CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182486_s0 (97577)

Formula C₁₆H₂₄O₅

MW 296.36

InChIKey ZAUMFTVHLHASMN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 21

Number_Rings 1

Number_Bonds 45

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.06

logP 0.8143

PSA 86.99

MR 80.0004

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -182.09507

PM7_Total_Energy_ev -3764.34375

PM7_Electronic_Energy_ev -29066.64736

PM7_Dipole_Debye 1.58189

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.695

PM7_LUMO_Energy_ev -0.18

PM7_COSMO_Area_square_ang 312.63

PM7_COSMO_Volue_cubic_ang 376.23

PM7_Electron_Affinity_ev 0.18

PM7_Ionization_Energy_ev 9.695

PM7_Energy_Gap_ev 9.515

PM7_Global_Hardness_ev 4.7575

PM7_Global_Softness_ev 0.21019442984760903

PM7_Chemical_Potential_ev -4.9375

PM7_Electronigativity_ev 4.9375

PM7_Back_Donation_Energy_ev -1.189375

PM7_Electrophilicity_ev 2.562155149763531

OPENEYE_Name methyl 2-[(1~{R},2~{S},3~{R},4~{S},6~{S})-2,6-dihydroxy-3-[1-(hydroxymethyl)vinyl]-4-methyl-4-vinyl-cyclohexyl]prop-2-enoate

SMILES C=CC1(CC(C(C(C1C(=C)CO)O)C(=C)C(=O)OC)O)C

Canonical_SMILES COC(=O)C(=C)[C@@H]1[C@@H](O)C[C@@]([C@@H]([C@@H]1O)C(=C)CO)(C)C=C

InChI 1/C16H24O5/c1-6-16(4)7-11(18)12(10(3)15(20)21-5)14(19)13(16)9(2)8-17/h6,11-14,17-19H,1-3,7-8H2,4-5H3

InChI_3D 1S/C16H24O5/c1-6-16(4)7-11(18)12(10(3)15(20)21-5)14(19)13(16)9(2)8-17/h6,11-14,17-19H,1-3,7-8H2,4-5H3/t11-,12+,13+,14+,16+/m0/s1

AuxInfo 1/0/N:1,3,2,14,15,4,8,16,6,5,11,9,10,12,7,13,20,18,19,17,21/rA:45cCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;d3;s5;;s5;s6;s8s9;s9s10;s4s8s10;s13;;s6;d7;s11;s12;s16;s7s15;s1;s1;s2;s2;s3;s3;s4;s8;s8;s9;s10;s11;s12;s14;s14;s14;s15;s15;s15;s16;s16;s18;s19;s20;/rC:-2.112,3.1732,0;2.1086,-1.169,0;.8327,3.9134,0;-1.1275,3.3488,0;1.1236,-1.3417,0;1.4725,3.1448,0;.7807,-2.281,0;-.8675,1.5027,0;;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;.6443,2.7752,0;-.5473,-3.3931,0;2.458,3.3146,0;1.4227,-3.0477,0;-1.4629,-1.1481,0;2.5912,.7997,0;3.4435,3.4843,0;-.2043,-2.4537,0;-2.4341,3.5556,0;-2.2821,2.703,0;2.28,-.6993,0;2.4296,-1.5523,0;1.0056,4.3825,0;.34,3.8285,0;-.9574,3.8189,0;-1.3597,1.4149,0;-1.0404,1.9719,0;-.321,-.3833,0;1.3597,1.4149,0;-1.36,.5838,0;1.0376,.0273,0;.2619,3.0973,0;1.0267,2.453,0;.9664,3.1576,0;-1.0169,-3.2216,0;-.0776,-3.5645,0;-.7187,-3.8628,0;2.5429,2.8218,0;2.3731,3.8073,0;-1.9551,-1.2359,0;2.7627,1.2694,0;3.7634,3.1001,0;

Duplicates ChEBI182486_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182486_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182486_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182486_s0.sdf

