CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100270 (293)

Formula C₁₉H₂₇N₃O₅

MW 377.44

InChIKey AXMYGQXGTRHHES-YVLNATIJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 27

Number_Rings 2

Number_Bonds 55

Rotat_Bonds 10

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.69

logP 2.3334

PSA 121.96

MR 103.433

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -229.0482

PM7_Total_Energy_ev -4735.25379

PM7_Electronic_Energy_ev -41291.74927

PM7_Dipole_Debye 7.24495

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.108

PM7_LUMO_Energy_ev 0.001

PM7_COSMO_Area_square_ang 363.42

PM7_COSMO_Volue_cubic_ang 469.66

PM7_Electron_Affinity_ev -0.001

PM7_Ionization_Energy_ev 9.108

PM7_Energy_Gap_ev 9.109

PM7_Global_Hardness_ev 4.5545

PM7_Global_Softness_ev 0.2195630694917115

PM7_Chemical_Potential_ev -4.5535

PM7_Electronigativity_ev 4.5535

PM7_Back_Donation_Energy_ev -1.138625

PM7_Electrophilicity_ev 2.2762501097815346

OPENEYE_Name ~{tert}-butyl (2~{S})-2-[[(1~{S})-2-amino-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]carbamoyl]pyrrolidine-1-carboxylate

SMILES c1cc(ccc1CC(C(=O)N)NC(=O)C2CCCN2C(=O)OC(C)(C)C)O

Canonical_SMILES NC(=O)[C@H](Cc1ccc(cc1)O)NC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C

InChI 1/C19H27N3O5/c1-19(2,3)27-18(26)22-10-4-5-15(22)17(25)21-14(16(20)24)11-12-6-8-13(23)9-7-12/h6-9,14-15,23H,4-5,10-11H2,1-3H3,(H2,20,24)(H,21,25)/f/h21H,20H2

InChI_3D 1S/C19H27N3O5/c1-19(2,3)27-18(26)22-10-4-5-15(22)17(25)21-14(16(20)24)11-12-6-8-13(23)9-7-12/h6-9,14-15,23H,4-5,10-11H2,1-3H3,(H2,20,24)(H,21,25)/t14-,15-/m0/s1

AuxInfo 1/1/N:14,15,16,10,11,1,2,3,4,12,17,5,6,18,13,8,7,9,19,21,22,20,26,24,23,25,27/E:(1,2,3)(6,7)(8,9)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;s10;s10;s7s11;;;;s5;s8s17;s14s15s16;s9s12s13;s8;s7s18;d7;d8;d9;s6;s9s19;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s21;s21;s22;s26;/rC:5.3115,-.7816,0;3.808,-1.6475,0;5.8132,-1.6527,0;4.3097,-2.5186,0;4.3115,-.7834,0;5.3148,-2.5256,0;1.8142,1.8173,0;4.1799,1.4487,0;.4981,3.2926,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;1.3603,5.7939,0;.3619,4.7924,0;2.3619,4.7954,0;3.8124,.0831,0;3.3133,.9497,0;1.3619,4.7939,0;.5008,1.5426,0;4.1809,2.4487,0;2.8142,1.8162,0;1.3151,2.6838,0;5.0453,.9478,0;-.3687,3.7913,0;5.8139,-3.3921,0;1.3634,3.7939,0;5.5613,-.3485,0;3.308,-1.6462,0;6.3132,-1.6517,0;4.0579,-2.9506,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;1.8603,5.7947,0;.8603,5.7932,0;1.3596,6.2939,0;.3611,5.2924,0;.3626,4.2924,0;-.1381,4.7916,0;2.3626,4.2954,0;2.3611,5.2954,0;2.8619,4.7962,0;3.3791,-.1664,0;4.2457,.3327,0;2.88,.7001,0;3.7482,2.6992,0;4.6142,2.6983,0;3.0647,2.249,0;6.3139,-3.3927,0;

Duplicates CHEMBL100270;CHEMBL329709

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100270.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100270.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100270.sdf

