CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106720 (7120)

Formula C₁₈H₂₁NO₃

MW 299.37

InChIKey GRYRYCIEQRBDRS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.3

logP 2.9201

PSA 51.46

MR 85.2708

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -90.45629

PM7_Total_Energy_ev -3566.36444

PM7_Electronic_Energy_ev -26991.40714

PM7_Dipole_Debye 5.78165

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.457

PM7_LUMO_Energy_ev 0.178

PM7_COSMO_Area_square_ang 327.3

PM7_COSMO_Volue_cubic_ang 377.69

PM7_Electron_Affinity_ev -0.178

PM7_Ionization_Energy_ev 8.457

PM7_Energy_Gap_ev 8.635

PM7_Global_Hardness_ev 4.3175

PM7_Global_Softness_ev 0.23161551823972207

PM7_Chemical_Potential_ev -4.1395

PM7_Electronigativity_ev 4.1395

PM7_Back_Donation_Energy_ev -1.079375

PM7_Electrophilicity_ev 1.9844192530399536

OPENEYE_Name (4~{R},6~{R})-4-hydroxy-6-[2-(2-methyl-5-phenyl-pyrrol-1-yl)ethyl]tetrahydropyran-2-one

SMILES c1ccc(cc1)c2ccc(n2CCC3CC(CC(=O)O3)O)C

Canonical_SMILES O[C@@H]1C[C@@H](CCn2c(C)ccc2c2ccccc2)OC(=O)C1

InChI 1/C18H21NO3/c1-13-7-8-17(14-5-3-2-4-6-14)19(13)10-9-16-11-15(20)12-18(21)22-16/h2-8,15-16,20H,9-12H2,1H3

InChI_3D 1S/C18H21NO3/c1-13-7-8-17(14-5-3-2-4-6-14)19(13)10-9-16-11-15(20)12-18(21)22-16/h2-8,15-16,20H,9-12H2,1H3/t15-,16-/m1/s1

AuxInfo 1/0/N:16,1,2,3,4,5,7,6,17,18,13,12,10,8,14,15,9,11,19,22,20,21/E:(3,4)(5,6)/rA:43cCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;s6;d4s5;d6s8;d7;;s11;;s12s13;s13;s10;s15;s17;s9s10s18;d11;s11s15;s14;s1;s2;s3;s4;s5;s6;s7;s12;s12;s13;s13;s14;s15;s16;s16;s16;s17;s17;s18;s18;s22;/rC:-3.1699,1.8809,0;-2.429,2.5525,0;-2.9645,.9022,0;-1.4729,2.2423,0;-2.0083,.592,0;;1.0015,0,0;-1.2577,1.2604,0;-.3065,.9518,0;1.3133,.9518,0;2.1222,5.8949,0;1.7732,6.8376,0;.1461,6.2353,0;.787,7.003,0;.4951,5.2926,0;2.2648,1.2595,0;.4977,3.5426,0;.4993,2.5426,0;.5008,1.5426,0;3.1084,5.7295,0;1.4849,5.1176,0;-.7325,7.8712,0;-3.6455,2.0352,0;-2.5339,3.0414,0;-3.3364,.568,0;-1.1024,2.5781,0;-1.9056,.1026,0;-.2944,-.4041,0;1.2949,-.4049,0;1.7695,7.3376,0;2.265,6.9276,0;-.2858,5.9833,0;-.1766,6.6172,0;.9549,7.4739,0;.003,5.2041,0;2.4186,.7837,0;2.1109,1.7352,0;2.7405,1.4133,0;.9977,3.5434,0;-.0023,3.5418,0;.9993,2.5434,0;-.0007,2.5418,0;-.7348,8.3712,0;

Duplicates CHEMBL106720

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106720.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106720.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106720.sdf

Formula	C₁₈H₂₁NO₃
MW	299.37
InChIKey	GRYRYCIEQRBDRS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.3
logP	2.9201
PSA	51.46
MR	85.2708
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-90.45629
PM7_Total_Energy_ev	-3566.36444
PM7_Electronic_Energy_ev	-26991.40714
PM7_Dipole_Debye	5.78165
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.457
PM7_LUMO_Energy_ev	0.178
PM7_COSMO_Area_square_ang	327.3
PM7_COSMO_Volue_cubic_ang	377.69
PM7_Electron_Affinity_ev	-0.178
PM7_Ionization_Energy_ev	8.457
PM7_Energy_Gap_ev	8.635
PM7_Global_Hardness_ev	4.3175
PM7_Global_Softness_ev	0.23161551823972207
PM7_Chemical_Potential_ev	-4.1395
PM7_Electronigativity_ev	4.1395
PM7_Back_Donation_Energy_ev	-1.079375
PM7_Electrophilicity_ev	1.9844192530399536
OPENEYE_Name	(4~{R},6~{R})-4-hydroxy-6-[2-(2-methyl-5-phenyl-pyrrol-1-yl)ethyl]tetrahydropyran-2-one
SMILES	c1ccc(cc1)c2ccc(n2CCC3CC(CC(=O)O3)O)C
Canonical_SMILES	O[C@@H]1C[C@@H](CCn2c(C)ccc2c2ccccc2)OC(=O)C1
InChI	1/C18H21NO3/c1-13-7-8-17(14-5-3-2-4-6-14)19(13)10-9-16-11-15(20)12-18(21)22-16/h2-8,15-16,20H,9-12H2,1H3
InChI_3D	1S/C18H21NO3/c1-13-7-8-17(14-5-3-2-4-6-14)19(13)10-9-16-11-15(20)12-18(21)22-16/h2-8,15-16,20H,9-12H2,1H3/t15-,16-/m1/s1
AuxInfo	1/0/N:16,1,2,3,4,5,7,6,17,18,13,12,10,8,14,15,9,11,19,22,20,21/E:(3,4)(5,6)/rA:43cCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;s6;d4s5;d6s8;d7;;s11;;s12s13;s13;s10;s15;s17;s9s10s18;d11;s11s15;s14;s1;s2;s3;s4;s5;s6;s7;s12;s12;s13;s13;s14;s15;s16;s16;s16;s17;s17;s18;s18;s22;/rC:-3.1699,1.8809,0;-2.429,2.5525,0;-2.9645,.9022,0;-1.4729,2.2423,0;-2.0083,.592,0;;1.0015,0,0;-1.2577,1.2604,0;-.3065,.9518,0;1.3133,.9518,0;2.1222,5.8949,0;1.7732,6.8376,0;.1461,6.2353,0;.787,7.003,0;.4951,5.2926,0;2.2648,1.2595,0;.4977,3.5426,0;.4993,2.5426,0;.5008,1.5426,0;3.1084,5.7295,0;1.4849,5.1176,0;-.7325,7.8712,0;-3.6455,2.0352,0;-2.5339,3.0414,0;-3.3364,.568,0;-1.1024,2.5781,0;-1.9056,.1026,0;-.2944,-.4041,0;1.2949,-.4049,0;1.7695,7.3376,0;2.265,6.9276,0;-.2858,5.9833,0;-.1766,6.6172,0;.9549,7.4739,0;.003,5.2041,0;2.4186,.7837,0;2.1109,1.7352,0;2.7405,1.4133,0;.9977,3.5434,0;-.0023,3.5418,0;.9993,2.5434,0;-.0007,2.5418,0;-.7348,8.3712,0;
Duplicates	CHEMBL106720
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106720.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106720.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106720.sdf