CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5942 (2572)

Formula C₁₇H₂₄O₅

MW 308.37

InChIKey QKVABRCMWRXFAF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 47

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 4

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.52

logP 2.1447

PSA 72.83

MR 82.3888

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -207.46077

PM7_Total_Energy_ev -3888.78089

PM7_Electronic_Energy_ev -28815.87162

PM7_Dipole_Debye 4.84449

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.637

PM7_LUMO_Energy_ev -0.163

PM7_COSMO_Area_square_ang 334.73

PM7_COSMO_Volue_cubic_ang 385.41

PM7_Electron_Affinity_ev 0.163

PM7_Ionization_Energy_ev 9.637

PM7_Energy_Gap_ev 9.474

PM7_Global_Hardness_ev 4.737

PM7_Global_Softness_ev 0.21110407430863415

PM7_Chemical_Potential_ev -4.9

PM7_Electronigativity_ev 4.9

PM7_Back_Donation_Energy_ev -1.18425

PM7_Electrophilicity_ev 2.5343044120751532

OPENEYE_Name 3-[(3~{a}~{S},4~{R},5~{R},8~{a}~{R})-4-hydroxy-5,7-dimethyl-3-methylene-2-oxo-4,5,8,8~{a}-tetrahydro-3~{a}~{H}-cyclohepta[b]furan-6-yl]propyl acetate

SMILES C1(=C(C(C(C2C(=C)C(=O)OC2C1)O)C)CCCOC(=O)C)C

Canonical_SMILES CC(=O)OCCCC1=C(C)C[C@@H]2[C@H]([C@@H]([C@@H]1C)O)C(=C)C(=O)O2

InChI 1/C17H24O5/c1-9-8-14-15(11(3)17(20)22-14)16(19)10(2)13(9)6-5-7-21-12(4)18/h10,14-16,19H,3,5-8H2,1-2,4H3

InChI_3D 1S/C17H24O5/c1-9-8-14-15(11(3)17(20)22-14)16(19)10(2)13(9)6-5-7-21-12(4)18/h10,14-16,19H,3,5-8H2,1-2,4H3/t10-,14-,15-,16-/m1/s1

AuxInfo 1/0/N:12,14,5,13,16,15,17,7,1,8,3,6,2,10,9,11,4,19,21,18,22,20/rA:46cCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;d3;;s1;s2;s3;s7s9;s8s9;s1;s6;s8;s2;s15;s16;d4;d6;s4s10;s11;s6s17;s5;s5;s7;s7;s8;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s21;/rC:.434,-.9043,0;;3.1582,.8139,0;3.7428,.0008,0;3.4718,1.7634,0;-5.2484,-.8758,0;1.4131,-1.1217,0;.4318,.9084,0;2.2003,.5077,0;2.1989,-.4923,0;1.4123,1.1345,0;-.1877,-1.6876,0;-4.7468,-1.7409,0;-.544,1.1269,0;-1.75,-.0033,0;-2.75,-.0051,0;-3.75,-.007,0;4.7428,-.0042,0;-6.2484,-.8777,0;3.15,-.8066,0;.65,2.7097,0;-4.75,-.0089,0;3.1391,2.1366,0;3.9614,1.865,0;1.8051,-1.4321,0;1.1983,-1.5732,0;.4302,1.4084,0;1.7498,.2908,0;2.6043,-.1997,0;1.8027,1.4469,0;-.5793,-1.3767,0;.2039,-1.9984,0;-.4986,-2.0792,0;-4.3142,-1.4901,0;-5.1793,-1.9917,0;-4.4959,-2.1735,0;-.6533,.639,0;-.4348,1.6148,0;-1.032,1.2361,0;-1.7491,-.5033,0;-1.7509,.4967,0;-2.7491,-.5051,0;-2.7509,.4949,0;-3.7491,-.507,0;-3.7509,.493,0;.9309,3.1234,0;

Duplicates ChEBI5942

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5942.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5942.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5942.sdf

