CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189557_p7 (2531648)

Formula C₂₉H₃₅N₄O₃

MW 487.62

InChIKey ZIIBOHIVIFEGAI-VMGPMYDQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 71

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 75

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.61

logP 4.7107

PSA 91.04

MR 151.231

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 74.59722

PM7_Total_Energy_ev -5659.32201

PM7_Electronic_Energy_ev -54393.71014

PM7_Dipole_Debye 35.7603

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.352

PM7_LUMO_Energy_ev -3.835

PM7_COSMO_Area_square_ang 514.51

PM7_COSMO_Volue_cubic_ang 606.16

PM7_Electron_Affinity_ev 3.835

PM7_Ionization_Energy_ev 10.352

PM7_Energy_Gap_ev 6.517

PM7_Global_Hardness_ev 3.2585

PM7_Global_Softness_ev 0.3068896731624981

PM7_Chemical_Potential_ev -7.0935

PM7_Electronigativity_ev 7.0935

PM7_Back_Donation_Energy_ev -0.814625

PM7_Electrophilicity_ev 7.720997736688661

OPENEYE_Name ~{N}-[(4,6-dimethyl-2-oxo-1~{H}-pyridin-3-yl)methyl]-2,2-dimethyl-7-(4-piperazin-4-ium-1-ylphenyl)-3~{H}-benzofuran-5-carboxamide

SMILES c1cc(ccc1c2cc(cc3c2OC(C3)(C)C)C(=O)NCc4c(cc([nH]c4=O)C)C)N5CC[NH2+]CC5

Canonical_SMILES O=C(c1cc2CC(Oc2c(c1)c1ccc(cc1)N1CC[NH2+]CC1)(C)C)NCc1c(C)cc([nH]c1=O)C

InChI 1/C29H34N4O3/c1-18-13-19(2)32-28(35)25(18)17-31-27(34)21-14-22-16-29(3,4)36-26(22)24(15-21)20-5-7-23(8-6-20)33-11-9-30-10-12-33/h5-8,13-15,30H,9-12,16-17H2,1-4H3,(H,31,34)(H,32,35)/p+1/fC29H35N4O3/h30-32H/q+1

InChI_3D 1S/C29H34N4O3/c1-18-13-19(2)32-28(35)25(18)17-31-27(34)21-14-22-16-29(3,4)36-26(22)24(15-21)20-5-7-23(8-6-20)33-11-9-30-10-12-33/h5-8,13-15,30H,9-12,16-17H2,1-4H3,(H,31,34)(H,32,35)/p+1

AuxInfo 1/1/N:25,26,27,28,1,2,3,4,20,21,22,23,13,6,5,19,29,14,16,7,9,10,11,8,15,12,18,17,24,31,33,30,32,35,34,36/E:(3,4)(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:71nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;d5s7;s5d6;s6;s3d4;s8d10;;s13;d14;d13;s15;s9;s10;;;s20;s21;s19;s14;s16;s24;s24;s15;s16s17;s20s21;s11s22s23;s18s29;d17;d18;s12s24;s1;s2;s3;s4;s5;s6;s13;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s31;s33;s31;/rC:4.3306,-3.5188,0;6.0656,-3.5188,0;4.3306,-4.524,0;6.0656,-4.524,0;4.3301,-1.5133,0;5.1982,-.0097,0;5.1981,-3.0213,0;5.1981,-2.0213,0;4.3301,-.5075,0;6.0661,-.5063,0;5.1981,-5.0317,0;6.0661,-1.5133,0;-.8675,.4975,0;;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;3.4648,-.0063,0;7.0239,-.195,0;4.3307,-7.5344,0;6.0655,-7.5344,0;4.3307,-6.5293,0;6.0655,-6.5293,0;7.6159,-1.0098,0;0,-1,0;-1.735,2.0001,0;8.359,-1.679,0;8.9165,.1611,0;1.7328,-.0038,0;0,2.0104,0;5.1981,-8.0419,0;5.1981,-6.0317,0;2.5981,-.505,0;1.735,2.0001,0;3.4663,.9937,0;7.0239,-1.8244,0;3.898,-3.2682,0;6.4983,-3.2682,0;3.8969,-4.7727,0;6.4994,-4.7728,0;3.8964,-1.762,0;5.1979,.4903,0;-1.3001,.2469,0;7.457,.055,0;6.8206,.2617,0;3.8385,-7.4466,0;4.1579,-8.0036,0;6.2383,-8.0036,0;6.5578,-7.4467,0;4.1606,-6.0592,0;3.8382,-6.6157,0;6.558,-6.6157,0;6.2357,-6.0592,0;.5,-1,0;0,-1.5,0;-.5,-1,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;8.0244,-2.0506,0;8.6936,-1.3075,0;8.7306,-2.0136,0;9.251,-.2105,0;8.5819,.5327,0;9.2881,.4956,0;1.9834,.4289,0;1.4822,-.4364,0;0,2.5104,0;4.876,-8.4243,0;2.5974,-1.005,0;5.5202,-8.4243,0;

Duplicates CHEMBL5189557_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189557_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189557_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189557_p7.sdf