Formula	C₁₆H₂₄O₅
MW	296.36
InChIKey	ZAUMFTVHLHASMN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	21
Number_Rings	1
Number_Bonds	45
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.06
logP	0.8143
PSA	86.99
MR	80.0004
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-182.09507
PM7_Total_Energy_ev	-3764.34375
PM7_Electronic_Energy_ev	-29066.64736
PM7_Dipole_Debye	1.58189
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.695
PM7_LUMO_Energy_ev	-0.18
PM7_COSMO_Area_square_ang	312.63
PM7_COSMO_Volue_cubic_ang	376.23
PM7_Electron_Affinity_ev	0.18
PM7_Ionization_Energy_ev	9.695
PM7_Energy_Gap_ev	9.515
PM7_Global_Hardness_ev	4.7575
PM7_Global_Softness_ev	0.21019442984760903
PM7_Chemical_Potential_ev	-4.9375
PM7_Electronigativity_ev	4.9375
PM7_Back_Donation_Energy_ev	-1.189375
PM7_Electrophilicity_ev	2.562155149763531
OPENEYE_Name	methyl 2-[(1~{R},2~{S},3~{R},4~{S},6~{S})-2,6-dihydroxy-3-[1-(hydroxymethyl)vinyl]-4-methyl-4-vinyl-cyclohexyl]prop-2-enoate
SMILES	C=CC1(CC(C(C(C1C(=C)CO)O)C(=C)C(=O)OC)O)C
Canonical_SMILES	COC(=O)C(=C)[C@@H]1[C@@H](O)C[C@@]([C@@H]([C@@H]1O)C(=C)CO)(C)C=C
InChI	1/C16H24O5/c1-6-16(4)7-11(18)12(10(3)15(20)21-5)14(19)13(16)9(2)8-17/h6,11-14,17-19H,1-3,7-8H2,4-5H3
InChI_3D	1S/C16H24O5/c1-6-16(4)7-11(18)12(10(3)15(20)21-5)14(19)13(16)9(2)8-17/h6,11-14,17-19H,1-3,7-8H2,4-5H3/t11-,12+,13+,14+,16+/m0/s1
AuxInfo	1/0/N:1,3,2,14,15,4,8,16,6,5,11,9,10,12,7,13,20,18,19,17,21/rA:45cCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;d3;s5;;s5;s6;s8s9;s9s10;s4s8s10;s13;;s6;d7;s11;s12;s16;s7s15;s1;s1;s2;s2;s3;s3;s4;s8;s8;s9;s10;s11;s12;s14;s14;s14;s15;s15;s15;s16;s16;s18;s19;s20;/rC:-2.112,3.1732,0;2.1086,-1.169,0;.8327,3.9134,0;-1.1275,3.3488,0;1.1236,-1.3417,0;1.4725,3.1448,0;.7807,-2.281,0;-.8675,1.5027,0;;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;.6443,2.7752,0;-.5473,-3.3931,0;2.458,3.3146,0;1.4227,-3.0477,0;-1.4629,-1.1481,0;2.5912,.7997,0;3.4435,3.4843,0;-.2043,-2.4537,0;-2.4341,3.5556,0;-2.2821,2.703,0;2.28,-.6993,0;2.4296,-1.5523,0;1.0056,4.3825,0;.34,3.8285,0;-.9574,3.8189,0;-1.3597,1.4149,0;-1.0404,1.9719,0;-.321,-.3833,0;1.3597,1.4149,0;-1.36,.5838,0;1.0376,.0273,0;.2619,3.0973,0;1.0267,2.453,0;.9664,3.1576,0;-1.0169,-3.2216,0;-.0776,-3.5645,0;-.7187,-3.8628,0;2.5429,2.8218,0;2.3731,3.8073,0;-1.9551,-1.2359,0;2.7627,1.2694,0;3.7634,3.1001,0;
Duplicates	ChEBI182486_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182486_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182486_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182486_s0.sdf