CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107995 (8559)

Formula C₂₄H₂₅NO₃

MW 375.47

InChIKey NSUYYCLWHSMXLG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 6

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 4.16

logP 4.5871

PSA 51.46

MR 110.707

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -67.50386

PM7_Total_Energy_ev -4357.15967

PM7_Electronic_Energy_ev -36606.11774

PM7_Dipole_Debye 5.69904

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.461

PM7_LUMO_Energy_ev -0.224

PM7_COSMO_Area_square_ang 406.8

PM7_COSMO_Volue_cubic_ang 471.65

PM7_Electron_Affinity_ev 0.224

PM7_Ionization_Energy_ev 8.461

PM7_Energy_Gap_ev 8.237

PM7_Global_Hardness_ev 4.1185

PM7_Global_Softness_ev 0.24280684715308973

PM7_Chemical_Potential_ev -4.3425

PM7_Electronigativity_ev 4.3425

PM7_Back_Donation_Energy_ev -1.029625

PM7_Electrophilicity_ev 2.2893415381813766

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

SMILES c1ccc(cc1)c2ccc(cc2)c3ccc(n3CCC4CC(CC(=O)O4)O)C

Canonical_SMILES O[C@@H]1C[C@@H](CCn2c(C)ccc2c2ccc(cc2)c2ccccc2)OC(=O)C1

InChI 1/C24H25NO3/c1-17-7-12-23(25(17)14-13-22-15-21(26)16-24(27)28-22)20-10-8-19(9-11-20)18-5-3-2-4-6-18/h2-12,21-22,26H,13-16H2,1H3

InChI_3D 1S/C24H25NO3/c1-17-7-12-23(25(17)14-13-22-15-21(26)16-24(27)28-22)20-10-8-19(9-11-20)18-5-3-2-4-6-18/h2-12,21-22,26H,13-16H2,1H3/t21-,22-/m1/s1

AuxInfo 1/0/N:22,1,2,3,4,5,11,6,7,8,9,10,23,24,19,18,16,12,13,14,20,21,15,17,25,28,26,27/E:(3,4)(5,6)(8,9)(10,11)/rA:53cCCCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;s10;d4s5;s6d7s12;s8d9;d10s14;d11;;s17;;s18s19;s19;s16;s21;s23;s15s16s24;d17;s17s21;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s18;s18;s19;s19;s20;s21;s22;s22;s22;s23;s23;s24;s24;s28;/rC:-6.0334,2.81,0;-5.2924,3.4816,0;-5.8279,1.8313,0;-4.3363,3.1714,0;-4.8718,1.521,0;-2.429,2.5525,0;-2.9645,.9022,0;-1.4729,2.2423,0;-2.0083,.592,0;;1.0015,0,0;-4.1211,2.1895,0;-3.1699,1.8809,0;-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;-6.509,2.9643,0;-5.3973,3.9705,0;-6.1998,1.4971,0;-3.9659,3.5072,0;-4.7691,1.0317,0;-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 CHEMBL107995

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107995.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107995.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107995.sdf

Formula	C₂₄H₂₅NO₃
MW	375.47
InChIKey	NSUYYCLWHSMXLG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	6
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	4.16
logP	4.5871
PSA	51.46
MR	110.707
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-67.50386
PM7_Total_Energy_ev	-4357.15967
PM7_Electronic_Energy_ev	-36606.11774
PM7_Dipole_Debye	5.69904
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.461
PM7_LUMO_Energy_ev	-0.224
PM7_COSMO_Area_square_ang	406.8
PM7_COSMO_Volue_cubic_ang	471.65
PM7_Electron_Affinity_ev	0.224
PM7_Ionization_Energy_ev	8.461
PM7_Energy_Gap_ev	8.237
PM7_Global_Hardness_ev	4.1185
PM7_Global_Softness_ev	0.24280684715308973
PM7_Chemical_Potential_ev	-4.3425
PM7_Electronigativity_ev	4.3425
PM7_Back_Donation_Energy_ev	-1.029625
PM7_Electrophilicity_ev	2.2893415381813766
OPENEYE_Name	(4~{R},6~{R})-4-hydroxy-6-[2-[2-methyl-5-(4-phenylphenyl)pyrrol-1-yl]ethyl]tetrahydropyran-2-one
SMILES	c1ccc(cc1)c2ccc(cc2)c3ccc(n3CCC4CC(CC(=O)O4)O)C
Canonical_SMILES	O[C@@H]1C[C@@H](CCn2c(C)ccc2c2ccc(cc2)c2ccccc2)OC(=O)C1
InChI	1/C24H25NO3/c1-17-7-12-23(25(17)14-13-22-15-21(26)16-24(27)28-22)20-10-8-19(9-11-20)18-5-3-2-4-6-18/h2-12,21-22,26H,13-16H2,1H3
InChI_3D	1S/C24H25NO3/c1-17-7-12-23(25(17)14-13-22-15-21(26)16-24(27)28-22)20-10-8-19(9-11-20)18-5-3-2-4-6-18/h2-12,21-22,26H,13-16H2,1H3/t21-,22-/m1/s1
AuxInfo	1/0/N:22,1,2,3,4,5,11,6,7,8,9,10,23,24,19,18,16,12,13,14,20,21,15,17,25,28,26,27/E:(3,4)(5,6)(8,9)(10,11)/rA:53cCCCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;s10;d4s5;s6d7s12;s8d9;d10s14;d11;;s17;;s18s19;s19;s16;s21;s23;s15s16s24;d17;s17s21;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s18;s18;s19;s19;s20;s21;s22;s22;s22;s23;s23;s24;s24;s28;/rC:-6.0334,2.81,0;-5.2924,3.4816,0;-5.8279,1.8313,0;-4.3363,3.1714,0;-4.8718,1.521,0;-2.429,2.5525,0;-2.9645,.9022,0;-1.4729,2.2423,0;-2.0083,.592,0;;1.0015,0,0;-4.1211,2.1895,0;-3.1699,1.8809,0;-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;-6.509,2.9643,0;-5.3973,3.9705,0;-6.1998,1.4971,0;-3.9659,3.5072,0;-4.7691,1.0317,0;-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	CHEMBL107995
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107995.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107995.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107995.sdf