Formula	C₂₉H₃₅N₄O₃
MW	487.62
InChIKey	ZIIBOHIVIFEGAI-VMGPMYDQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	71
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	75
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.61
logP	4.7107
PSA	91.04
MR	151.231
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	74.59722
PM7_Total_Energy_ev	-5659.32201
PM7_Electronic_Energy_ev	-54393.71014
PM7_Dipole_Debye	35.7603
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.352
PM7_LUMO_Energy_ev	-3.835
PM7_COSMO_Area_square_ang	514.51
PM7_COSMO_Volue_cubic_ang	606.16
PM7_Electron_Affinity_ev	3.835
PM7_Ionization_Energy_ev	10.352
PM7_Energy_Gap_ev	6.517
PM7_Global_Hardness_ev	3.2585
PM7_Global_Softness_ev	0.3068896731624981
PM7_Chemical_Potential_ev	-7.0935
PM7_Electronigativity_ev	7.0935
PM7_Back_Donation_Energy_ev	-0.814625
PM7_Electrophilicity_ev	7.720997736688661
OPENEYE_Name	~{N}-[(4,6-dimethyl-2-oxo-1~{H}-pyridin-3-yl)methyl]-2,2-dimethyl-7-(4-piperazin-4-ium-1-ylphenyl)-3~{H}-benzofuran-5-carboxamide
SMILES	c1cc(ccc1c2cc(cc3c2OC(C3)(C)C)C(=O)NCc4c(cc([nH]c4=O)C)C)N5CC[NH2+]CC5
Canonical_SMILES	O=C(c1cc2CC(Oc2c(c1)c1ccc(cc1)N1CC[NH2+]CC1)(C)C)NCc1c(C)cc([nH]c1=O)C
InChI	1/C29H34N4O3/c1-18-13-19(2)32-28(35)25(18)17-31-27(34)21-14-22-16-29(3,4)36-26(22)24(15-21)20-5-7-23(8-6-20)33-11-9-30-10-12-33/h5-8,13-15,30H,9-12,16-17H2,1-4H3,(H,31,34)(H,32,35)/p+1/fC29H35N4O3/h30-32H/q+1
InChI_3D	1S/C29H34N4O3/c1-18-13-19(2)32-28(35)25(18)17-31-27(34)21-14-22-16-29(3,4)36-26(22)24(15-21)20-5-7-23(8-6-20)33-11-9-30-10-12-33/h5-8,13-15,30H,9-12,16-17H2,1-4H3,(H,31,34)(H,32,35)/p+1
AuxInfo	1/1/N:25,26,27,28,1,2,3,4,20,21,22,23,13,6,5,19,29,14,16,7,9,10,11,8,15,12,18,17,24,31,33,30,32,35,34,36/E:(3,4)(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:71nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;d5s7;s5d6;s6;s3d4;s8d10;;s13;d14;d13;s15;s9;s10;;;s20;s21;s19;s14;s16;s24;s24;s15;s16s17;s20s21;s11s22s23;s18s29;d17;d18;s12s24;s1;s2;s3;s4;s5;s6;s13;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s31;s33;s31;/rC:4.3306,-3.5188,0;6.0656,-3.5188,0;4.3306,-4.524,0;6.0656,-4.524,0;4.3301,-1.5133,0;5.1982,-.0097,0;5.1981,-3.0213,0;5.1981,-2.0213,0;4.3301,-.5075,0;6.0661,-.5063,0;5.1981,-5.0317,0;6.0661,-1.5133,0;-.8675,.4975,0;;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;3.4648,-.0063,0;7.0239,-.195,0;4.3307,-7.5344,0;6.0655,-7.5344,0;4.3307,-6.5293,0;6.0655,-6.5293,0;7.6159,-1.0098,0;0,-1,0;-1.735,2.0001,0;8.359,-1.679,0;8.9165,.1611,0;1.7328,-.0038,0;0,2.0104,0;5.1981,-8.0419,0;5.1981,-6.0317,0;2.5981,-.505,0;1.735,2.0001,0;3.4663,.9937,0;7.0239,-1.8244,0;3.898,-3.2682,0;6.4983,-3.2682,0;3.8969,-4.7727,0;6.4994,-4.7728,0;3.8964,-1.762,0;5.1979,.4903,0;-1.3001,.2469,0;7.457,.055,0;6.8206,.2617,0;3.8385,-7.4466,0;4.1579,-8.0036,0;6.2383,-8.0036,0;6.5578,-7.4467,0;4.1606,-6.0592,0;3.8382,-6.6157,0;6.558,-6.6157,0;6.2357,-6.0592,0;.5,-1,0;0,-1.5,0;-.5,-1,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;8.0244,-2.0506,0;8.6936,-1.3075,0;8.7306,-2.0136,0;9.251,-.2105,0;8.5819,.5327,0;9.2881,.4956,0;1.9834,.4289,0;1.4822,-.4364,0;0,2.5104,0;4.876,-8.4243,0;2.5974,-1.005,0;5.5202,-8.4243,0;
Duplicates	CHEMBL5189557_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189557_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189557_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189557_p7.sdf