125,0;-6.0355,-.2583,0;-4.6697,.8976,0;-.6529,-1.6663,0;-.5075,1.4126,0;.0703,1.0753,0;-1.8956,.7068,0;-3.974,-1.973,0;-4.8369,-1.8994,0;-3.4911,1.8158,0;-2.9298,2.0874,0;-2.2139,-.9892,0;-2.8365,-.9919,0;-1.5909,1.8206,0;-3.0474,.1444,0;-3.9926,.4338,0;-1.9485,3.4188,0;-2.9226,3.1929,0;-2.5485,3.7929,0;-1.1925,-1.9311,0;-2.1918,-1.892,0;-1.7117,-2.4112,0;

Duplicates ChEBI182460_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182460_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182460_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182460_t1.sdf

Formula	C₁₅H₁₈O₄
MW	262.3
InChIKey	JFECXKXJUBWZCP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	5
ONatoms	4
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.11
logP	1.6785
PSA	60.44
MR	68.828
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-137.70248
PM7_Total_Energy_ev	-3266.10195
PM7_Electronic_Energy_ev	-23519.19174
PM7_Dipole_Debye	4.1195
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.861
PM7_LUMO_Energy_ev	-0.888
PM7_COSMO_Area_square_ang	265.21
PM7_COSMO_Volue_cubic_ang	317.2
PM7_Electron_Affinity_ev	0.888
PM7_Ionization_Energy_ev	9.861
PM7_Energy_Gap_ev	8.973
PM7_Global_Hardness_ev	4.4865
PM7_Global_Softness_ev	0.22289089490694305
PM7_Chemical_Potential_ev	-5.3745
PM7_Electronigativity_ev	5.3745
PM7_Back_Donation_Energy_ev	-1.121625
PM7_Electrophilicity_ev	3.2191296389167503
OPENEYE_Name	(3~{a}~{R},5~{S},5~{a}~{R},8~{a}~{S},9~{a}~{R})-5,8~{a}-dimethyl-1-methylene-4,5,5~{a},6,9,9~{a}-hexahydro-3~{a}~{H}-azuleno[6,7-b]furan-2,7,8-trione
SMILES	C1C2C(CC3C(C(=C)C(=O)O3)CC2(C(=O)C1=O)C)C
Canonical_SMILES	C=C1C(=O)O[C@H]2[C@@H]1C[C@@]1(C)[C@@H]([C@H](C2)C)CC(=O)C1=O
InChI	1/C15H18O4/c1-7-4-12-9(8(2)14(18)19-12)6-15(3)10(7)5-11(16)13(15)17/h7,9-10,12H,2,4-6H2,1,3H3
InChI_3D	1S/C15H18O4/c1-7-4-12-9(8(2)14(18)19-12)6-15(3)10(7)5-11(16)13(15)17/h7,9-10,12H,2,4-6H2,1,3H3/t7-,9+,10+,12+,15-/m0/s1
AuxInfo	1/0/N:14,6,15,7,1,8,9,3,10,2,4,12,11,5,13,16,19,17,18/rA:37cCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHH/rB:s1;;s1;s3;d3;;;s2s7;s3s8;s4;s7s10;s2s8s11;s9;s13;d4;d5;s5s12;d11;s1;s1;s2;s6;s6;s7;s7;s8;s8;s9;s10;s12;s14;s14;s14;s15;s15;s15;/rC:-.4059,.923,0;-1.4092,.8224,0;-4.2993,-.6907,0;;-5.0616,-.0312,0;-4.3842,-1.6871,0;-3.0402,1.5998,0;-2.5269,-.5993,0;-2.0402,1.6011,0;-3.4364,-.1697,0;-.7527,-.6713,0;-3.6654,.8119,0;-1.6236,-.1629,0;-2.4355,3.3059,0;-1.6921,-1.9116,0;.9772,-.2125,0;-6.0355,-.2583,0;-4.6697,.8976,0;-.6529,-1.6663,0;-.5075,1.4126,0;.0703,1.0753,0;-1.8956,.7068,0;-3.974,-1.973,0;-4.8369,-1.8994,0;-3.4911,1.8158,0;-2.9298,2.0874,0;-2.2139,-.9892,0;-2.8365,-.9919,0;-1.5909,1.8206,0;-3.0474,.1444,0;-3.9926,.4338,0;-1.9485,3.4188,0;-2.9226,3.1929,0;-2.5485,3.7929,0;-1.1925,-1.9311,0;-2.1918,-1.892,0;-1.7117,-2.4112,0;
Duplicates	ChEBI182460_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182460_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182460_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182460_t1.sdf