CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI8115 (3639)

Formula C₁₅H₂₀O₄

MW 264.32

InChIKey WKZMDQXEUJZALS-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 4

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.3

logP 0.9787

PSA 70.06

MR 70.3156

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -118.06371

PM7_Total_Energy_ev -3291.8941

PM7_Electronic_Energy_ev -24136.69148

PM7_Dipole_Debye 5.49764

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.703

PM7_LUMO_Energy_ev -0.17

PM7_COSMO_Area_square_ang 271.64

PM7_COSMO_Volue_cubic_ang 328.08

PM7_Electron_Affinity_ev 0.17

PM7_Ionization_Energy_ev 9.703

PM7_Energy_Gap_ev 9.533

PM7_Global_Hardness_ev 4.7665

PM7_Global_Softness_ev 0.2097975453687192

PM7_Chemical_Potential_ev -4.9365

PM7_Electronigativity_ev 4.9365

PM7_Back_Donation_Energy_ev -1.191625

PM7_Electrophilicity_ev 2.556281574530578

OPENEYE_Name (1~{a}~{R},6~{R},7~{R},7~{a}~{R},7~{b}~{R})-6-hydroxy-1~{a}-[1-(hydroxymethyl)vinyl]-7,7~{a}-dimethyl-5,6,7,7~{b}-tetrahydro-4~{H}-naphtho[1,2-b]oxiren-2-one

SMILES C1=C2CCC(C(C2(C3C(C1=O)(O3)C(=C)CO)C)C)O

Canonical_SMILES OCC(=C)[C@]12O[C@@H]2[C@]2(C(=CC1=O)CC[C@H]([C@@H]2C)O)C

InChI 1/C15H20O4/c1-8(7-16)15-12(18)6-10-4-5-11(17)9(2)14(10,3)13(15)19-15/h6,9,11,13,16-17H,1,4-5,7H2,2-3H3

InChI_3D 1S/C15H20O4/c1-8(7-16)15-12(18)6-10-4-5-11(17)9(2)14(10,3)13(15)19-15/h6,9,11,13,16-17H,1,4-5,7H2,2-3H3/t9-,11+,13+,14+,15-/m0/s1

AuxInfo 1/0/N:4,13,14,6,7,1,15,5,8,2,10,3,9,11,12,19,18,16,17/rA:39cCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;s6;;;s7s8;s2s8s9;s3s5s9;s8;s11;s5;d3;s9s12;s10;s15;s1;s4;s4;s6;s6;s7;s7;s8;s9;s10;s13;s13;s13;s14;s14;s14;s15;s15;s18;s19;/rC:2.6012,-.5162,0;1.7368,-.0104,0;3.4769,-.0205,0;5.7236,.1094,0;5.2282,.9781,0;.8635,-.5043,0;;.8736,1.5066,0;2.6129,1.4979,0;.0051,1.0055,0;1.7426,.9967,0;3.4782,.9874,0;-.2479,2.85,0;1.7497,2.7467,0;5.7328,1.8414,0;4.3405,-.5247,0;3.4876,1.992,0;-1.7194,.7076,0;6.2374,2.7048,0;2.5976,-1.0162,0;6.2235,.1067,0;5.4713,-.3223,0;1.182,-.8898,0;.5397,-.8853,0;-.1734,-.469,0;-.492,.0893,0;1.1968,1.8881,0;2.6103,.9979,0;-.165,1.4757,0;-.6317,2.5296,0;.136,3.1704,0;-.5683,3.2339,0;1.2497,2.7487,0;2.2497,2.7447,0;1.7517,3.2467,0;5.3011,2.0937,0;6.1645,1.5891,0;-2.0394,1.0917,0;5.9897,3.1391,0;

Duplicates ChEBI8115

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8115.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8115.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8115.sdf

Formula	C₁₅H₂₀O₄
MW	264.32
InChIKey	WKZMDQXEUJZALS-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	4
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.3
logP	0.9787
PSA	70.06
MR	70.3156
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-118.06371
PM7_Total_Energy_ev	-3291.8941
PM7_Electronic_Energy_ev	-24136.69148
PM7_Dipole_Debye	5.49764
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.703
PM7_LUMO_Energy_ev	-0.17
PM7_COSMO_Area_square_ang	271.64
PM7_COSMO_Volue_cubic_ang	328.08
PM7_Electron_Affinity_ev	0.17
PM7_Ionization_Energy_ev	9.703
PM7_Energy_Gap_ev	9.533
PM7_Global_Hardness_ev	4.7665
PM7_Global_Softness_ev	0.2097975453687192
PM7_Chemical_Potential_ev	-4.9365
PM7_Electronigativity_ev	4.9365
PM7_Back_Donation_Energy_ev	-1.191625
PM7_Electrophilicity_ev	2.556281574530578
OPENEYE_Name	(1~{a}~{R},6~{R},7~{R},7~{a}~{R},7~{b}~{R})-6-hydroxy-1~{a}-[1-(hydroxymethyl)vinyl]-7,7~{a}-dimethyl-5,6,7,7~{b}-tetrahydro-4~{H}-naphtho[1,2-b]oxiren-2-one
SMILES	C1=C2CCC(C(C2(C3C(C1=O)(O3)C(=C)CO)C)C)O
Canonical_SMILES	OCC(=C)[C@]12O[C@@H]2[C@]2(C(=CC1=O)CC[C@H]([C@@H]2C)O)C
InChI	1/C15H20O4/c1-8(7-16)15-12(18)6-10-4-5-11(17)9(2)14(10,3)13(15)19-15/h6,9,11,13,16-17H,1,4-5,7H2,2-3H3
InChI_3D	1S/C15H20O4/c1-8(7-16)15-12(18)6-10-4-5-11(17)9(2)14(10,3)13(15)19-15/h6,9,11,13,16-17H,1,4-5,7H2,2-3H3/t9-,11+,13+,14+,15-/m0/s1
AuxInfo	1/0/N:4,13,14,6,7,1,15,5,8,2,10,3,9,11,12,19,18,16,17/rA:39cCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;s6;;;s7s8;s2s8s9;s3s5s9;s8;s11;s5;d3;s9s12;s10;s15;s1;s4;s4;s6;s6;s7;s7;s8;s9;s10;s13;s13;s13;s14;s14;s14;s15;s15;s18;s19;/rC:2.6012,-.5162,0;1.7368,-.0104,0;3.4769,-.0205,0;5.7236,.1094,0;5.2282,.9781,0;.8635,-.5043,0;;.8736,1.5066,0;2.6129,1.4979,0;.0051,1.0055,0;1.7426,.9967,0;3.4782,.9874,0;-.2479,2.85,0;1.7497,2.7467,0;5.7328,1.8414,0;4.3405,-.5247,0;3.4876,1.992,0;-1.7194,.7076,0;6.2374,2.7048,0;2.5976,-1.0162,0;6.2235,.1067,0;5.4713,-.3223,0;1.182,-.8898,0;.5397,-.8853,0;-.1734,-.469,0;-.492,.0893,0;1.1968,1.8881,0;2.6103,.9979,0;-.165,1.4757,0;-.6317,2.5296,0;.136,3.1704,0;-.5683,3.2339,0;1.2497,2.7487,0;2.2497,2.7447,0;1.7517,3.2467,0;5.3011,2.0937,0;6.1645,1.5891,0;-2.0394,1.0917,0;5.9897,3.1391,0;
Duplicates	ChEBI8115
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8115.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8115.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8115.sdf