CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112157_s0_p7 (13306)

Formula C₁₉H₂₃N₂O₅

MW 359.4

InChIKey FBSRXILMCLGDQE-ULDONNQPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 49

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 7

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.47

logP 1.1481

PSA 118.62

MR 96.5251

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -16.56617

PM7_Total_Energy_ev -4486.42735

PM7_Electronic_Energy_ev -34017.09349

PM7_Dipole_Debye 12.27785

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.183

PM7_LUMO_Energy_ev -3.603

PM7_COSMO_Area_square_ang 378.16

PM7_COSMO_Volue_cubic_ang 422.42

PM7_Electron_Affinity_ev 3.603

PM7_Ionization_Energy_ev 11.183

PM7_Energy_Gap_ev 7.58

PM7_Global_Hardness_ev 3.79

PM7_Global_Softness_ev 0.2638522427440633

PM7_Chemical_Potential_ev -7.393

PM7_Electronigativity_ev 7.393

PM7_Back_Donation_Energy_ev -0.9475

PM7_Electrophilicity_ev 7.210613324538259

OPENEYE_Name [(1~{R})-2-(1,3-benzodioxol-5-yl)-1-methyl-ethyl]-[(2~{S})-2-(3-carbamoyl-4-hydroxy-phenyl)-2-hydroxy-ethyl]ammonium

SMILES c1cc2c(cc1CC(C)[NH2+]CC(c3ccc(c(c3)C(=O)N)O)O)OCO2

Canonical_SMILES C[C@H](Cc1ccc2c(c1)OCO2)[NH2+]C[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)/p+1/fC19H23N2O5/h21H,20H2/q+1

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)/p+1/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:49cCCCCCCCCCCCCCCCCCCCNN+OOOOOHHHHHHHHHHHHHHHHHHHHHHH/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;s21;/rC:;-4.7355,1.4488,0;.868,.5079,0;-5.2393,2.3186,0;-3.2342,2.3184,0;.868,-1.5037,0;-3.738,3.1882,0;-3.7355,1.4531,0;0,-1.0058,0;1.736,0,0;1.736,-1.0071,0;-4.7431,3.1927,0;-3.2367,4.0534,0;3.2858,-.5036,0;-1.2294,-2.8736,0;-.8653,-1.507,0;-2.7331,-.2776,0;-3.2343,.5877,0;-1.7306,-2.0082,0;-2.2367,4.0519,0;-2.2319,-1.1429,0;-3.7353,4.9202,0;2.6938,.311,0;2.6938,-1.3184,0;-5.2444,4.058,0;-2.369,1.089,0;-.4337,.2487,0;-4.9843,1.015,0;.868,1.0079,0;-5.7393,2.3164,0;-2.7342,2.3183,0;.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;-2.3004,-.027,0;-3.1657,-.5282,0;-3.6669,.3371,0;-2.1633,-2.2588,0;-1.9873,3.6185,0;-1.986,4.4845,0;-1.7992,-.8923,0;-5.7444,4.0573,0;-1.9356,.8396,0;-2.6645,-1.3935,0;

Duplicates CHEMBL112157_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112157_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112157_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112157_s0_p7.sdf

Formula	C₁₉H₂₃N₂O₅
MW	359.4
InChIKey	FBSRXILMCLGDQE-ULDONNQPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	49
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	7
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.47
logP	1.1481
PSA	118.62
MR	96.5251
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-16.56617
PM7_Total_Energy_ev	-4486.42735
PM7_Electronic_Energy_ev	-34017.09349
PM7_Dipole_Debye	12.27785
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.183
PM7_LUMO_Energy_ev	-3.603
PM7_COSMO_Area_square_ang	378.16
PM7_COSMO_Volue_cubic_ang	422.42
PM7_Electron_Affinity_ev	3.603
PM7_Ionization_Energy_ev	11.183
PM7_Energy_Gap_ev	7.58
PM7_Global_Hardness_ev	3.79
PM7_Global_Softness_ev	0.2638522427440633
PM7_Chemical_Potential_ev	-7.393
PM7_Electronigativity_ev	7.393
PM7_Back_Donation_Energy_ev	-0.9475
PM7_Electrophilicity_ev	7.210613324538259
OPENEYE_Name	[(1~{R})-2-(1,3-benzodioxol-5-yl)-1-methyl-ethyl]-[(2~{S})-2-(3-carbamoyl-4-hydroxy-phenyl)-2-hydroxy-ethyl]ammonium
SMILES	c1cc2c(cc1CC(C)[NH2+]CC(c3ccc(c(c3)C(=O)N)O)O)OCO2
Canonical_SMILES	C[C@H](Cc1ccc2c(c1)OCO2)[NH2+]C[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)/p+1/fC19H23N2O5/h21H,20H2/q+1
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)/p+1/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:49cCCCCCCCCCCCCCCCCCCCNN+OOOOOHHHHHHHHHHHHHHHHHHHHHHH/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;s21;/rC:;-4.7355,1.4488,0;.868,.5079,0;-5.2393,2.3186,0;-3.2342,2.3184,0;.868,-1.5037,0;-3.738,3.1882,0;-3.7355,1.4531,0;0,-1.0058,0;1.736,0,0;1.736,-1.0071,0;-4.7431,3.1927,0;-3.2367,4.0534,0;3.2858,-.5036,0;-1.2294,-2.8736,0;-.8653,-1.507,0;-2.7331,-.2776,0;-3.2343,.5877,0;-1.7306,-2.0082,0;-2.2367,4.0519,0;-2.2319,-1.1429,0;-3.7353,4.9202,0;2.6938,.311,0;2.6938,-1.3184,0;-5.2444,4.058,0;-2.369,1.089,0;-.4337,.2487,0;-4.9843,1.015,0;.868,1.0079,0;-5.7393,2.3164,0;-2.7342,2.3183,0;.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;-2.3004,-.027,0;-3.1657,-.5282,0;-3.6669,.3371,0;-2.1633,-2.2588,0;-1.9873,3.6185,0;-1.986,4.4845,0;-1.7992,-.8923,0;-5.7444,4.0573,0;-1.9356,.8396,0;-2.6645,-1.3935,0;
Duplicates	CHEMBL112157_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112157_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112157_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112157_s0_p7.sdf