CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104405 (4577)

Formula C₁₈H₂₁NO₄

MW 315.37

InChIKey HRJNORMWLOECJJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.41

logP 2.6257

PSA 71.69

MR 87.2938

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -132.79705

PM7_Total_Energy_ev -3861.68356

PM7_Electronic_Energy_ev -29544.80575

PM7_Dipole_Debye 5.70033

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.347

PM7_LUMO_Energy_ev 0.008

PM7_COSMO_Area_square_ang 334.99

PM7_COSMO_Volue_cubic_ang 388.42

PM7_Electron_Affinity_ev -0.008

PM7_Ionization_Energy_ev 8.347

PM7_Energy_Gap_ev 8.355

PM7_Global_Hardness_ev 4.1775

PM7_Global_Softness_ev 0.23937761819269898

PM7_Chemical_Potential_ev -4.1695

PM7_Electronigativity_ev 4.1695

PM7_Back_Donation_Energy_ev -1.044375

PM7_Electrophilicity_ev 2.080757660083782

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

SMILES c1ccc(c(c1)c2ccc(n2CCC3CC(CC(=O)O3)O)C)O

Canonical_SMILES O[C@@H]1C[C@@H](CCn2c(C)ccc2c2ccccc2O)OC(=O)C1

InChI 1/C18H21NO4/c1-12-6-7-16(15-4-2-3-5-17(15)21)19(12)9-8-14-10-13(20)11-18(22)23-14/h2-7,13-14,20-21H,8-11H2,1H3

InChI_3D 1S/C18H21NO4/c1-12-6-7-16(15-4-2-3-5-17(15)21)19(12)9-8-14-10-13(20)11-18(22)23-14/h2-7,13-14,20-21H,8-11H2,1H3/t13-,14-/m1/s1

AuxInfo 1/0/N:16,1,2,3,4,6,5,17,18,13,12,10,14,15,7,9,8,11,19,23,22,20,21/rA:44cCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;s5;d3;d4s7;d5s7;d6;;s11;;s12s13;s13;s10;s15;s17;s9s10s18;d11;s11s15;s8;s14;s1;s2;s3;s4;s5;s6;s12;s12;s13;s13;s14;s15;s16;s16;s16;s17;s17;s18;s18;s22;s23;/rC:-2.4154,2.5529,0;-3.1622,1.8878,0;-1.4642,2.2442,0;-2.9557,.904,0;;1.0015,0,0;-1.2577,1.2604,0;-2.0024,.5853,0;-.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;-1.797,-.3933,0;-.7325,7.8712,0;-2.5181,3.0422,0;-3.6371,2.0442,0;-1.0922,2.5783,0;-3.3291,.5715,0;-.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;-2.1694,-.7269,0;-.7348,8.3712,0;

Duplicates CHEMBL104405

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104405.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104405.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104405.sdf

Formula	C₁₈H₂₁NO₄
MW	315.37
InChIKey	HRJNORMWLOECJJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.41
logP	2.6257
PSA	71.69
MR	87.2938
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-132.79705
PM7_Total_Energy_ev	-3861.68356
PM7_Electronic_Energy_ev	-29544.80575
PM7_Dipole_Debye	5.70033
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.347
PM7_LUMO_Energy_ev	0.008
PM7_COSMO_Area_square_ang	334.99
PM7_COSMO_Volue_cubic_ang	388.42
PM7_Electron_Affinity_ev	-0.008
PM7_Ionization_Energy_ev	8.347
PM7_Energy_Gap_ev	8.355
PM7_Global_Hardness_ev	4.1775
PM7_Global_Softness_ev	0.23937761819269898
PM7_Chemical_Potential_ev	-4.1695
PM7_Electronigativity_ev	4.1695
PM7_Back_Donation_Energy_ev	-1.044375
PM7_Electrophilicity_ev	2.080757660083782
OPENEYE_Name	(4~{R},6~{R})-4-hydroxy-6-[2-[2-(2-hydroxyphenyl)-5-methyl-pyrrol-1-yl]ethyl]tetrahydropyran-2-one
SMILES	c1ccc(c(c1)c2ccc(n2CCC3CC(CC(=O)O3)O)C)O
Canonical_SMILES	O[C@@H]1C[C@@H](CCn2c(C)ccc2c2ccccc2O)OC(=O)C1
InChI	1/C18H21NO4/c1-12-6-7-16(15-4-2-3-5-17(15)21)19(12)9-8-14-10-13(20)11-18(22)23-14/h2-7,13-14,20-21H,8-11H2,1H3
InChI_3D	1S/C18H21NO4/c1-12-6-7-16(15-4-2-3-5-17(15)21)19(12)9-8-14-10-13(20)11-18(22)23-14/h2-7,13-14,20-21H,8-11H2,1H3/t13-,14-/m1/s1
AuxInfo	1/0/N:16,1,2,3,4,6,5,17,18,13,12,10,14,15,7,9,8,11,19,23,22,20,21/rA:44cCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;s5;d3;d4s7;d5s7;d6;;s11;;s12s13;s13;s10;s15;s17;s9s10s18;d11;s11s15;s8;s14;s1;s2;s3;s4;s5;s6;s12;s12;s13;s13;s14;s15;s16;s16;s16;s17;s17;s18;s18;s22;s23;/rC:-2.4154,2.5529,0;-3.1622,1.8878,0;-1.4642,2.2442,0;-2.9557,.904,0;;1.0015,0,0;-1.2577,1.2604,0;-2.0024,.5853,0;-.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;-1.797,-.3933,0;-.7325,7.8712,0;-2.5181,3.0422,0;-3.6371,2.0442,0;-1.0922,2.5783,0;-3.3291,.5715,0;-.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;-2.1694,-.7269,0;-.7348,8.3712,0;
Duplicates	CHEMBL104405
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104405.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104405.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104405.sdf