Formula	C₁₉H₂₇N₃O₅
MW	377.44
InChIKey	AXMYGQXGTRHHES-YVLNATIJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	27
Number_Rings	2
Number_Bonds	55
Rotat_Bonds	10
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.69
logP	2.3334
PSA	121.96
MR	103.433
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-229.0482
PM7_Total_Energy_ev	-4735.25379
PM7_Electronic_Energy_ev	-41291.74927
PM7_Dipole_Debye	7.24495
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.108
PM7_LUMO_Energy_ev	0.001
PM7_COSMO_Area_square_ang	363.42
PM7_COSMO_Volue_cubic_ang	469.66
PM7_Electron_Affinity_ev	-0.001
PM7_Ionization_Energy_ev	9.108
PM7_Energy_Gap_ev	9.109
PM7_Global_Hardness_ev	4.5545
PM7_Global_Softness_ev	0.2195630694917115
PM7_Chemical_Potential_ev	-4.5535
PM7_Electronigativity_ev	4.5535
PM7_Back_Donation_Energy_ev	-1.138625
PM7_Electrophilicity_ev	2.2762501097815346
OPENEYE_Name	~{tert}-butyl (2~{S})-2-[[(1~{S})-2-amino-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]carbamoyl]pyrrolidine-1-carboxylate
SMILES	c1cc(ccc1CC(C(=O)N)NC(=O)C2CCCN2C(=O)OC(C)(C)C)O
Canonical_SMILES	NC(=O)[C@H](Cc1ccc(cc1)O)NC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C
InChI	1/C19H27N3O5/c1-19(2,3)27-18(26)22-10-4-5-15(22)17(25)21-14(16(20)24)11-12-6-8-13(23)9-7-12/h6-9,14-15,23H,4-5,10-11H2,1-3H3,(H2,20,24)(H,21,25)/f/h21H,20H2
InChI_3D	1S/C19H27N3O5/c1-19(2,3)27-18(26)22-10-4-5-15(22)17(25)21-14(16(20)24)11-12-6-8-13(23)9-7-12/h6-9,14-15,23H,4-5,10-11H2,1-3H3,(H2,20,24)(H,21,25)/t14-,15-/m0/s1
AuxInfo	1/1/N:14,15,16,10,11,1,2,3,4,12,17,5,6,18,13,8,7,9,19,21,22,20,26,24,23,25,27/E:(1,2,3)(6,7)(8,9)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;s10;s10;s7s11;;;;s5;s8s17;s14s15s16;s9s12s13;s8;s7s18;d7;d8;d9;s6;s9s19;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s21;s21;s22;s26;/rC:5.3115,-.7816,0;3.808,-1.6475,0;5.8132,-1.6527,0;4.3097,-2.5186,0;4.3115,-.7834,0;5.3148,-2.5256,0;1.8142,1.8173,0;4.1799,1.4487,0;.4981,3.2926,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;1.3603,5.7939,0;.3619,4.7924,0;2.3619,4.7954,0;3.8124,.0831,0;3.3133,.9497,0;1.3619,4.7939,0;.5008,1.5426,0;4.1809,2.4487,0;2.8142,1.8162,0;1.3151,2.6838,0;5.0453,.9478,0;-.3687,3.7913,0;5.8139,-3.3921,0;1.3634,3.7939,0;5.5613,-.3485,0;3.308,-1.6462,0;6.3132,-1.6517,0;4.0579,-2.9506,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;1.8603,5.7947,0;.8603,5.7932,0;1.3596,6.2939,0;.3611,5.2924,0;.3626,4.2924,0;-.1381,4.7916,0;2.3626,4.2954,0;2.3611,5.2954,0;2.8619,4.7962,0;3.3791,-.1664,0;4.2457,.3327,0;2.88,.7001,0;3.7482,2.6992,0;4.6142,2.6983,0;3.0647,2.249,0;6.3139,-3.3927,0;
Duplicates	CHEMBL100270;CHEMBL329709
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100270.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100270.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100270.sdf