CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182460_t0 (97563)

Formula C₁₅H₁₈O₄

MW 262.3

InChIKey DYBGVZNCIXACSP-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 1

Unbranched_Chain 1

Chiral_Centers 5

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.68

logP 1.3904

PSA 63.6

MR 69.3158

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -134.74543

PM7_Total_Energy_ev -3265.98116

PM7_Electronic_Energy_ev -23355.37987

PM7_Dipole_Debye 1.78241

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.213

PM7_LUMO_Energy_ev -0.646

PM7_COSMO_Area_square_ang 267.01

PM7_COSMO_Volue_cubic_ang 318.3

PM7_Electron_Affinity_ev 0.646

PM7_Ionization_Energy_ev 10.213

PM7_Energy_Gap_ev 9.567

PM7_Global_Hardness_ev 4.7835

PM7_Global_Softness_ev 0.20905194940942826

PM7_Chemical_Potential_ev -5.4295

PM7_Electronigativity_ev 5.4295

PM7_Back_Donation_Energy_ev -1.195875

PM7_Electrophilicity_ev 3.0813703616598724

OPENEYE_Name (3~{a}~{R},5~{S},8~{R},8~{a}~{S},9~{a}~{R})-8-hydroxy-5,8~{a}-dimethyl-1-methylene-3~{a},4,5,8,9,9~{a}-hexahydroazuleno[6,5-b]furan-2,7-dione

SMILES C1=C2C(CC3C(C(=C)C(=O)O3)CC2(C(C1=O)O)C)C

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

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/h5,7,9,12-13,17H,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/h5,7,9,12-13,17H,2,4,6H2,1,3H3/t7-,9+,12+,13-,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:d1;;s1;s3;d3;;;s2s7;s3s8;s4;s7s10;s2s8s11;s9;s13;d4;d5;s5s12;s11;s1;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s14;s14;s14;s15;s15;s15;s19;/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;-2.409,.4561,0;.9772,-.2125,0;-6.0355,-.2583,0;-4.6697,.8976,0;-.0127,-1.344,0;-.1539,1.3548,0;-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;-3.8644,-.4281,0;-1.0485,-1.0744,0;-3.9926,.4338,0;-1.9485,3.4188,0;-2.9226,3.1929,0;-2.5485,3.7929,0;-2.0995,.8488,0;-2.7185,.0634,0;-2.8017,.7656,0;.4635,-1.1917,0;

Duplicates ChEBI182460_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182460_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182460_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182460_t0.sdf

Formula	C₁₅H₁₈O₄
MW	262.3
InChIKey	DYBGVZNCIXACSP-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	1
Unbranched_Chain	1
Chiral_Centers	5
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.68
logP	1.3904
PSA	63.6
MR	69.3158
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-134.74543
PM7_Total_Energy_ev	-3265.98116
PM7_Electronic_Energy_ev	-23355.37987
PM7_Dipole_Debye	1.78241
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.213
PM7_LUMO_Energy_ev	-0.646
PM7_COSMO_Area_square_ang	267.01
PM7_COSMO_Volue_cubic_ang	318.3
PM7_Electron_Affinity_ev	0.646
PM7_Ionization_Energy_ev	10.213
PM7_Energy_Gap_ev	9.567
PM7_Global_Hardness_ev	4.7835
PM7_Global_Softness_ev	0.20905194940942826
PM7_Chemical_Potential_ev	-5.4295
PM7_Electronigativity_ev	5.4295
PM7_Back_Donation_Energy_ev	-1.195875
PM7_Electrophilicity_ev	3.0813703616598724
OPENEYE_Name	(3~{a}~{R},5~{S},8~{R},8~{a}~{S},9~{a}~{R})-8-hydroxy-5,8~{a}-dimethyl-1-methylene-3~{a},4,5,8,9,9~{a}-hexahydroazuleno[6,5-b]furan-2,7-dione
SMILES	C1=C2C(CC3C(C(=C)C(=O)O3)CC2(C(C1=O)O)C)C
Canonical_SMILES	C=C1C(=O)O[C@H]2[C@@H]1C[C@@]1(C)C(=CC(=O)[C@@H]1O)[C@H](C2)C
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/h5,7,9,12-13,17H,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/h5,7,9,12-13,17H,2,4,6H2,1,3H3/t7-,9+,12+,13-,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:d1;;s1;s3;d3;;;s2s7;s3s8;s4;s7s10;s2s8s11;s9;s13;d4;d5;s5s12;s11;s1;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s14;s14;s14;s15;s15;s15;s19;/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;-2.409,.4561,0;.9772,-.2125,0;-6.0355,-.2583,0;-4.6697,.8976,0;-.0127,-1.344,0;-.1539,1.3548,0;-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;-3.8644,-.4281,0;-1.0485,-1.0744,0;-3.9926,.4338,0;-1.9485,3.4188,0;-2.9226,3.1929,0;-2.5485,3.7929,0;-2.0995,.8488,0;-2.7185,.0634,0;-2.8017,.7656,0;.4635,-1.1917,0;
Duplicates	ChEBI182460_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182460_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182460_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182460_t0.sdf