CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3850 (1521)

Formula C₁₅H₁₈O₅

MW 278.3

InChIKey FMMLMVQJDDLENY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 20

Number_Rings 4

Number_Bonds 41

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 6

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.54

logP 0.6032

PSA 72.83

MR 68.7988

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -172.65533

PM7_Total_Energy_ev -3561.09295

PM7_Electronic_Energy_ev -27061.91905

PM7_Dipole_Debye 8.49858

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.946

PM7_LUMO_Energy_ev -0.217

PM7_COSMO_Area_square_ang 252.51

PM7_COSMO_Volue_cubic_ang 313.8

PM7_Electron_Affinity_ev 0.217

PM7_Ionization_Energy_ev 9.946

PM7_Energy_Gap_ev 9.729

PM7_Global_Hardness_ev 4.8645

PM7_Global_Softness_ev 0.20557097337855895

PM7_Chemical_Potential_ev -5.0815

PM7_Electronigativity_ev 5.0815

PM7_Back_Donation_Energy_ev -1.216125

PM7_Electrophilicity_ev 2.6540900657827113

OPENEYE_Name (1~{S},2~{R},6~{S},9~{R},12~{R},15~{R})-15-hydroxy-1-methyl-5-methylene-3,11-dioxatetracyclo[7.5.1.0^{2,6}.0^{12,15}]pentadecane-4,14-dione

SMILES C1(=C)C(=O)OC2C1CCC3COC4C3(C2(C(=O)C4)C)O

Canonical_SMILES O=C1O[C@@H]2[C@H](C1=C)CC[C@H]1[C@]3([C@@]2(C)C(=O)C[C@H]3OC1)O

InChI 1/C15H18O5/c1-7-9-4-3-8-6-19-11-5-10(16)14(2,15(8,11)18)12(9)20-13(7)17/h8-9,11-12,18H,1,3-6H2,2H3

InChI_3D 1S/C15H18O5/c1-7-9-4-3-8-6-19-11-5-10(16)14(2,15(8,11)18)12(9)20-13(7)17/h8-9,11-12,18H,1,3-6H2,2H3/t8-,9+,11-,12-,14+,15+/m1/s1

AuxInfo 1/0/N:4,15,7,6,5,8,1,10,9,3,11,12,2,13,14,17,16,20,19,18/rA:38cCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHH/rB:s1;;d1;s3;;s6;;s1s6;s7s8;s5;s9;s3s12;s10s11s13;s13;d2;d3;s2s12;s8s11;s14;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s15;s15;s15;s20;/rC:;-.309,-.9511,0;2.8865,-2.3929,0;-.5878,.809,0;3.8704,-2.2144,0;1.5509,.8346,0;2.5469,.9242,0;4.2219,.38,0;1,0,0;3.2379,.2014,0;4.0047,-1.2234,0;1.309,-.9511,0;2.4126,-1.5123,0;3.1037,-.7895,0;2.0613,-.5761,0;-1.2601,-1.2601,0;2.4526,-3.2939,0;.5,-1.5388,0;4.6957,-.5006,0;3.4127,-1.7406,0;-1.085,.7568,0;-.3844,1.2658,0;4.3702,-2.2293,0;3.9078,-2.713,0;1.0828,1.0103,0;1.618,1.33,0;2.3924,1.3997,0;2.9761,1.1807,0;4.0816,.8599,0;4.6845,.5696,0;.7061,-.4045,0;3.5993,-.1441,0;4.4552,-1.4404,0;1.3761,-1.4465,0;1.5931,-.7518,0;2.5294,-.4004,0;1.8856,-.108,0;3.0781,-2.1122,0;

Duplicates ChEBI3850

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3850.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3850.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3850.sdf

Formula	C₁₅H₁₈O₅
MW	278.3
InChIKey	FMMLMVQJDDLENY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	20
Number_Rings	4
Number_Bonds	41
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	6
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.54
logP	0.6032
PSA	72.83
MR	68.7988
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-172.65533
PM7_Total_Energy_ev	-3561.09295
PM7_Electronic_Energy_ev	-27061.91905
PM7_Dipole_Debye	8.49858
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.946
PM7_LUMO_Energy_ev	-0.217
PM7_COSMO_Area_square_ang	252.51
PM7_COSMO_Volue_cubic_ang	313.8
PM7_Electron_Affinity_ev	0.217
PM7_Ionization_Energy_ev	9.946
PM7_Energy_Gap_ev	9.729
PM7_Global_Hardness_ev	4.8645
PM7_Global_Softness_ev	0.20557097337855895
PM7_Chemical_Potential_ev	-5.0815
PM7_Electronigativity_ev	5.0815
PM7_Back_Donation_Energy_ev	-1.216125
PM7_Electrophilicity_ev	2.6540900657827113
OPENEYE_Name	(1~{S},2~{R},6~{S},9~{R},12~{R},15~{R})-15-hydroxy-1-methyl-5-methylene-3,11-dioxatetracyclo[7.5.1.0^{2,6}.0^{12,15}]pentadecane-4,14-dione
SMILES	C1(=C)C(=O)OC2C1CCC3COC4C3(C2(C(=O)C4)C)O
Canonical_SMILES	O=C1O[C@@H]2[C@H](C1=C)CC[C@H]1[C@]3([C@@]2(C)C(=O)C[C@H]3OC1)O
InChI	1/C15H18O5/c1-7-9-4-3-8-6-19-11-5-10(16)14(2,15(8,11)18)12(9)20-13(7)17/h8-9,11-12,18H,1,3-6H2,2H3
InChI_3D	1S/C15H18O5/c1-7-9-4-3-8-6-19-11-5-10(16)14(2,15(8,11)18)12(9)20-13(7)17/h8-9,11-12,18H,1,3-6H2,2H3/t8-,9+,11-,12-,14+,15+/m1/s1
AuxInfo	1/0/N:4,15,7,6,5,8,1,10,9,3,11,12,2,13,14,17,16,20,19,18/rA:38cCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHH/rB:s1;;d1;s3;;s6;;s1s6;s7s8;s5;s9;s3s12;s10s11s13;s13;d2;d3;s2s12;s8s11;s14;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s15;s15;s15;s20;/rC:;-.309,-.9511,0;2.8865,-2.3929,0;-.5878,.809,0;3.8704,-2.2144,0;1.5509,.8346,0;2.5469,.9242,0;4.2219,.38,0;1,0,0;3.2379,.2014,0;4.0047,-1.2234,0;1.309,-.9511,0;2.4126,-1.5123,0;3.1037,-.7895,0;2.0613,-.5761,0;-1.2601,-1.2601,0;2.4526,-3.2939,0;.5,-1.5388,0;4.6957,-.5006,0;3.4127,-1.7406,0;-1.085,.7568,0;-.3844,1.2658,0;4.3702,-2.2293,0;3.9078,-2.713,0;1.0828,1.0103,0;1.618,1.33,0;2.3924,1.3997,0;2.9761,1.1807,0;4.0816,.8599,0;4.6845,.5696,0;.7061,-.4045,0;3.5993,-.1441,0;4.4552,-1.4404,0;1.3761,-1.4465,0;1.5931,-.7518,0;2.5294,-.4004,0;1.8856,-.108,0;3.0781,-2.1122,0;
Duplicates	ChEBI3850
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3850.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3850.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3850.sdf