CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104031 (4152)

Formula C₂₁H₂₇NO₄

MW 357.45

InChIKey NYSJCZLVRXRHGX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 55

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.94

logP 3.7437

PSA 60.69

MR 101.377

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -138.00943

PM7_Total_Energy_ev -4311.0608

PM7_Electronic_Energy_ev -36527.12963

PM7_Dipole_Debye 6.23744

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.266

PM7_LUMO_Energy_ev 0.167

PM7_COSMO_Area_square_ang 384.62

PM7_COSMO_Volue_cubic_ang 458.7

PM7_Electron_Affinity_ev -0.167

PM7_Ionization_Energy_ev 8.266

PM7_Energy_Gap_ev 8.433

PM7_Global_Hardness_ev 4.2165

PM7_Global_Softness_ev 0.23716352424997036

PM7_Chemical_Potential_ev -4.0495

PM7_Electronigativity_ev 4.0495

PM7_Back_Donation_Energy_ev -1.054125

PM7_Electrophilicity_ev 1.9445571267639037

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

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

Canonical_SMILES COc1ccccc1c1ccc(n1CC[C@@H]1C[C@@H](O)CC(=O)O1)C(C)C

InChI 1/C21H27NO4/c1-14(2)18-8-9-19(17-6-4-5-7-20(17)25-3)22(18)11-10-16-12-15(23)13-21(24)26-16/h4-9,14-16,23H,10-13H2,1-3H3

InChI_3D 1S/C21H27NO4/c1-14(2)18-8-9-19(17-6-4-5-7-20(17)25-3)22(18)11-10-16-12-15(23)13-21(24)26-16/h4-9,14-16,23H,10-13H2,1-3H3/t15-,16-/m1/s1

AuxInfo 1/0/N:16,17,18,1,2,3,4,6,5,19,20,13,12,21,14,15,7,10,9,8,11,22,25,23,26,24/E:(1,2)/rA:53cCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;s5;d3;d4s7;d5s7;d6;;s11;;s12s13;s13;;;;s15;s19;s10s16s17;s9s10s20;d11;s11s15;s14;s8s18;s1;s2;s3;s4;s5;s6;s12;s12;s13;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s25;/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;3.2861,.5388,0;3.9299,1.7979,0;-2.5418,-1.0606,0;.4977,3.5426,0;.4993,2.5426,0;2.9784,1.4902,0;.5008,1.5426,0;3.1084,5.7295,0;1.4849,5.1176,0;-.7325,7.8712,0;-1.797,-.3933,0;-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;2.8103,.3849,0;3.4399,.063,0;3.7618,.6926,0;4.0837,1.3222,0;3.7761,2.2737,0;4.4056,1.9518,0;-2.8754,-.6881,0;-2.2082,-1.433,0;-2.9142,-1.3942,0;.9977,3.5434,0;-.0023,3.5418,0;.9993,2.5434,0;-.0007,2.5418,0;2.8246,1.966,0;-.7348,8.3712,0;

Duplicates CHEMBL104031

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104031.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104031.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104031.sdf

Formula	C₂₁H₂₇NO₄
MW	357.45
InChIKey	NYSJCZLVRXRHGX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	55
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.94
logP	3.7437
PSA	60.69
MR	101.377
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-138.00943
PM7_Total_Energy_ev	-4311.0608
PM7_Electronic_Energy_ev	-36527.12963
PM7_Dipole_Debye	6.23744
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.266
PM7_LUMO_Energy_ev	0.167
PM7_COSMO_Area_square_ang	384.62
PM7_COSMO_Volue_cubic_ang	458.7
PM7_Electron_Affinity_ev	-0.167
PM7_Ionization_Energy_ev	8.266
PM7_Energy_Gap_ev	8.433
PM7_Global_Hardness_ev	4.2165
PM7_Global_Softness_ev	0.23716352424997036
PM7_Chemical_Potential_ev	-4.0495
PM7_Electronigativity_ev	4.0495
PM7_Back_Donation_Energy_ev	-1.054125
PM7_Electrophilicity_ev	1.9445571267639037
OPENEYE_Name	(4~{R},6~{R})-4-hydroxy-6-[2-[2-isopropyl-5-(2-methoxyphenyl)pyrrol-1-yl]ethyl]tetrahydropyran-2-one
SMILES	c1ccc(c(c1)c2ccc(n2CCC3CC(CC(=O)O3)O)C(C)C)OC
Canonical_SMILES	COc1ccccc1c1ccc(n1CC[C@@H]1C[C@@H](O)CC(=O)O1)C(C)C
InChI	1/C21H27NO4/c1-14(2)18-8-9-19(17-6-4-5-7-20(17)25-3)22(18)11-10-16-12-15(23)13-21(24)26-16/h4-9,14-16,23H,10-13H2,1-3H3
InChI_3D	1S/C21H27NO4/c1-14(2)18-8-9-19(17-6-4-5-7-20(17)25-3)22(18)11-10-16-12-15(23)13-21(24)26-16/h4-9,14-16,23H,10-13H2,1-3H3/t15-,16-/m1/s1
AuxInfo	1/0/N:16,17,18,1,2,3,4,6,5,19,20,13,12,21,14,15,7,10,9,8,11,22,25,23,26,24/E:(1,2)/rA:53cCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;s5;d3;d4s7;d5s7;d6;;s11;;s12s13;s13;;;;s15;s19;s10s16s17;s9s10s20;d11;s11s15;s14;s8s18;s1;s2;s3;s4;s5;s6;s12;s12;s13;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s25;/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;3.2861,.5388,0;3.9299,1.7979,0;-2.5418,-1.0606,0;.4977,3.5426,0;.4993,2.5426,0;2.9784,1.4902,0;.5008,1.5426,0;3.1084,5.7295,0;1.4849,5.1176,0;-.7325,7.8712,0;-1.797,-.3933,0;-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;2.8103,.3849,0;3.4399,.063,0;3.7618,.6926,0;4.0837,1.3222,0;3.7761,2.2737,0;4.4056,1.9518,0;-2.8754,-.6881,0;-2.2082,-1.433,0;-2.9142,-1.3942,0;.9977,3.5434,0;-.0023,3.5418,0;.9993,2.5434,0;-.0007,2.5418,0;2.8246,1.966,0;-.7348,8.3712,0;
Duplicates	CHEMBL104031
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104031.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104031.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104031.sdf