CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100887_s0 (929)

Formula C₂₁H₂₅NO₅

MW 371.43

InChIKey SDBDAJZONYAZGT-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 27

Number_Rings 2

Number_Bonds 53

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.36

logP 2.8724

PSA 84.86

MR 102.346

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -185.1837

PM7_Total_Energy_ev -4579.87225

PM7_Electronic_Energy_ev -38702.36213

PM7_Dipole_Debye 2.89366

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.74

PM7_LUMO_Energy_ev -0.094

PM7_COSMO_Area_square_ang 366.1

PM7_COSMO_Volue_cubic_ang 467.73

PM7_Electron_Affinity_ev 0.094

PM7_Ionization_Energy_ev 8.74

PM7_Energy_Gap_ev 8.646

PM7_Global_Hardness_ev 4.323

PM7_Global_Softness_ev 0.2313208420078649

PM7_Chemical_Potential_ev -4.417

PM7_Electronigativity_ev 4.417

PM7_Back_Donation_Energy_ev -1.08075

PM7_Electrophilicity_ev 2.256521975479991

OPENEYE_Name [(2~{R})-2-benzyl-3-[[2-(4-hydroxy-3-methoxy-phenyl)acetyl]amino]propyl] acetate

SMILES c1ccc(cc1)CC(CNC(=O)Cc2ccc(c(c2)OC)O)COC(=O)C

Canonical_SMILES COc1cc(ccc1O)CC(=O)NC[C@@H](Cc1ccccc1)COC(=O)C

InChI 1/C21H25NO5/c1-15(23)27-14-18(10-16-6-4-3-5-7-16)13-22-21(25)12-17-8-9-19(24)20(11-17)26-2/h3-9,11,18,24H,10,12-14H2,1-2H3,(H,22,25)/f/h22H

InChI_3D 1S/C21H25NO5/c1-15(23)27-14-18(10-16-6-4-3-5-7-16)13-22-21(25)12-17-8-9-19(24)20(11-17)26-2/h3-9,11,18,24H,10,12-14H2,1-2H3,(H,22,25)/t18-/m1/s1

AuxInfo 1/1/N:15,16,1,2,3,4,5,6,7,18,8,17,19,20,14,9,10,21,11,12,13,22,24,25,23,26,27/E:(4,5)(6,7)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6d8;s7;s8d11;;;s14;;s10s13;s9;;;s18s19s20;s13s19;d13;d14;s11;s12s16;s14s20;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s25;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;5.0013,3.0291,0;6.0013,3.0247,0;5.0039,4.7642,0;0,2.0104,0;4.5,3.8944,0;6.5052,3.8945,0;6.009,4.7686,0;2.5,3.8944,0;-2.5,5.6264,0;-3.5,5.6264,0;7.5103,5.6325,0;3.5,3.8944,0;0,3.7604,0;1,4.7604,0;-1,4.7604,0;0,4.7604,0;2,4.7604,0;2,3.0284,0;-2,6.4924,0;7.5051,3.8901,0;6.5103,5.6339,0;-2,4.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.7506,2.5964,0;6.25,2.591,0;4.7532,5.1968,0;-3.5,6.1264,0;-3.5,5.1264,0;-4,5.6264,0;7.5095,5.1325,0;7.511,6.1325,0;8.0103,5.6318,0;3.5,4.3944,0;3.5,3.3944,0;.5,3.7604,0;-.5,3.7604,0;1,4.2604,0;1,5.2604,0;-1,5.2604,0;-1,4.2604,0;0,5.2604,0;2.25,5.1934,0;7.7532,3.456,0;

Duplicates CHEMBL100887_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100887_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100887_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100887_s0.sdf

Formula	C₂₁H₂₅NO₅
MW	371.43
InChIKey	SDBDAJZONYAZGT-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	27
Number_Rings	2
Number_Bonds	53
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.36
logP	2.8724
PSA	84.86
MR	102.346
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-185.1837
PM7_Total_Energy_ev	-4579.87225
PM7_Electronic_Energy_ev	-38702.36213
PM7_Dipole_Debye	2.89366
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.74
PM7_LUMO_Energy_ev	-0.094
PM7_COSMO_Area_square_ang	366.1
PM7_COSMO_Volue_cubic_ang	467.73
PM7_Electron_Affinity_ev	0.094
PM7_Ionization_Energy_ev	8.74
PM7_Energy_Gap_ev	8.646
PM7_Global_Hardness_ev	4.323
PM7_Global_Softness_ev	0.2313208420078649
PM7_Chemical_Potential_ev	-4.417
PM7_Electronigativity_ev	4.417
PM7_Back_Donation_Energy_ev	-1.08075
PM7_Electrophilicity_ev	2.256521975479991
OPENEYE_Name	[(2~{R})-2-benzyl-3-[[2-(4-hydroxy-3-methoxy-phenyl)acetyl]amino]propyl] acetate
SMILES	c1ccc(cc1)CC(CNC(=O)Cc2ccc(c(c2)OC)O)COC(=O)C
Canonical_SMILES	COc1cc(ccc1O)CC(=O)NC[C@@H](Cc1ccccc1)COC(=O)C
InChI	1/C21H25NO5/c1-15(23)27-14-18(10-16-6-4-3-5-7-16)13-22-21(25)12-17-8-9-19(24)20(11-17)26-2/h3-9,11,18,24H,10,12-14H2,1-2H3,(H,22,25)/f/h22H
InChI_3D	1S/C21H25NO5/c1-15(23)27-14-18(10-16-6-4-3-5-7-16)13-22-21(25)12-17-8-9-19(24)20(11-17)26-2/h3-9,11,18,24H,10,12-14H2,1-2H3,(H,22,25)/t18-/m1/s1
AuxInfo	1/1/N:15,16,1,2,3,4,5,6,7,18,8,17,19,20,14,9,10,21,11,12,13,22,24,25,23,26,27/E:(4,5)(6,7)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6d8;s7;s8d11;;;s14;;s10s13;s9;;;s18s19s20;s13s19;d13;d14;s11;s12s16;s14s20;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s25;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;5.0013,3.0291,0;6.0013,3.0247,0;5.0039,4.7642,0;0,2.0104,0;4.5,3.8944,0;6.5052,3.8945,0;6.009,4.7686,0;2.5,3.8944,0;-2.5,5.6264,0;-3.5,5.6264,0;7.5103,5.6325,0;3.5,3.8944,0;0,3.7604,0;1,4.7604,0;-1,4.7604,0;0,4.7604,0;2,4.7604,0;2,3.0284,0;-2,6.4924,0;7.5051,3.8901,0;6.5103,5.6339,0;-2,4.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.7506,2.5964,0;6.25,2.591,0;4.7532,5.1968,0;-3.5,6.1264,0;-3.5,5.1264,0;-4,5.6264,0;7.5095,5.1325,0;7.511,6.1325,0;8.0103,5.6318,0;3.5,4.3944,0;3.5,3.3944,0;.5,3.7604,0;-.5,3.7604,0;1,4.2604,0;1,5.2604,0;-1,5.2604,0;-1,4.2604,0;0,5.2604,0;2.25,5.1934,0;7.7532,3.456,0;
Duplicates	CHEMBL100887_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100887_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100887_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100887_s0.sdf