CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2313 (545)

Formula C₁₅H₁₆O₄

MW 260.29

InChIKey NIYXMGSLECQTQT-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 37

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 3

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 -0.13

logP 1.3121

PSA 63.6

MR 69.1018

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -113.04535

PM7_Total_Energy_ev -3238.40356

PM7_Electronic_Energy_ev -22444.21292

PM7_Dipole_Debye 3.7674

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.999

PM7_LUMO_Energy_ev -0.546

PM7_COSMO_Area_square_ang 268.39

PM7_COSMO_Volue_cubic_ang 307.32

PM7_Electron_Affinity_ev 0.546

PM7_Ionization_Energy_ev 9.999

PM7_Energy_Gap_ev 9.453

PM7_Global_Hardness_ev 4.7265

PM7_Global_Softness_ev 0.21157304559399132

PM7_Chemical_Potential_ev -5.2725

PM7_Electronigativity_ev 5.2725

PM7_Back_Donation_Energy_ev -1.181625

PM7_Electrophilicity_ev 2.9407866550301494

OPENEYE_Name (3~{a}~{S},9~{a}~{S},9~{b}~{S})-9-(hydroxymethyl)-6-methyl-3-methylene-4,5,9~{a},9~{b}-tetrahydro-3~{a}~{H}-azuleno[4,5-b]furan-2,7-dione

SMILES C1=C(C2C(=C(CCC3C2OC(=O)C3=C)C)C1=O)CO

Canonical_SMILES OCC1=CC(=O)C2=C(C)CC[C@@H]3[C@@H]([C@@H]12)OC(=O)C3=C

InChI 1/C15H16O4/c1-7-3-4-10-8(2)15(18)19-14(10)13-9(6-16)5-11(17)12(7)13/h5,10,13-14,16H,2-4,6H2,1H3

InChI_3D 1S/C15H16O4/c1-7-3-4-10-8(2)15(18)19-14(10)13-9(6-16)5-11(17)12(7)13/h5,10,13-14,16H,2-4,6H2,1H3/t10-,13-,14-/m0/s1

AuxInfo 1/0/N:14,8,9,10,1,15,4,6,3,12,5,2,11,13,7,19,16,17,18/rA:35cCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHH/rB:;d1;d2;s1s2;;s6;d6;s4;s9;s2s3;s6s10;s11s12;s4;s3;d5;d7;s7s13;s15;s1;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s14;s14;s15;s15;s19;/rC:-2.019,-2.8023,0;-1.1263,-1.4261,0;-1.0396,-3.064,0;-.9097,-.4394,0;-2.0725,-1.7898,0;2.0965,-1.7773,0;2.0502,-2.7917,0;2.9316,-1.2271,0;;.9159,-.4326,0;-.4879,-2.2137,0;1.1461,-1.4195,0;.5121,-2.2129,0;-1.6945,.1804,0;-.6807,-3.9974,0;-2.9114,-1.2455,0;2.8315,-3.4158,0;1.0708,-3.0611,0;-.3218,-4.9308,0;-2.4074,-3.1172,0;2.9021,-.728,0;3.3785,-1.4512,0;-.313,.3899,0;.3096,.3926,0;1.0239,.0556,0;1.4159,-.4298,0;-.2729,-1.7623,0;.6584,-1.3092,0;.2751,-2.6532,0;-2.0044,-.212,0;-1.3846,.5728,0;-2.0869,.4903,0;-.214,-3.8179,0;-1.1474,-4.1768,0;.1721,-5.0087,0;

Duplicates ChEBI2313

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2313.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2313.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2313.sdf

Formula	C₁₅H₁₆O₄
MW	260.29
InChIKey	NIYXMGSLECQTQT-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	37
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	3
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	-0.13
logP	1.3121
PSA	63.6
MR	69.1018
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-113.04535
PM7_Total_Energy_ev	-3238.40356
PM7_Electronic_Energy_ev	-22444.21292
PM7_Dipole_Debye	3.7674
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.999
PM7_LUMO_Energy_ev	-0.546
PM7_COSMO_Area_square_ang	268.39
PM7_COSMO_Volue_cubic_ang	307.32
PM7_Electron_Affinity_ev	0.546
PM7_Ionization_Energy_ev	9.999
PM7_Energy_Gap_ev	9.453
PM7_Global_Hardness_ev	4.7265
PM7_Global_Softness_ev	0.21157304559399132
PM7_Chemical_Potential_ev	-5.2725
PM7_Electronigativity_ev	5.2725
PM7_Back_Donation_Energy_ev	-1.181625
PM7_Electrophilicity_ev	2.9407866550301494
OPENEYE_Name	(3~{a}~{S},9~{a}~{S},9~{b}~{S})-9-(hydroxymethyl)-6-methyl-3-methylene-4,5,9~{a},9~{b}-tetrahydro-3~{a}~{H}-azuleno[4,5-b]furan-2,7-dione
SMILES	C1=C(C2C(=C(CCC3C2OC(=O)C3=C)C)C1=O)CO
Canonical_SMILES	OCC1=CC(=O)C2=C(C)CC[C@@H]3[C@@H]([C@@H]12)OC(=O)C3=C
InChI	1/C15H16O4/c1-7-3-4-10-8(2)15(18)19-14(10)13-9(6-16)5-11(17)12(7)13/h5,10,13-14,16H,2-4,6H2,1H3
InChI_3D	1S/C15H16O4/c1-7-3-4-10-8(2)15(18)19-14(10)13-9(6-16)5-11(17)12(7)13/h5,10,13-14,16H,2-4,6H2,1H3/t10-,13-,14-/m0/s1
AuxInfo	1/0/N:14,8,9,10,1,15,4,6,3,12,5,2,11,13,7,19,16,17,18/rA:35cCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHH/rB:;d1;d2;s1s2;;s6;d6;s4;s9;s2s3;s6s10;s11s12;s4;s3;d5;d7;s7s13;s15;s1;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s14;s14;s15;s15;s19;/rC:-2.019,-2.8023,0;-1.1263,-1.4261,0;-1.0396,-3.064,0;-.9097,-.4394,0;-2.0725,-1.7898,0;2.0965,-1.7773,0;2.0502,-2.7917,0;2.9316,-1.2271,0;;.9159,-.4326,0;-.4879,-2.2137,0;1.1461,-1.4195,0;.5121,-2.2129,0;-1.6945,.1804,0;-.6807,-3.9974,0;-2.9114,-1.2455,0;2.8315,-3.4158,0;1.0708,-3.0611,0;-.3218,-4.9308,0;-2.4074,-3.1172,0;2.9021,-.728,0;3.3785,-1.4512,0;-.313,.3899,0;.3096,.3926,0;1.0239,.0556,0;1.4159,-.4298,0;-.2729,-1.7623,0;.6584,-1.3092,0;.2751,-2.6532,0;-2.0044,-.212,0;-1.3846,.5728,0;-2.0869,.4903,0;-.214,-3.8179,0;-1.1474,-4.1768,0;.1721,-5.0087,0;
Duplicates	ChEBI2313
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2313.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2313.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2313.sdf