CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106059_s0_p7 (6355)

Formula C₂₇H₃₄N₃O₈

MW 528.58

InChIKey BRJFTQQLNZMLLD-PVRNMRRINA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 72

Number_Heavy_Atoms 38

Number_Rings 2

Number_Bonds 73

Rotat_Bonds 16

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 11

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 2.6

logP 3.6006

PSA 160.48

MR 140.292

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -163.05178

PM7_Total_Energy_ev -6690.38511

PM7_Electronic_Energy_ev -69019.2524

PM7_Dipole_Debye 8.13737

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.592

PM7_LUMO_Energy_ev -3.946

PM7_COSMO_Area_square_ang 469.18

PM7_COSMO_Volue_cubic_ang 645.51

PM7_Electron_Affinity_ev 3.946

PM7_Ionization_Energy_ev 11.592

PM7_Energy_Gap_ev 7.646

PM7_Global_Hardness_ev 3.823

PM7_Global_Softness_ev 0.26157467957101754

PM7_Chemical_Potential_ev -7.769

PM7_Electronigativity_ev 7.769

PM7_Back_Donation_Energy_ev -0.95575

PM7_Electrophilicity_ev 7.893978681663615

OPENEYE_Name [amino-[4-[[2-[3,4-bis(2-isopropoxy-2-oxo-ethoxy)phenyl]-2-oxo-ethyl]-methyl-carbamoyl]phenyl]methylene]ammonium

SMILES c1cc(ccc1C(=[NH2+])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(=[NH2])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)/p+1/fC27H34N3O8/h28-29H2/q+1

InChI_3D 1S/C27H34N3O8/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,13-15,28-29H2,1-5H3

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:m/rA:72nCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;s1d2;s3d4;s5d7;s6;s7d11;s10;s8;s9;;;;;;;;s13;s16;s17;s18s19;s20s21;d14;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;s28;/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,-1.75,0;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,-2.25,0;.866,-2.25,0;-.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,-2.75,0;1.299,-2,0;.866,-2.75,0;-1.299,-2,0;

Duplicates CHEMBL106059_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106059_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106059_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106059_s0_p7.sdf

Formula	C₂₇H₃₄N₃O₈
MW	528.58
InChIKey	BRJFTQQLNZMLLD-PVRNMRRINA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	72
Number_Heavy_Atoms	38
Number_Rings	2
Number_Bonds	73
Rotat_Bonds	16
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	11
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	2.6
logP	3.6006
PSA	160.48
MR	140.292
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-163.05178
PM7_Total_Energy_ev	-6690.38511
PM7_Electronic_Energy_ev	-69019.2524
PM7_Dipole_Debye	8.13737
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.592
PM7_LUMO_Energy_ev	-3.946
PM7_COSMO_Area_square_ang	469.18
PM7_COSMO_Volue_cubic_ang	645.51
PM7_Electron_Affinity_ev	3.946
PM7_Ionization_Energy_ev	11.592
PM7_Energy_Gap_ev	7.646
PM7_Global_Hardness_ev	3.823
PM7_Global_Softness_ev	0.26157467957101754
PM7_Chemical_Potential_ev	-7.769
PM7_Electronigativity_ev	7.769
PM7_Back_Donation_Energy_ev	-0.95575
PM7_Electrophilicity_ev	7.893978681663615
OPENEYE_Name	[amino-[4-[[2-[3,4-bis(2-isopropoxy-2-oxo-ethoxy)phenyl]-2-oxo-ethyl]-methyl-carbamoyl]phenyl]methylene]ammonium
SMILES	c1cc(ccc1C(=[NH2+])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(=[NH2])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)/p+1/fC27H34N3O8/h28-29H2/q+1
InChI_3D	1S/C27H34N3O8/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,13-15,28-29H2,1-5H3
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:m/rA:72nCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;s1d2;s3d4;s5d7;s6;s7d11;s10;s8;s9;;;;;;;;s13;s16;s17;s18s19;s20s21;d14;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;s28;/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,-1.75,0;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,-2.25,0;.866,-2.25,0;-.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,-2.75,0;1.299,-2,0;.866,-2.75,0;-1.299,-2,0;
Duplicates	CHEMBL106059_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106059_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106059_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106059_s0_p7.sdf