CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110856_s0_p0 (11755)

Formula C₂₉H₃₃N₅O₆

MW 547.61

InChIKey JJSWNIYEEDMYNQ-UWUUZOGGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 40

Number_Rings 5

Number_Bonds 77

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 11

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 0.36

logP 3.0853

PSA 142.4

MR 159.66

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -113.1883

PM7_Total_Energy_ev -6708.02711

PM7_Electronic_Energy_ev -59065.0031

PM7_Dipole_Debye 5.87672

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.636

PM7_LUMO_Energy_ev -1.317

PM7_COSMO_Area_square_ang 566.44

PM7_COSMO_Volue_cubic_ang 638.05

PM7_Electron_Affinity_ev 1.317

PM7_Ionization_Energy_ev 8.636

PM7_Energy_Gap_ev 7.319

PM7_Global_Hardness_ev 3.6595

PM7_Global_Softness_ev 0.27326137450471377

PM7_Chemical_Potential_ev -4.9765

PM7_Electronigativity_ev 4.9765

PM7_Back_Donation_Energy_ev -0.914875

PM7_Electrophilicity_ev 3.3837344241016534

OPENEYE_Name 2-[4-[2-[4-[2-oxo-2-(1-piperidyl)ethoxy]phenoxy]acetyl]piperazine-1-carbonyl]benzofuran-5-carboxamidine

SMILES c1cc2c(cc1C(=N)N)cc(o2)C(=O)N3CCN(CC3)C(=O)COc4ccc(cc4)OCC(=O)N5CCCCC5

Canonical_SMILES O=C(N1CCN(CC1)C(=O)c1cc2c(o1)ccc(c2)C(=N)N)COc1ccc(cc1)OCC(=O)N1CCCCC1

InChI 1/C29H33N5O6/c30-28(31)20-4-9-24-21(16-20)17-25(40-24)29(37)34-14-12-33(13-15-34)27(36)19-39-23-7-5-22(6-8-23)38-18-26(35)32-10-2-1-3-11-32/h4-9,16-17H,1-3,10-15,18-19H2,(H3,30,31)/f/h30H,31H2

InChI_3D 1S/C29H33N5O6/c30-28(31)20-4-9-24-21(16-20)17-25(40-24)29(37)34-14-12-33(13-15-34)27(36)19-39-23-7-5-22(6-8-23)38-18-26(35)32-10-2-1-3-11-32/h4-9,16-17H,1-3,10-15,18-19H2,(H3,30,31)

AuxInfo 1/1/N:19,20,21,1,3,4,5,6,2,22,23,26,27,24,25,7,8,28,29,10,9,12,13,11,14,17,18,15,16,30,34,32,33,31,36,37,35,39,40,38/E:(2,3)(5,6)(7,8)(10,11)(12,13)(14,15)(30,31)/F:m/E:(2,3)(5,6)(7,8)(10,11)(12,13)(14,15)/rA:73nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;;s7s8;s1d7;s2d9;s3d4;s5d6;d8;s10;s14;;;;s19;s19;s20;s21;;;s24;s25;s17;s18;w15;s16s24s25;s17s22s23;s18s26s27;s15;d16;d17;d18;s11s14;s12s28;s13s29;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s34;s34;/rC:10.9006,8.7221,0;10.4029,7.8482,0;3.4627,4.0129,0;2.5952,2.5104,0;4.3332,3.5103,0;3.4657,2.0078,0;9.3972,9.5903,0;7.9086,8.517,0;8.8937,8.7263,0;10.3978,9.5932,0;9.3972,7.8542,0;2.5981,3.5104,0;4.3391,2.5052,0;7.8032,7.5154,0;10.8966,10.4599,0;6.9372,7.0154,0;0,3.0104,0;6.9372,3.0052,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;7.8046,5.5178,0;6.0698,5.5178,0;7.8046,4.5127,0;6.0698,4.5127,0;.866,3.5104,0;6.0712,2.5052,0;11.8966,10.4613,0;6.9372,6.0154,0;0,2.0104,0;6.9372,4.0052,0;10.3954,11.3252,0;6.0712,7.5154,0;-.866,3.5104,0;7.8032,2.5052,0;8.7232,7.1059,0;1.7321,4.0104,0;5.2052,2.0052,0;11.4006,8.7235,0;10.6529,7.4151,0;3.4619,4.5129,0;2.1618,2.261,0;4.7655,3.7616,0;3.4642,1.5078,0;9.1474,10.0235,0;7.537,8.8516,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;7.9748,5.988,0;8.2971,5.4314,0;5.5773,5.4314,0;5.8997,5.988,0;8.2968,4.6005,0;7.9774,4.0435,0;5.897,4.0435,0;5.5776,4.6005,0;.616,3.9434,0;1.116,3.0774,0;6.3212,2.0722,0;5.8212,2.9382,0;12.146,10.8946,0;9.8954,11.3245,0;10.6448,11.7586,0;

Duplicates CHEMBL110856_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110856_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110856_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110856_s0_p0.sdf

