CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI50130 (14326)

Formula C₁₉H₂₈O₃

MW 304.43

InChIKey BKZPCUPKVCPRQW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 52

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.04

logP 3.6277

PSA 46.53

MR 88.6038

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -137.60099

PM7_Total_Energy_ev -3598.23696

PM7_Electronic_Energy_ev -28608.38629

PM7_Dipole_Debye 4.72475

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.718

PM7_LUMO_Energy_ev 0.418

PM7_COSMO_Area_square_ang 341.82

PM7_COSMO_Volue_cubic_ang 396.11

PM7_Electron_Affinity_ev -0.418

PM7_Ionization_Energy_ev 8.718

PM7_Energy_Gap_ev 9.136

PM7_Global_Hardness_ev 4.568

PM7_Global_Softness_ev 0.21891418563922943

PM7_Chemical_Potential_ev -4.15

PM7_Electronigativity_ev 4.15

PM7_Back_Donation_Energy_ev -1.142

PM7_Electrophilicity_ev 1.8851247810858143

OPENEYE_Name (4~{R},6~{R})-6-[2-[(1~{S},2~{S},6~{R},8~{a}~{R})-2,6-dimethyl-1,2,6,7,8,8~{a}-hexahydronaphthalen-1-yl]ethyl]-4-hydroxy-tetrahydropyran-2-one

SMILES C1=CC(C(C2C1=CC(CC2)C)CCC3CC(CC(=O)O3)O)C

Canonical_SMILES O[C@@H]1C[C@@H](CC[C@H]2[C@@H](C)C=CC3=C[C@@H](CC[C@H]23)C)OC(=O)C1

InChI 1/C19H28O3/c1-12-3-7-18-14(9-12)5-4-13(2)17(18)8-6-16-10-15(20)11-19(21)22-16/h4-5,9,12-13,15-18,20H,3,6-8,10-11H2,1-2H3

InChI_3D 1S/C19H28O3/c1-12-3-7-18-14(9-12)5-4-13(2)17(18)8-6-16-10-15(20)11-19(21)22-16/h4-5,9,12-13,15-18,20H,3,6-8,10-11H2,1-2H3/t12-,13+,15-,16-,17+,18+/m1/s1

AuxInfo 1/0/N:17,16,7,2,1,19,8,18,3,9,6,11,10,4,14,15,13,12,5,22,20,21/rA:50cCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;s5;;s7;;s2;s3s7;s4s8;s10s12;s6s9;s9;s10;s11;s13;s15s18;d5;s5s15;s14;s1;s2;s3;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s22;/rC:3.9116,6.0169,0;3.9086,5.0164,0;3.0535,7.5258,0;3.0489,6.5258,0;-.8675,1.5027,0;-.8675,.4975,0;1.3137,7.5358,0;1.307,6.5282,0;.8675,.4975,0;3.0347,4.5186,0;2.187,8.0347,0;2.1756,6.0269,0;2.1639,5.0215,0;;.8675,1.5027,0;4.1543,3.1736,0;1.0695,9.3814,0;1.5589,3.3794,0;1.2132,2.441,0;-1.735,2.0001,0;0,2.0104,0;1.1236,-1.3417,0;4.3462,6.2642,0;4.3405,4.7645,0;3.488,7.7732,0;-1.0376,.0273,0;-1.36,.5838,0;.8208,7.4519,0;1.1452,8.0066,0;1.1351,6.0587,0;.815,6.6171,0;1.36,.5838,0;1.0376,.0273,0;2.7126,4.1363,0;2.5108,8.4156,0;2.6066,5.7734,0;1.6722,5.1121,0;-.321,-.3833,0;1.3597,1.4149,0;3.77,2.8538,0;4.5386,3.4935,0;4.4742,2.7894,0;1.4543,9.7007,0;.6847,9.0622,0;.7502,9.7662,0;2.0281,3.2065,0;1.0898,3.5522,0;1.6824,2.2682,0;.744,2.6139,0;.9521,-1.8113,0;

Duplicates ChEBI50130

mol2_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50130.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50130.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50130.sdf

