CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112157_s0_p0 (13305)

Formula C₁₉H₂₂N₂O₅

MW 358.39

InChIKey FBSRXILMCLGDQE-HPHMPNDVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 7

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.47

logP 2.5652

PSA 114.04

MR 95.2674

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -151.40553

PM7_Total_Energy_ev -4478.95991

PM7_Electronic_Energy_ev -33257.04762

PM7_Dipole_Debye 6.66391

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.822

PM7_LUMO_Energy_ev -0.623

PM7_COSMO_Area_square_ang 379.72

PM7_COSMO_Volue_cubic_ang 421.36

PM7_Electron_Affinity_ev 0.623

PM7_Ionization_Energy_ev 8.822

PM7_Energy_Gap_ev 8.199

PM7_Global_Hardness_ev 4.0995

PM7_Global_Softness_ev 0.24393218685205512

PM7_Chemical_Potential_ev -4.7225

PM7_Electronigativity_ev 4.7225

PM7_Back_Donation_Energy_ev -1.024875

PM7_Electrophilicity_ev 2.7200885778753507

OPENEYE_Name 5-[(1~{S})-2-[[(1~{R})-2-(1,3-benzodioxol-5-yl)-1-methyl-ethyl]amino]-1-hydroxy-ethyl]-2-hydroxy-benzamide

SMILES c1cc2c(cc1CC(C)NCC(c3ccc(c(c3)C(=O)N)O)O)OCO2

Canonical_SMILES C[C@H](Cc1ccc2c(c1)OCO2)NC[C@H](c1ccc(c(c1)C(=O)N)O)O

InChI 1/C19H22N2O5/c1-11(6-12-2-5-17-18(7-12)26-10-25-17)21-9-16(23)13-3-4-15(22)14(8-13)19(20)24/h2-5,7-8,11,16,21-23H,6,9-10H2,1H3,(H2,20,24)/f/h20H2

InChI_3D 1S/C19H22N2O5/c1-11(6-12-2-5-17-18(7-12)26-10-25-17)21-9-16(23)13-3-4-15(22)14(8-13)19(20)24/h2-5,7-8,11,16,21-23H,6,9-10H2,1H3,(H2,20,24)/t11-,16-/m1/s1

AuxInfo 1/1/N:15,1,2,4,3,16,6,5,17,14,19,9,8,7,12,18,10,11,13,20,21,25,26,22,23,24/F:m/rA:48cCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s5;s2d5;s1d6;s3;s6d10;s4d7;s7;;;s9;;s8s17;s15s16;s13;s17s19;d13;s10s14;s11s14;s12;s18;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s19;s20;s20;s21;s25;s26;/rC:;-5.7281,-2.0153,0;.868,.5079,0;-6.7333,-2.0167,0;-5.7306,-.2803,0;.868,-1.5037,0;-6.7358,-.2817,0;-5.2319,-1.1471,0;0,-1.0058,0;1.736,0,0;1.736,-1.0071,0;-7.2423,-1.1499,0;-7.2344,.5851,0;3.2858,-.5036,0;-1.2294,-2.8736,0;-.8653,-1.507,0;-3.2319,-1.1443,0;-4.2319,-1.1457,0;-1.7306,-2.0082,0;-6.7331,1.4503,0;-2.2319,-1.1429,0;-8.2344,.5866,0;2.6938,.311,0;2.6938,-1.3184,0;-8.2423,-1.1513,0;-4.2333,-.1457,0;-.4337,.2487,0;-5.4769,-2.4476,0;.868,1.0079,0;-6.9815,-2.4508,0;-5.4806,.1527,0;.8677,-2.0037,0;3.6573,-.169,0;3.6574,-.8382,0;-.7968,-2.6229,0;-1.6621,-3.1242,0;-.9788,-3.3062,0;-.6147,-1.9397,0;-1.1159,-1.0744,0;-3.2312,-1.6443,0;-3.2326,-.6443,0;-4.2312,-1.6457,0;-2.1633,-2.2588,0;-6.2331,1.4496,0;-6.9824,1.8837,0;-1.9825,-.7095,0;-8.4916,-1.5847,0;-3.8006,.1049,0;

Duplicates CHEMBL112157_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112157_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112157_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112157_s0_p0.sdf

