CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188672_p7 (2530661)

Formula C₂₆H₃₀N₅O₂

MW 444.56

InChIKey PGNDSJPDAZUCQB-HVNOXEIBNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 63

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 66

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.93

logP 4.8211

PSA 87.56

MR 136.22

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 137.24725

PM7_Total_Energy_ev -5113.80705

PM7_Electronic_Energy_ev -47060.50095

PM7_Dipole_Debye 27.18574

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.1

PM7_LUMO_Energy_ev -3.78

PM7_COSMO_Area_square_ang 472.55

PM7_COSMO_Volue_cubic_ang 559.84

PM7_Electron_Affinity_ev 3.78

PM7_Ionization_Energy_ev 10.1

PM7_Energy_Gap_ev 6.32

PM7_Global_Hardness_ev 3.16

PM7_Global_Softness_ev 0.31645569620253167

PM7_Chemical_Potential_ev -6.94

PM7_Electronigativity_ev 6.94

PM7_Back_Donation_Energy_ev -0.79

PM7_Electrophilicity_ev 7.620822784810127

OPENEYE_Name ~{N}-[4-[3-anilino-5-(methylcarbamoyl)phenyl]-2-pyridyl]-1-methyl-piperidin-1-ium-4-carboxamide

SMILES c1ccc(cc1)Nc2cc(cc(c2)C(=O)NC)c3ccnc(c3)NC(=O)C4CC[NH+](CC4)C

Canonical_SMILES CNC(=O)c1cc(Nc2ccccc2)cc(c1)c1ccnc(c1)NC(=O)[C@@H]1CC[N@@H+](CC1)C

InChI 1/C26H29N5O2/c1-27-25(32)21-14-20(15-23(16-21)29-22-6-4-3-5-7-22)19-8-11-28-24(17-19)30-26(33)18-9-12-31(2)13-10-18/h3-8,11,14-18,29H,9-10,12-13H2,1-2H3,(H,27,32)(H,28,30,33)/p+1/fC26H30N5O2/h27,30-31H/q+1

InChI_3D 1S/C26H29N5O2/c1-27-25(32)21-14-20(15-23(16-21)29-22-6-4-3-5-7-22)19-8-11-28-24(17-19)30-26(33)18-9-12-31(2)13-10-18/h3-8,11,14-18,29H,9-10,12-13H2,1-2H3,(H,27,32)(H,28,30,33)/p+1

AuxInfo 1/1/N:26,25,1,2,3,4,5,6,20,21,11,22,23,7,8,10,9,24,12,13,14,15,16,17,18,19,31,27,29,30,28,32,33/E:(4,5)(6,7)(9,10)(12,13)/F:m/E:m/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;;;d6;s6d9;d7s8s12;s7d10;d4s5;d8s10;s9;s14;;;;s20;s21;s19s20s21;;;s11d17;s22s23s25;s15s16;s17s19;s18s26;d18;d19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s25;s25;s26;s26;s26;s29;s30;s31;s28;/rC:-1.7341,-6.7707,0;-.8673,-6.2719,0;-2.6023,-6.2744,0;-.8688,-5.2667,0;-2.6038,-5.2692,0;-.8675,.4975,0;.8653,-1.5013,0;-.8698,-1.5039,0;.8675,.4975,0;-.0001,-3.0052,0;-.8675,1.5027,0;;0,-1,0;.8697,-2.5013,0;-1.737,-4.7603,0;-.8743,-2.509,0;.8675,1.5027,0;2.3878,-3.3719,0;1.7379,3.0001,0;3.8982,4.6373,0;3.5935,2.9293,0;4.8878,4.4608,0;4.5831,2.7528,0;3.2561,3.8707,0;6.7508,4.3926,0;1.5261,-4.8744,0;0,2.0104,0;5.2352,3.5176,0;-1.7396,-3.0103,0;1.735,2.0001,0;2.3907,-4.3719,0;3.2523,-2.8694,0;.8734,3.5027,0;-1.7334,-7.2706,0;-.4343,-6.5219,0;-3.0346,-6.5257,0;-.4354,-5.0173,0;-3.0379,-5.0211,0;-1.3001,.2469,0;1.298,-1.2506,0;-1.3024,-1.2532,0;1.3001,.2469,0;.0021,-3.5052,0;-1.3012,1.7514,0;3.4652,4.8873,0;4.0697,5.107,0;3.592,2.4293,0;3.1008,2.8444,0;4.8878,4.9608,0;5.38,4.5486,0;5.0146,2.5002,0;4.4102,2.2836,0;2.9351,4.254,0;7.0008,3.9596,0;6.5008,4.8256,0;7.1838,4.6426,0;1.7773,-5.3067,0;1.2748,-4.4421,0;1.0938,-5.1257,0;-2.1729,-2.7609,0;2.1673,1.7489,0;2.8244,-4.6206,0;5.5551,3.1333,0;

Duplicates CHEMBL5188672_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188672_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188672_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188672_p7.sdf

