CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106059_s0_p0 (6354)

Formula C₂₇H₃₃N₃O₈

MW 527.57

InChIKey BRJFTQQLNZMLLD-MHZNMDLVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 38

Number_Rings 2

Number_Bonds 72

Rotat_Bonds 16

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 11

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 2.6

logP 3.3864

PSA 158.31

MR 139.329

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -276.20737

PM7_Total_Energy_ev -6682.08934

PM7_Electronic_Energy_ev -68718.57007

PM7_Dipole_Debye 8.02386

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.976

PM7_LUMO_Energy_ev -1.053

PM7_COSMO_Area_square_ang 465.92

PM7_COSMO_Volue_cubic_ang 646.76

PM7_Electron_Affinity_ev 1.053

PM7_Ionization_Energy_ev 8.976

PM7_Energy_Gap_ev 7.923

PM7_Global_Hardness_ev 3.9615

PM7_Global_Softness_ev 0.25242963523917705

PM7_Chemical_Potential_ev -5.0145

PM7_Electronigativity_ev 5.0145

PM7_Back_Donation_Energy_ev -0.990375

PM7_Electrophilicity_ev 3.1736981257099584

OPENEYE_Name isopropyl 2-[4-[2-[(4-carbamimidoylbenzoyl)-methyl-amino]acetyl]-2-(2-isopropoxy-2-oxo-ethoxy)phenoxy]acetate

SMILES c1cc(ccc1C(=N)N)C(=O)N(C)CC(=O)c2ccc(c(c2)OCC(=O)OC(C)C)OCC(=O)OC(C)C

Canonical_SMILES CC(OC(=O)COc1cc(ccc1OCC(=O)OC(C)C)C(=O)CN(C(=O)c1ccc(cc1)C(=N)N)C)C

InChI 1/C27H33N3O8/c1-16(2)37-24(32)14-35-22-11-10-20(12-23(22)36-15-25(33)38-17(3)4)21(31)13-30(5)27(34)19-8-6-18(7-9-19)26(28)29/h6-12,16-17H,13-15H2,1-5H3,(H3,28,29)/f/h28H,29H2

InChI_3D 1S/C27H33N3O8/c1-16(2)37-24(32)14-35-22-11-10-20(12-23(22)36-15-25(33)38-17(3)4)21(31)13-30(5)27(34)19-8-6-18(7-9-19)26(28)29/h6-12,16-17H,13-15H2,1-5H3,(H3,28,29)

AuxInfo 1/1/N:18,19,20,21,22,1,2,3,4,5,6,7,23,24,25,26,27,8,9,10,13,11,12,16,17,14,15,28,29,30,31,33,34,32,35,36,37,38/E:(1,2)(3,4)(6,7)(8,9)(28,29)/F:m/E:(1,2)(3,4)(6,7)(8,9)/rA:71nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;s1d2;s3d4;s5d7;s6;s7d11;s10;s8;s9;;;;;;;;s13;s16;s17;s18s19;s20s21;w14;s14;s15s22s23;d13;d15;d16;d17;s11s24;s12s25;s16s26;s17s27;s1;s2;s3;s4;s5;s6;s7;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s29;s29;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8668,5.5116,0;1.735,6.0079,0;.0015,7.0156,0;;0,2.0104,0;0,6.0104,0;1.7365,7.0131,0;.8697,7.522,0;-.866,5.5104,0;0,-1,0;0,3.0104,0;4.3323,6.5017,0;2.6046,9.5195,0;5.5605,5.6302,0;6.5681,7.3578,0;3.9716,10.1515,0;2.9741,11.885,0;-1.7321,3.0104,0;-.866,4.5104,0;3.4685,7.0055,0;1.7379,9.0208,0;6.0643,6.494,0;3.4728,11.0183,0;-.866,-1.5,0;.866,-1.5,0;-.866,3.5104,0;-1.7321,6.0104,0;.866,3.5104,0;4.3279,5.5017,0;3.4699,9.0183,0;2.6047,7.5093,0;.8711,8.522,0;5.2005,6.9978,0;2.6061,10.5195,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.8661,5.0116,0;2.1673,5.7566,0;-.4319,7.265,0;5.9924,5.3783,0;5.1286,5.8821,0;5.3086,5.1983,0;6.1362,7.6097,0;7.0001,7.1059,0;6.8201,7.7898,0;4.405,10.4009,0;3.5382,9.9021,0;4.221,9.7181,0;2.5407,11.6356,0;3.4075,12.1344,0;2.7247,12.3184,0;-1.4821,2.5774,0;-1.9821,3.4434,0;-2.1651,2.7604,0;-.366,4.5104,0;-1.366,4.5104,0;3.7204,7.4374,0;3.2166,6.5736,0;1.4885,9.4542,0;1.9873,8.5874,0;6.4962,6.2421,0;3.9062,11.2676,0;-.866,-2,0;1.299,-1.25,0;.866,-2,0;

Duplicates CHEMBL106059_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106059_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106059_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106059_s0_p0.sdf