Formula	C₂₉H₃₃N₅O₆
MW	547.61
InChIKey	JJSWNIYEEDMYNQ-UWUUZOGGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	40
Number_Rings	5
Number_Bonds	77
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	11
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	0.36
logP	3.0853
PSA	142.4
MR	159.66
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-113.1883
PM7_Total_Energy_ev	-6708.02711
PM7_Electronic_Energy_ev	-59065.0031
PM7_Dipole_Debye	5.87672
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.636
PM7_LUMO_Energy_ev	-1.317
PM7_COSMO_Area_square_ang	566.44
PM7_COSMO_Volue_cubic_ang	638.05
PM7_Electron_Affinity_ev	1.317
PM7_Ionization_Energy_ev	8.636
PM7_Energy_Gap_ev	7.319
PM7_Global_Hardness_ev	3.6595
PM7_Global_Softness_ev	0.27326137450471377
PM7_Chemical_Potential_ev	-4.9765
PM7_Electronigativity_ev	4.9765
PM7_Back_Donation_Energy_ev	-0.914875
PM7_Electrophilicity_ev	3.3837344241016534
OPENEYE_Name	2-[4-[2-[4-[2-oxo-2-(1-piperidyl)ethoxy]phenoxy]acetyl]piperazine-1-carbonyl]benzofuran-5-carboxamidine
SMILES	c1cc2c(cc1C(=N)N)cc(o2)C(=O)N3CCN(CC3)C(=O)COc4ccc(cc4)OCC(=O)N5CCCCC5
Canonical_SMILES	O=C(N1CCN(CC1)C(=O)c1cc2c(o1)ccc(c2)C(=N)N)COc1ccc(cc1)OCC(=O)N1CCCCC1
InChI	1/C29H33N5O6/c30-28(31)20-4-9-24-21(16-20)17-25(40-24)29(37)34-14-12-33(13-15-34)27(36)19-39-23-7-5-22(6-8-23)38-18-26(35)32-10-2-1-3-11-32/h4-9,16-17H,1-3,10-15,18-19H2,(H3,30,31)/f/h30H,31H2
InChI_3D	1S/C29H33N5O6/c30-28(31)20-4-9-24-21(16-20)17-25(40-24)29(37)34-14-12-33(13-15-34)27(36)19-39-23-7-5-22(6-8-23)38-18-26(35)32-10-2-1-3-11-32/h4-9,16-17H,1-3,10-15,18-19H2,(H3,30,31)
AuxInfo	1/1/N:19,20,21,1,3,4,5,6,2,22,23,26,27,24,25,7,8,28,29,10,9,12,13,11,14,17,18,15,16,30,34,32,33,31,36,37,35,39,40,38/E:(2,3)(5,6)(7,8)(10,11)(12,13)(14,15)(30,31)/F:m/E:(2,3)(5,6)(7,8)(10,11)(12,13)(14,15)/rA:73nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;;s7s8;s1d7;s2d9;s3d4;s5d6;d8;s10;s14;;;;s19;s19;s20;s21;;;s24;s25;s17;s18;w15;s16s24s25;s17s22s23;s18s26s27;s15;d16;d17;d18;s11s14;s12s28;s13s29;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s34;s34;/rC:10.9006,8.7221,0;10.4029,7.8482,0;3.4627,4.0129,0;2.5952,2.5104,0;4.3332,3.5103,0;3.4657,2.0078,0;9.3972,9.5903,0;7.9086,8.517,0;8.8937,8.7263,0;10.3978,9.5932,0;9.3972,7.8542,0;2.5981,3.5104,0;4.3391,2.5052,0;7.8032,7.5154,0;10.8966,10.4599,0;6.9372,7.0154,0;0,3.0104,0;6.9372,3.0052,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;7.8046,5.5178,0;6.0698,5.5178,0;7.8046,4.5127,0;6.0698,4.5127,0;.866,3.5104,0;6.0712,2.5052,0;11.8966,10.4613,0;6.9372,6.0154,0;0,2.0104,0;6.9372,4.0052,0;10.3954,11.3252,0;6.0712,7.5154,0;-.866,3.5104,0;7.8032,2.5052,0;8.7232,7.1059,0;1.7321,4.0104,0;5.2052,2.0052,0;11.4006,8.7235,0;10.6529,7.4151,0;3.4619,4.5129,0;2.1618,2.261,0;4.7655,3.7616,0;3.4642,1.5078,0;9.1474,10.0235,0;7.537,8.8516,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;7.9748,5.988,0;8.2971,5.4314,0;5.5773,5.4314,0;5.8997,5.988,0;8.2968,4.6005,0;7.9774,4.0435,0;5.897,4.0435,0;5.5776,4.6005,0;.616,3.9434,0;1.116,3.0774,0;6.3212,2.0722,0;5.8212,2.9382,0;12.146,10.8946,0;9.8954,11.3245,0;10.6448,11.7586,0;
Duplicates	CHEMBL110856_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110856_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110856_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110856_s0_p0.sdf