CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3888 (1545)

Formula C₁₅H₂₀O₄

MW 264.32

InChIKey GEUJJEYGSRWXPC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 41

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 0.82

logP 1.6144

PSA 63.6

MR 69.8278

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -154.61287

PM7_Total_Energy_ev -3293.46854

PM7_Electronic_Energy_ev -24881.87603

PM7_Dipole_Debye 8.53181

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.879

PM7_LUMO_Energy_ev -0.122

PM7_COSMO_Area_square_ang 261.36

PM7_COSMO_Volue_cubic_ang 319.05

PM7_Electron_Affinity_ev 0.122

PM7_Ionization_Energy_ev 9.879

PM7_Energy_Gap_ev 9.757

PM7_Global_Hardness_ev 4.8785

PM7_Global_Softness_ev 0.204981039253869

PM7_Chemical_Potential_ev -5.0005

PM7_Electronigativity_ev 5.0005

PM7_Back_Donation_Energy_ev -1.219625

PM7_Electrophilicity_ev 2.5627754688941273

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

SMILES C1(=C)C(=O)OC2C1CCC(C3(C2(C(=O)CC3)C)O)C

Canonical_SMILES O=C1O[C@@H]2[C@H](C1=C)CC[C@@H]([C@]1([C@@]2(C)C(=O)CC1)O)C

InChI 1/C15H20O4/c1-8-4-5-10-9(2)13(17)19-12(10)14(3)11(16)6-7-15(8,14)18/h8,10,12,18H,2,4-7H2,1,3H3

InChI_3D 1S/C15H20O4/c1-8-4-5-10-9(2)13(17)19-12(10)14(3)11(16)6-7-15(8,14)18/h8,10,12,18H,2,4-7H2,1,3H3/t8-,10-,12+,14-,15+/m0/s1

AuxInfo 1/0/N:14,4,15,8,7,5,6,10,1,9,3,11,2,12,13,17,16,19,18/rA:39cCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHH/rB:s1;;d1;s3;s5;;s7;s1s7;s8;s9;s3s11;s6s10s12;s10;s12;d2;d3;s2s11;s13;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s14;s14;s14;s15;s15;s15;s19;/rC:-2.0725,-1.7898,0;-2.019,-2.8023,0;1.0708,-3.0611,0;-2.9114,-1.2455,0;2.0502,-2.7917,0;2.0965,-1.7773,0;-.9097,-.4394,0;;-1.1263,-1.4261,0;.9159,-.4326,0;-.4879,-2.2137,0;.5121,-2.2129,0;1.1461,-1.4195,0;1.294,1.2761,0;-.3173,-3.7539,0;-2.7958,-3.4321,0;.7186,-3.997,0;-1.0396,-3.064,0;.1708,-1.1988,0;-2.8855,-.7462,0;-3.3568,-1.4727,0;2.5493,-2.7622,0;2.1317,-3.285,0;2.2227,-1.2935,0;2.5909,-1.8522,0;-1.4097,-.4424,0;-1.0227,.0477,0;-.313,.3899,0;.3096,.3926,0;-.6398,-1.3109,0;1.4159,-.4298,0;-.9872,-2.2401,0;.8058,1.3841,0;1.7822,1.168,0;1.4021,1.7642,0;.123,-3.9908,0;-.7576,-3.5169,0;-.5543,-4.1941,0;.0225,-.7213,0;

Duplicates ChEBI3888

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3888.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3888.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3888.sdf

Formula	C₁₅H₂₀O₄
MW	264.32
InChIKey	GEUJJEYGSRWXPC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	41
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	0.82
logP	1.6144
PSA	63.6
MR	69.8278
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-154.61287
PM7_Total_Energy_ev	-3293.46854
PM7_Electronic_Energy_ev	-24881.87603
PM7_Dipole_Debye	8.53181
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.879
PM7_LUMO_Energy_ev	-0.122
PM7_COSMO_Area_square_ang	261.36
PM7_COSMO_Volue_cubic_ang	319.05
PM7_Electron_Affinity_ev	0.122
PM7_Ionization_Energy_ev	9.879
PM7_Energy_Gap_ev	9.757
PM7_Global_Hardness_ev	4.8785
PM7_Global_Softness_ev	0.204981039253869
PM7_Chemical_Potential_ev	-5.0005
PM7_Electronigativity_ev	5.0005
PM7_Back_Donation_Energy_ev	-1.219625
PM7_Electrophilicity_ev	2.5627754688941273
OPENEYE_Name	(3~{a}~{S},6~{S},6~{a}~{R},9~{a}~{S},9~{b}~{R})-6~{a}-hydroxy-6,9~{a}-dimethyl-3-methylene-4,5,6,7,8,9~{b}-hexahydro-3~{a}~{H}-azuleno[8,7-b]furan-2,9-dione
SMILES	C1(=C)C(=O)OC2C1CCC(C3(C2(C(=O)CC3)C)O)C
Canonical_SMILES	O=C1O[C@@H]2[C@H](C1=C)CC[C@@H]([C@]1([C@@]2(C)C(=O)CC1)O)C
InChI	1/C15H20O4/c1-8-4-5-10-9(2)13(17)19-12(10)14(3)11(16)6-7-15(8,14)18/h8,10,12,18H,2,4-7H2,1,3H3
InChI_3D	1S/C15H20O4/c1-8-4-5-10-9(2)13(17)19-12(10)14(3)11(16)6-7-15(8,14)18/h8,10,12,18H,2,4-7H2,1,3H3/t8-,10-,12+,14-,15+/m0/s1
AuxInfo	1/0/N:14,4,15,8,7,5,6,10,1,9,3,11,2,12,13,17,16,19,18/rA:39cCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHH/rB:s1;;d1;s3;s5;;s7;s1s7;s8;s9;s3s11;s6s10s12;s10;s12;d2;d3;s2s11;s13;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s14;s14;s14;s15;s15;s15;s19;/rC:-2.0725,-1.7898,0;-2.019,-2.8023,0;1.0708,-3.0611,0;-2.9114,-1.2455,0;2.0502,-2.7917,0;2.0965,-1.7773,0;-.9097,-.4394,0;;-1.1263,-1.4261,0;.9159,-.4326,0;-.4879,-2.2137,0;.5121,-2.2129,0;1.1461,-1.4195,0;1.294,1.2761,0;-.3173,-3.7539,0;-2.7958,-3.4321,0;.7186,-3.997,0;-1.0396,-3.064,0;.1708,-1.1988,0;-2.8855,-.7462,0;-3.3568,-1.4727,0;2.5493,-2.7622,0;2.1317,-3.285,0;2.2227,-1.2935,0;2.5909,-1.8522,0;-1.4097,-.4424,0;-1.0227,.0477,0;-.313,.3899,0;.3096,.3926,0;-.6398,-1.3109,0;1.4159,-.4298,0;-.9872,-2.2401,0;.8058,1.3841,0;1.7822,1.168,0;1.4021,1.7642,0;.123,-3.9908,0;-.7576,-3.5169,0;-.5543,-4.1941,0;.0225,-.7213,0;
Duplicates	ChEBI3888
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3888.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3888.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3888.sdf