Formula	C₁₇H₂₄O₅
MW	308.37
InChIKey	QKVABRCMWRXFAF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	47
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	4
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.52
logP	2.1447
PSA	72.83
MR	82.3888
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-207.46077
PM7_Total_Energy_ev	-3888.78089
PM7_Electronic_Energy_ev	-28815.87162
PM7_Dipole_Debye	4.84449
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.637
PM7_LUMO_Energy_ev	-0.163
PM7_COSMO_Area_square_ang	334.73
PM7_COSMO_Volue_cubic_ang	385.41
PM7_Electron_Affinity_ev	0.163
PM7_Ionization_Energy_ev	9.637
PM7_Energy_Gap_ev	9.474
PM7_Global_Hardness_ev	4.737
PM7_Global_Softness_ev	0.21110407430863415
PM7_Chemical_Potential_ev	-4.9
PM7_Electronigativity_ev	4.9
PM7_Back_Donation_Energy_ev	-1.18425
PM7_Electrophilicity_ev	2.5343044120751532
OPENEYE_Name	3-[(3~{a}~{S},4~{R},5~{R},8~{a}~{R})-4-hydroxy-5,7-dimethyl-3-methylene-2-oxo-4,5,8,8~{a}-tetrahydro-3~{a}~{H}-cyclohepta[b]furan-6-yl]propyl acetate
SMILES	C1(=C(C(C(C2C(=C)C(=O)OC2C1)O)C)CCCOC(=O)C)C
Canonical_SMILES	CC(=O)OCCCC1=C(C)C[C@@H]2[C@H]([C@@H]([C@@H]1C)O)C(=C)C(=O)O2
InChI	1/C17H24O5/c1-9-8-14-15(11(3)17(20)22-14)16(19)10(2)13(9)6-5-7-21-12(4)18/h10,14-16,19H,3,5-8H2,1-2,4H3
InChI_3D	1S/C17H24O5/c1-9-8-14-15(11(3)17(20)22-14)16(19)10(2)13(9)6-5-7-21-12(4)18/h10,14-16,19H,3,5-8H2,1-2,4H3/t10-,14-,15-,16-/m1/s1
AuxInfo	1/0/N:12,14,5,13,16,15,17,7,1,8,3,6,2,10,9,11,4,19,21,18,22,20/rA:46cCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;d3;;s1;s2;s3;s7s9;s8s9;s1;s6;s8;s2;s15;s16;d4;d6;s4s10;s11;s6s17;s5;s5;s7;s7;s8;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s21;/rC:.434,-.9043,0;;3.1582,.8139,0;3.7428,.0008,0;3.4718,1.7634,0;-5.2484,-.8758,0;1.4131,-1.1217,0;.4318,.9084,0;2.2003,.5077,0;2.1989,-.4923,0;1.4123,1.1345,0;-.1877,-1.6876,0;-4.7468,-1.7409,0;-.544,1.1269,0;-1.75,-.0033,0;-2.75,-.0051,0;-3.75,-.007,0;4.7428,-.0042,0;-6.2484,-.8777,0;3.15,-.8066,0;.65,2.7097,0;-4.75,-.0089,0;3.1391,2.1366,0;3.9614,1.865,0;1.8051,-1.4321,0;1.1983,-1.5732,0;.4302,1.4084,0;1.7498,.2908,0;2.6043,-.1997,0;1.8027,1.4469,0;-.5793,-1.3767,0;.2039,-1.9984,0;-.4986,-2.0792,0;-4.3142,-1.4901,0;-5.1793,-1.9917,0;-4.4959,-2.1735,0;-.6533,.639,0;-.4348,1.6148,0;-1.032,1.2361,0;-1.7491,-.5033,0;-1.7509,.4967,0;-2.7491,-.5051,0;-2.7509,.4949,0;-3.7491,-.507,0;-3.7509,.493,0;.9309,3.1234,0;
Duplicates	ChEBI5942
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5942.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5942.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5942.sdf