CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199762 (2542758)

Formula C₁₈H₂₈O₄

MW 308.42

InChIKey KHOZPUKNKSFTEV-UHFFFAOYNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 51

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 7

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.42

logP 3.149

PSA 52.6

MR 86.546

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -198.429

PM7_Total_Energy_ev -3771.1271

PM7_Electronic_Energy_ev -32170.45705

PM7_Dipole_Debye 4.60763

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.77

PM7_LUMO_Energy_ev -0.015

PM7_COSMO_Area_square_ang 315.04

PM7_COSMO_Volue_cubic_ang 403.41

PM7_Electron_Affinity_ev 0.015

PM7_Ionization_Energy_ev 9.77

PM7_Energy_Gap_ev 9.755

PM7_Global_Hardness_ev 4.8775

PM7_Global_Softness_ev 0.20502306509482318

PM7_Chemical_Potential_ev -4.8925

PM7_Electronigativity_ev 4.8925

PM7_Back_Donation_Energy_ev -1.219375

PM7_Electrophilicity_ev 2.4537730650948233

OPENEYE_Name [(2~{R},3~{R},4~{R},5~{R},6~{R},7~{S},11~{R})-2,3,5,7,9,11-hexamethyl-10-oxo-1-oxaspiro[5.5]undec-8-en-4-yl] acetate

SMILES C1=C(C(=O)C(C2(C1C)C(C(C(C(O2)C)C)OC(=O)C)C)C)C

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

InChI 1/C18H28O4/c1-9-8-10(2)18(12(4)16(9)20)13(5)17(21-15(7)19)11(3)14(6)22-18/h8,10-14,17H,1-7H3

InChI_3D 1S/C18H28O4/c1-9-8-10(2)18(12(4)16(9)20)13(5)17(21-15(7)19)11(3)14(6)22-18/h8,10-14,17H,1-7H3/t10-,11+,12-,13+,14+,17+,18-/m0/s1

AuxInfo 1/0/N:12,14,16,15,17,18,13,1,2,5,7,6,8,10,4,3,9,11,20,19,22,21/rA:50cCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;s1;s3;;;s7s8;s7;s5s6s8;s2;s4;s5;s6;s7;s8;s10;d3;d4;s10s11;s4s9;s1;s5;s6;s7;s8;s9;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:.5079,-.87,0;;.5079,.8756,0;4.1305,2.4913,0;1.5181,-.87,0;1.5181,.8756,0;4.0306,-.006,0;2.5231,.8716,0;3.5307,.8664,0;3.5231,-.8732,0;2.0231,.0024,0;-1,-.0014,0;5.0686,2.145,0;1.2136,-2.5933,0;1.3442,1.8604,0;4.7993,.6336,0;2.832,2.5941,0;3.2121,-2.5954,0;.0088,1.7421,0;3.9613,3.4769,0;2.5231,-.87,0;3.3615,1.852,0;.2589,-1.3036,0;1.9878,-1.0414,0;1.9879,1.0468,0;4.412,-.3293,0;2.0534,1.0429,0;4.0012,1.0356,0;3.9921,-1.0466,0;-.9993,-.5014,0;-1.0007,.4986,0;-1.5,-.0021,0;5.2418,2.6141,0;4.8955,1.6759,0;5.5377,1.9719,0;.7212,-2.5063,0;1.7059,-2.6803,0;1.1266,-3.0857,0;1.8366,1.9473,0;.8518,1.7734,0;1.2573,2.3527,0;4.4795,1.0179,0;5.1837,.9534,0;5.1191,.2492,0;3.3242,2.5058,0;2.3399,2.6824,0;2.9203,3.0863,0;3.7042,-2.6842,0;2.7201,-2.5065,0;3.1233,-3.0874,0;

Duplicates CHEMBL5199762

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199762.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199762.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199762.sdf