Formula	C₁₉H₂₂N₂O₅
MW	358.39
InChIKey	FBSRXILMCLGDQE-HPHMPNDVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	7
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.47
logP	2.5652
PSA	114.04
MR	95.2674
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-151.40553
PM7_Total_Energy_ev	-4478.95991
PM7_Electronic_Energy_ev	-33257.04762
PM7_Dipole_Debye	6.66391
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.822
PM7_LUMO_Energy_ev	-0.623
PM7_COSMO_Area_square_ang	379.72
PM7_COSMO_Volue_cubic_ang	421.36
PM7_Electron_Affinity_ev	0.623
PM7_Ionization_Energy_ev	8.822
PM7_Energy_Gap_ev	8.199
PM7_Global_Hardness_ev	4.0995
PM7_Global_Softness_ev	0.24393218685205512
PM7_Chemical_Potential_ev	-4.7225
PM7_Electronigativity_ev	4.7225
PM7_Back_Donation_Energy_ev	-1.024875
PM7_Electrophilicity_ev	2.7200885778753507
OPENEYE_Name	5-[(1~{S})-2-[[(1~{R})-2-(1,3-benzodioxol-5-yl)-1-methyl-ethyl]amino]-1-hydroxy-ethyl]-2-hydroxy-benzamide
SMILES	c1cc2c(cc1CC(C)NCC(c3ccc(c(c3)C(=O)N)O)O)OCO2
Canonical_SMILES	C[C@H](Cc1ccc2c(c1)OCO2)NC[C@H](c1ccc(c(c1)C(=O)N)O)O
InChI	1/C19H22N2O5/c1-11(6-12-2-5-17-18(7-12)26-10-25-17)21-9-16(23)13-3-4-15(22)14(8-13)19(20)24/h2-5,7-8,11,16,21-23H,6,9-10H2,1H3,(H2,20,24)/f/h20H2
InChI_3D	1S/C19H22N2O5/c1-11(6-12-2-5-17-18(7-12)26-10-25-17)21-9-16(23)13-3-4-15(22)14(8-13)19(20)24/h2-5,7-8,11,16,21-23H,6,9-10H2,1H3,(H2,20,24)/t11-,16-/m1/s1
AuxInfo	1/1/N:15,1,2,4,3,16,6,5,17,14,19,9,8,7,12,18,10,11,13,20,21,25,26,22,23,24/F:m/rA:48cCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s5;s2d5;s1d6;s3;s6d10;s4d7;s7;;;s9;;s8s17;s15s16;s13;s17s19;d13;s10s14;s11s14;s12;s18;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s19;s20;s20;s21;s25;s26;/rC:;-5.7281,-2.0153,0;.868,.5079,0;-6.7333,-2.0167,0;-5.7306,-.2803,0;.868,-1.5037,0;-6.7358,-.2817,0;-5.2319,-1.1471,0;0,-1.0058,0;1.736,0,0;1.736,-1.0071,0;-7.2423,-1.1499,0;-7.2344,.5851,0;3.2858,-.5036,0;-1.2294,-2.8736,0;-.8653,-1.507,0;-3.2319,-1.1443,0;-4.2319,-1.1457,0;-1.7306,-2.0082,0;-6.7331,1.4503,0;-2.2319,-1.1429,0;-8.2344,.5866,0;2.6938,.311,0;2.6938,-1.3184,0;-8.2423,-1.1513,0;-4.2333,-.1457,0;-.4337,.2487,0;-5.4769,-2.4476,0;.868,1.0079,0;-6.9815,-2.4508,0;-5.4806,.1527,0;.8677,-2.0037,0;3.6573,-.169,0;3.6574,-.8382,0;-.7968,-2.6229,0;-1.6621,-3.1242,0;-.9788,-3.3062,0;-.6147,-1.9397,0;-1.1159,-1.0744,0;-3.2312,-1.6443,0;-3.2326,-.6443,0;-4.2312,-1.6457,0;-2.1633,-2.2588,0;-6.2331,1.4496,0;-6.9824,1.8837,0;-1.9825,-.7095,0;-8.4916,-1.5847,0;-3.8006,.1049,0;
Duplicates	CHEMBL112157_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112157_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112157_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112157_s0_p0.sdf