Formula	C₂₇H₃₃N₃O₈
MW	527.57
InChIKey	BRJFTQQLNZMLLD-MHZNMDLVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	38
Number_Rings	2
Number_Bonds	72
Rotat_Bonds	16
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	11
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	2.6
logP	3.3864
PSA	158.31
MR	139.329
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-276.20737
PM7_Total_Energy_ev	-6682.08934
PM7_Electronic_Energy_ev	-68718.57007
PM7_Dipole_Debye	8.02386
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.976
PM7_LUMO_Energy_ev	-1.053
PM7_COSMO_Area_square_ang	465.92
PM7_COSMO_Volue_cubic_ang	646.76
PM7_Electron_Affinity_ev	1.053
PM7_Ionization_Energy_ev	8.976
PM7_Energy_Gap_ev	7.923
PM7_Global_Hardness_ev	3.9615
PM7_Global_Softness_ev	0.25242963523917705
PM7_Chemical_Potential_ev	-5.0145
PM7_Electronigativity_ev	5.0145
PM7_Back_Donation_Energy_ev	-0.990375
PM7_Electrophilicity_ev	3.1736981257099584
OPENEYE_Name	isopropyl 2-[4-[2-[(4-carbamimidoylbenzoyl)-methyl-amino]acetyl]-2-(2-isopropoxy-2-oxo-ethoxy)phenoxy]acetate
SMILES	c1cc(ccc1C(=N)N)C(=O)N(C)CC(=O)c2ccc(c(c2)OCC(=O)OC(C)C)OCC(=O)OC(C)C
Canonical_SMILES	CC(OC(=O)COc1cc(ccc1OCC(=O)OC(C)C)C(=O)CN(C(=O)c1ccc(cc1)C(=N)N)C)C
InChI	1/C27H33N3O8/c1-16(2)37-24(32)14-35-22-11-10-20(12-23(22)36-15-25(33)38-17(3)4)21(31)13-30(5)27(34)19-8-6-18(7-9-19)26(28)29/h6-12,16-17H,13-15H2,1-5H3,(H3,28,29)/f/h28H,29H2
InChI_3D	1S/C27H33N3O8/c1-16(2)37-24(32)14-35-22-11-10-20(12-23(22)36-15-25(33)38-17(3)4)21(31)13-30(5)27(34)19-8-6-18(7-9-19)26(28)29/h6-12,16-17H,13-15H2,1-5H3,(H3,28,29)
AuxInfo	1/1/N:18,19,20,21,22,1,2,3,4,5,6,7,23,24,25,26,27,8,9,10,13,11,12,16,17,14,15,28,29,30,31,33,34,32,35,36,37,38/E:(1,2)(3,4)(6,7)(8,9)(28,29)/F:m/E:(1,2)(3,4)(6,7)(8,9)/rA:71nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;s1d2;s3d4;s5d7;s6;s7d11;s10;s8;s9;;;;;;;;s13;s16;s17;s18s19;s20s21;w14;s14;s15s22s23;d13;d15;d16;d17;s11s24;s12s25;s16s26;s17s27;s1;s2;s3;s4;s5;s6;s7;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s29;s29;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8668,5.5116,0;1.735,6.0079,0;.0015,7.0156,0;;0,2.0104,0;0,6.0104,0;1.7365,7.0131,0;.8697,7.522,0;-.866,5.5104,0;0,-1,0;0,3.0104,0;4.3323,6.5017,0;2.6046,9.5195,0;5.5605,5.6302,0;6.5681,7.3578,0;3.9716,10.1515,0;2.9741,11.885,0;-1.7321,3.0104,0;-.866,4.5104,0;3.4685,7.0055,0;1.7379,9.0208,0;6.0643,6.494,0;3.4728,11.0183,0;-.866,-1.5,0;.866,-1.5,0;-.866,3.5104,0;-1.7321,6.0104,0;.866,3.5104,0;4.3279,5.5017,0;3.4699,9.0183,0;2.6047,7.5093,0;.8711,8.522,0;5.2005,6.9978,0;2.6061,10.5195,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.8661,5.0116,0;2.1673,5.7566,0;-.4319,7.265,0;5.9924,5.3783,0;5.1286,5.8821,0;5.3086,5.1983,0;6.1362,7.6097,0;7.0001,7.1059,0;6.8201,7.7898,0;4.405,10.4009,0;3.5382,9.9021,0;4.221,9.7181,0;2.5407,11.6356,0;3.4075,12.1344,0;2.7247,12.3184,0;-1.4821,2.5774,0;-1.9821,3.4434,0;-2.1651,2.7604,0;-.366,4.5104,0;-1.366,4.5104,0;3.7204,7.4374,0;3.2166,6.5736,0;1.4885,9.4542,0;1.9873,8.5874,0;6.4962,6.2421,0;3.9062,11.2676,0;-.866,-2,0;1.299,-1.25,0;.866,-2,0;
Duplicates	CHEMBL106059_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106059_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106059_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106059_s0_p0.sdf