Formula	C₁₈H₂₈O₄
MW	308.42
InChIKey	KHOZPUKNKSFTEV-UHFFFAOYNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	51
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	7
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.42
logP	3.149
PSA	52.6
MR	86.546
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-198.429
PM7_Total_Energy_ev	-3771.1271
PM7_Electronic_Energy_ev	-32170.45705
PM7_Dipole_Debye	4.60763
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.77
PM7_LUMO_Energy_ev	-0.015
PM7_COSMO_Area_square_ang	315.04
PM7_COSMO_Volue_cubic_ang	403.41
PM7_Electron_Affinity_ev	0.015
PM7_Ionization_Energy_ev	9.77
PM7_Energy_Gap_ev	9.755
PM7_Global_Hardness_ev	4.8775
PM7_Global_Softness_ev	0.20502306509482318
PM7_Chemical_Potential_ev	-4.8925
PM7_Electronigativity_ev	4.8925
PM7_Back_Donation_Energy_ev	-1.219375
PM7_Electrophilicity_ev	2.4537730650948233
OPENEYE_Name	[(2~{R},3~{R},4~{R},5~{R},6~{R},7~{S},11~{R})-2,3,5,7,9,11-hexamethyl-10-oxo-1-oxaspiro[5.5]undec-8-en-4-yl] acetate
SMILES	C1=C(C(=O)C(C2(C1C)C(C(C(C(O2)C)C)OC(=O)C)C)C)C
Canonical_SMILES	CC(=O)O[C@@H]1[C@H](C)[C@@H](C)O[C@@]2([C@@H]1C)[C@@H](C)C=C(C(=O)[C@@H]2C)C
InChI	1/C18H28O4/c1-9-8-10(2)18(12(4)16(9)20)13(5)17(21-15(7)19)11(3)14(6)22-18/h8,10-14,17H,1-7H3
InChI_3D	1S/C18H28O4/c1-9-8-10(2)18(12(4)16(9)20)13(5)17(21-15(7)19)11(3)14(6)22-18/h8,10-14,17H,1-7H3/t10-,11+,12-,13+,14+,17+,18-/m0/s1
AuxInfo	1/0/N:12,14,16,15,17,18,13,1,2,5,7,6,8,10,4,3,9,11,20,19,22,21/rA:50cCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;s1;s3;;;s7s8;s7;s5s6s8;s2;s4;s5;s6;s7;s8;s10;d3;d4;s10s11;s4s9;s1;s5;s6;s7;s8;s9;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:.5079,-.87,0;;.5079,.8756,0;4.1305,2.4913,0;1.5181,-.87,0;1.5181,.8756,0;4.0306,-.006,0;2.5231,.8716,0;3.5307,.8664,0;3.5231,-.8732,0;2.0231,.0024,0;-1,-.0014,0;5.0686,2.145,0;1.2136,-2.5933,0;1.3442,1.8604,0;4.7993,.6336,0;2.832,2.5941,0;3.2121,-2.5954,0;.0088,1.7421,0;3.9613,3.4769,0;2.5231,-.87,0;3.3615,1.852,0;.2589,-1.3036,0;1.9878,-1.0414,0;1.9879,1.0468,0;4.412,-.3293,0;2.0534,1.0429,0;4.0012,1.0356,0;3.9921,-1.0466,0;-.9993,-.5014,0;-1.0007,.4986,0;-1.5,-.0021,0;5.2418,2.6141,0;4.8955,1.6759,0;5.5377,1.9719,0;.7212,-2.5063,0;1.7059,-2.6803,0;1.1266,-3.0857,0;1.8366,1.9473,0;.8518,1.7734,0;1.2573,2.3527,0;4.4795,1.0179,0;5.1837,.9534,0;5.1191,.2492,0;3.3242,2.5058,0;2.3399,2.6824,0;2.9203,3.0863,0;3.7042,-2.6842,0;2.7201,-2.5065,0;3.1233,-3.0874,0;
Duplicates	CHEMBL5199762
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199762.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199762.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199762.sdf