Formula	C₂₆H₃₀N₅O₂
MW	444.56
InChIKey	PGNDSJPDAZUCQB-HVNOXEIBNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	63
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	66
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.93
logP	4.8211
PSA	87.56
MR	136.22
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	137.24725
PM7_Total_Energy_ev	-5113.80705
PM7_Electronic_Energy_ev	-47060.50095
PM7_Dipole_Debye	27.18574
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.1
PM7_LUMO_Energy_ev	-3.78
PM7_COSMO_Area_square_ang	472.55
PM7_COSMO_Volue_cubic_ang	559.84
PM7_Electron_Affinity_ev	3.78
PM7_Ionization_Energy_ev	10.1
PM7_Energy_Gap_ev	6.32
PM7_Global_Hardness_ev	3.16
PM7_Global_Softness_ev	0.31645569620253167
PM7_Chemical_Potential_ev	-6.94
PM7_Electronigativity_ev	6.94
PM7_Back_Donation_Energy_ev	-0.79
PM7_Electrophilicity_ev	7.620822784810127
OPENEYE_Name	~{N}-[4-[3-anilino-5-(methylcarbamoyl)phenyl]-2-pyridyl]-1-methyl-piperidin-1-ium-4-carboxamide
SMILES	c1ccc(cc1)Nc2cc(cc(c2)C(=O)NC)c3ccnc(c3)NC(=O)C4CC[NH+](CC4)C
Canonical_SMILES	CNC(=O)c1cc(Nc2ccccc2)cc(c1)c1ccnc(c1)NC(=O)[C@@H]1CC[N@@H+](CC1)C
InChI	1/C26H29N5O2/c1-27-25(32)21-14-20(15-23(16-21)29-22-6-4-3-5-7-22)19-8-11-28-24(17-19)30-26(33)18-9-12-31(2)13-10-18/h3-8,11,14-18,29H,9-10,12-13H2,1-2H3,(H,27,32)(H,28,30,33)/p+1/fC26H30N5O2/h27,30-31H/q+1
InChI_3D	1S/C26H29N5O2/c1-27-25(32)21-14-20(15-23(16-21)29-22-6-4-3-5-7-22)19-8-11-28-24(17-19)30-26(33)18-9-12-31(2)13-10-18/h3-8,11,14-18,29H,9-10,12-13H2,1-2H3,(H,27,32)(H,28,30,33)/p+1
AuxInfo	1/1/N:26,25,1,2,3,4,5,6,20,21,11,22,23,7,8,10,9,24,12,13,14,15,16,17,18,19,31,27,29,30,28,32,33/E:(4,5)(6,7)(9,10)(12,13)/F:m/E:m/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;;;d6;s6d9;d7s8s12;s7d10;d4s5;d8s10;s9;s14;;;;s20;s21;s19s20s21;;;s11d17;s22s23s25;s15s16;s17s19;s18s26;d18;d19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s25;s25;s26;s26;s26;s29;s30;s31;s28;/rC:-1.7341,-6.7707,0;-.8673,-6.2719,0;-2.6023,-6.2744,0;-.8688,-5.2667,0;-2.6038,-5.2692,0;-.8675,.4975,0;.8653,-1.5013,0;-.8698,-1.5039,0;.8675,.4975,0;-.0001,-3.0052,0;-.8675,1.5027,0;;0,-1,0;.8697,-2.5013,0;-1.737,-4.7603,0;-.8743,-2.509,0;.8675,1.5027,0;2.3878,-3.3719,0;1.7379,3.0001,0;3.8982,4.6373,0;3.5935,2.9293,0;4.8878,4.4608,0;4.5831,2.7528,0;3.2561,3.8707,0;6.7508,4.3926,0;1.5261,-4.8744,0;0,2.0104,0;5.2352,3.5176,0;-1.7396,-3.0103,0;1.735,2.0001,0;2.3907,-4.3719,0;3.2523,-2.8694,0;.8734,3.5027,0;-1.7334,-7.2706,0;-.4343,-6.5219,0;-3.0346,-6.5257,0;-.4354,-5.0173,0;-3.0379,-5.0211,0;-1.3001,.2469,0;1.298,-1.2506,0;-1.3024,-1.2532,0;1.3001,.2469,0;.0021,-3.5052,0;-1.3012,1.7514,0;3.4652,4.8873,0;4.0697,5.107,0;3.592,2.4293,0;3.1008,2.8444,0;4.8878,4.9608,0;5.38,4.5486,0;5.0146,2.5002,0;4.4102,2.2836,0;2.9351,4.254,0;7.0008,3.9596,0;6.5008,4.8256,0;7.1838,4.6426,0;1.7773,-5.3067,0;1.2748,-4.4421,0;1.0938,-5.1257,0;-2.1729,-2.7609,0;2.1673,1.7489,0;2.8244,-4.6206,0;5.5551,3.1333,0;
Duplicates	CHEMBL5188672_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188672_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188672_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188672_p7.sdf