CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107753 (8295)

Formula C₁₈H₂₇NO₃

MW 305.42

InChIKey PLAOFIRLJLTRNR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 51

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 2.62

logP 3.3008

PSA 51.46

MR 86.7218

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -136.92171

PM7_Total_Energy_ev -3648.34606

PM7_Electronic_Energy_ev -29095.30995

PM7_Dipole_Debye 5.78113

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.272

PM7_LUMO_Energy_ev 0.755

PM7_COSMO_Area_square_ang 338.55

PM7_COSMO_Volue_cubic_ang 396.36

PM7_Electron_Affinity_ev -0.755

PM7_Ionization_Energy_ev 8.272

PM7_Energy_Gap_ev 9.027

PM7_Global_Hardness_ev 4.5135

PM7_Global_Softness_ev 0.2215575495735017

PM7_Chemical_Potential_ev -3.7585

PM7_Electronigativity_ev 3.7585

PM7_Back_Donation_Energy_ev -1.128375

PM7_Electrophilicity_ev 1.5648966710978176

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

SMILES c1cc(n(c1C2CCCCC2)CCC3CC(CC(=O)O3)O)C

Canonical_SMILES O[C@@H]1C[C@@H](CCn2c(C)ccc2C2CCCCC2)OC(=O)C1

InChI 1/C18H27NO3/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/h7-8,14-16,20H,2-6,9-12H2,1H3

InChI_3D 1S/C18H27NO3/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/h7-8,14-16,20H,2-6,9-12H2,1H3/t15-,16-/m1/s1

AuxInfo 1/0/N:16,7,8,9,10,11,2,1,17,18,12,6,4,13,14,15,3,5,19,22,20,21/E:(3,4)(5,6)/rA:49cCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;d2;;s5;;s7;s7;s8;s9;;s3s10s11;s6s12;s12;s4;s15;s17;s3s4s18;d5;s5s15;s14;s1;s2;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s16;s16;s17;s17;s18;s18;s22;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;2.1222,5.8949,0;1.7732,6.8376,0;-3.8333,.7344,0;-3.0456,.1183,0;-3.6993,1.7254,0;-2.1145,.497,0;-2.7682,2.1041,0;.1461,6.2353,0;-1.9711,1.4919,0;.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;-.2944,-.4041,0;1.2949,-.4049,0;1.7695,7.3376,0;2.265,6.9276,0;-4.3093,.8873,0;-4.0674,.2925,0;-3.417,-.2165,0;-2.78,-.3054,0;-3.8049,2.2141,0;-4.199,1.7058,0;-2.0103,.008,0;-1.6147,.5137,0;-2.3988,2.441,0;-3.035,2.527,0;-.2858,5.9833,0;-.1766,6.6172,0;-1.7383,1.9344,0;.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 CHEMBL107753

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107753.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107753.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107753.sdf

Formula	C₁₈H₂₇NO₃
MW	305.42
InChIKey	PLAOFIRLJLTRNR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	51
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	2.62
logP	3.3008
PSA	51.46
MR	86.7218
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-136.92171
PM7_Total_Energy_ev	-3648.34606
PM7_Electronic_Energy_ev	-29095.30995
PM7_Dipole_Debye	5.78113
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.272
PM7_LUMO_Energy_ev	0.755
PM7_COSMO_Area_square_ang	338.55
PM7_COSMO_Volue_cubic_ang	396.36
PM7_Electron_Affinity_ev	-0.755
PM7_Ionization_Energy_ev	8.272
PM7_Energy_Gap_ev	9.027
PM7_Global_Hardness_ev	4.5135
PM7_Global_Softness_ev	0.2215575495735017
PM7_Chemical_Potential_ev	-3.7585
PM7_Electronigativity_ev	3.7585
PM7_Back_Donation_Energy_ev	-1.128375
PM7_Electrophilicity_ev	1.5648966710978176
OPENEYE_Name	(4~{R},6~{R})-6-[2-(2-cyclohexyl-5-methyl-pyrrol-1-yl)ethyl]-4-hydroxy-tetrahydropyran-2-one
SMILES	c1cc(n(c1C2CCCCC2)CCC3CC(CC(=O)O3)O)C
Canonical_SMILES	O[C@@H]1C[C@@H](CCn2c(C)ccc2C2CCCCC2)OC(=O)C1
InChI	1/C18H27NO3/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/h7-8,14-16,20H,2-6,9-12H2,1H3
InChI_3D	1S/C18H27NO3/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/h7-8,14-16,20H,2-6,9-12H2,1H3/t15-,16-/m1/s1
AuxInfo	1/0/N:16,7,8,9,10,11,2,1,17,18,12,6,4,13,14,15,3,5,19,22,20,21/E:(3,4)(5,6)/rA:49cCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;d2;;s5;;s7;s7;s8;s9;;s3s10s11;s6s12;s12;s4;s15;s17;s3s4s18;d5;s5s15;s14;s1;s2;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s16;s16;s17;s17;s18;s18;s22;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;2.1222,5.8949,0;1.7732,6.8376,0;-3.8333,.7344,0;-3.0456,.1183,0;-3.6993,1.7254,0;-2.1145,.497,0;-2.7682,2.1041,0;.1461,6.2353,0;-1.9711,1.4919,0;.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;-.2944,-.4041,0;1.2949,-.4049,0;1.7695,7.3376,0;2.265,6.9276,0;-4.3093,.8873,0;-4.0674,.2925,0;-3.417,-.2165,0;-2.78,-.3054,0;-3.8049,2.2141,0;-4.199,1.7058,0;-2.0103,.008,0;-1.6147,.5137,0;-2.3988,2.441,0;-3.035,2.527,0;-.2858,5.9833,0;-.1766,6.6172,0;-1.7383,1.9344,0;.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	CHEMBL107753
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107753.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107753.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107753.sdf