Formula	C₁₉H₂₈O₃
MW	304.43
InChIKey	BKZPCUPKVCPRQW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	52
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.04
logP	3.6277
PSA	46.53
MR	88.6038
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-137.60099
PM7_Total_Energy_ev	-3598.23696
PM7_Electronic_Energy_ev	-28608.38629
PM7_Dipole_Debye	4.72475
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.718
PM7_LUMO_Energy_ev	0.418
PM7_COSMO_Area_square_ang	341.82
PM7_COSMO_Volue_cubic_ang	396.11
PM7_Electron_Affinity_ev	-0.418
PM7_Ionization_Energy_ev	8.718
PM7_Energy_Gap_ev	9.136
PM7_Global_Hardness_ev	4.568
PM7_Global_Softness_ev	0.21891418563922943
PM7_Chemical_Potential_ev	-4.15
PM7_Electronigativity_ev	4.15
PM7_Back_Donation_Energy_ev	-1.142
PM7_Electrophilicity_ev	1.8851247810858143
OPENEYE_Name	(4~{R},6~{R})-6-[2-[(1~{S},2~{S},6~{R},8~{a}~{R})-2,6-dimethyl-1,2,6,7,8,8~{a}-hexahydronaphthalen-1-yl]ethyl]-4-hydroxy-tetrahydropyran-2-one
SMILES	C1=CC(C(C2C1=CC(CC2)C)CCC3CC(CC(=O)O3)O)C
Canonical_SMILES	O[C@@H]1C[C@@H](CC[C@H]2[C@@H](C)C=CC3=C[C@@H](CC[C@H]23)C)OC(=O)C1
InChI	1/C19H28O3/c1-12-3-7-18-14(9-12)5-4-13(2)17(18)8-6-16-10-15(20)11-19(21)22-16/h4-5,9,12-13,15-18,20H,3,6-8,10-11H2,1-2H3
InChI_3D	1S/C19H28O3/c1-12-3-7-18-14(9-12)5-4-13(2)17(18)8-6-16-10-15(20)11-19(21)22-16/h4-5,9,12-13,15-18,20H,3,6-8,10-11H2,1-2H3/t12-,13+,15-,16-,17+,18+/m1/s1
AuxInfo	1/0/N:17,16,7,2,1,19,8,18,3,9,6,11,10,4,14,15,13,12,5,22,20,21/rA:50cCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;s5;;s7;;s2;s3s7;s4s8;s10s12;s6s9;s9;s10;s11;s13;s15s18;d5;s5s15;s14;s1;s2;s3;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s22;/rC:3.9116,6.0169,0;3.9086,5.0164,0;3.0535,7.5258,0;3.0489,6.5258,0;-.8675,1.5027,0;-.8675,.4975,0;1.3137,7.5358,0;1.307,6.5282,0;.8675,.4975,0;3.0347,4.5186,0;2.187,8.0347,0;2.1756,6.0269,0;2.1639,5.0215,0;;.8675,1.5027,0;4.1543,3.1736,0;1.0695,9.3814,0;1.5589,3.3794,0;1.2132,2.441,0;-1.735,2.0001,0;0,2.0104,0;1.1236,-1.3417,0;4.3462,6.2642,0;4.3405,4.7645,0;3.488,7.7732,0;-1.0376,.0273,0;-1.36,.5838,0;.8208,7.4519,0;1.1452,8.0066,0;1.1351,6.0587,0;.815,6.6171,0;1.36,.5838,0;1.0376,.0273,0;2.7126,4.1363,0;2.5108,8.4156,0;2.6066,5.7734,0;1.6722,5.1121,0;-.321,-.3833,0;1.3597,1.4149,0;3.77,2.8538,0;4.5386,3.4935,0;4.4742,2.7894,0;1.4543,9.7007,0;.6847,9.0622,0;.7502,9.7662,0;2.0281,3.2065,0;1.0898,3.5522,0;1.6824,2.2682,0;.744,2.6139,0;.9521,-1.8113,0;
Duplicates	ChEBI50130
mol2_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50130.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50130.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50130.sdf