CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195383_p7 (2538092)

Formula C₂₆H₃₀N₃O₂

MW 416.54

InChIKey GWYBHSOQKSQRCZ-OZMIUVFPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 61

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 63

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.83

logP 3.7575

PSA 62.64

MR 126.487

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 112.45286

PM7_Total_Energy_ev -4741.62832

PM7_Electronic_Energy_ev -44262.90818

PM7_Dipole_Debye 11.12913

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.361

PM7_LUMO_Energy_ev -3.477

PM7_COSMO_Area_square_ang 433.53

PM7_COSMO_Volue_cubic_ang 536.71

PM7_Electron_Affinity_ev 3.477

PM7_Ionization_Energy_ev 11.361

PM7_Energy_Gap_ev 7.884

PM7_Global_Hardness_ev 3.942

PM7_Global_Softness_ev 0.2536783358701167

PM7_Chemical_Potential_ev -7.419

PM7_Electronigativity_ev 7.419

PM7_Back_Donation_Energy_ev -0.9855

PM7_Electrophilicity_ev 6.981425799086758

OPENEYE_Name [2-[[(3-benzamidobenzoyl)amino]methyl]phenyl]methyl-diethyl-ammonium

SMILES c1ccc(cc1)C(=O)Nc2cccc(c2)C(=O)NCc3ccccc3C[NH+](CC)CC

Canonical_SMILES CC[NH+](Cc1ccccc1CNC(=O)c1cccc(c1)NC(=O)c1ccccc1)CC

InChI 1/C26H29N3O2/c1-3-29(4-2)19-23-14-9-8-13-22(23)18-27-25(30)21-15-10-16-24(17-21)28-26(31)20-11-6-5-7-12-20/h5-17H,3-4,18-19H2,1-2H3,(H,27,30)(H,28,31)/p+1/fC26H30N3O2/h27-29H/q+1

InChI_3D 1S/C26H29N3O2/c1-3-29(4-2)19-23-14-9-8-13-22(23)18-27-25(30)21-15-10-16-24(17-21)28-26(31)20-11-6-5-7-12-20/h5-17H,3-4,18-19H2,1-2H3,(H,27,30)(H,28,31)/p+1

AuxInfo 1/1/N:21,22,25,26,1,2,3,4,5,6,7,8,10,11,9,12,13,23,24,14,15,16,17,18,20,19,28,27,29,31,30/E:(1,2)(3,4)(6,7)(11,12)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;s2;d3;d6;s4;s5;s6;;d7s8;s9d13;d10;d11s16;d12s13;s14;s15;;;s16;s17;s21;s22;s18s19;s20s23;s24s25s26;d19;d20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s29;/rC:;-.8675,.4975,0;.8675,.4975,0;-6.057,8.5348,0;-6.9267,8.0412,0;.0015,6.0233,0;-.8675,1.5027,0;.8675,1.5027,0;-.866,6.5208,0;-5.1917,8.0335,0;-6.9312,7.036,0;.0015,5.0181,0;-1.7335,5.0181,0;0,2.0104,0;-1.7335,6.0233,0;-5.1962,7.0283,0;-6.0659,6.5245,0;-.866,4.5104,0;0,3.0104,0;-2.5988,6.5246,0;-8.0747,4.5333,0;-6.0835,2.5245,0;-4.3309,6.5271,0;-6.0703,5.5245,0;-7.0747,4.5289,0;-6.0791,3.5245,0;-.866,3.5104,0;-3.4656,6.0258,0;-6.0747,4.5245,0;.866,3.5104,0;-2.5974,7.5246,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-6.0548,9.0348,0;-7.3583,8.2937,0;.4341,6.2739,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.866,7.0208,0;-4.758,8.2822,0;-7.366,6.7892,0;.4352,4.7694,0;-2.1673,4.7694,0;-8.0725,5.0333,0;-8.0769,4.0333,0;-8.5747,4.5355,0;-6.5835,2.5267,0;-5.5835,2.5223,0;-6.0857,2.0245,0;-4.0802,6.9597,0;-4.5815,6.0944,0;-6.5703,5.5267,0;-5.5703,5.5223,0;-7.0769,4.0289,0;-7.0725,5.0289,0;-5.5791,3.5223,0;-6.5791,3.5267,0;-1.299,3.2604,0;-3.4663,5.5258,0;-5.5747,4.5223,0;

Duplicates CHEMBL5195383_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195383_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195383_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195383_p7.sdf

Formula	C₂₆H₃₀N₃O₂
MW	416.54
InChIKey	GWYBHSOQKSQRCZ-OZMIUVFPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	61
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	63
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.83
logP	3.7575
PSA	62.64
MR	126.487
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	112.45286
PM7_Total_Energy_ev	-4741.62832
PM7_Electronic_Energy_ev	-44262.90818
PM7_Dipole_Debye	11.12913
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.361
PM7_LUMO_Energy_ev	-3.477
PM7_COSMO_Area_square_ang	433.53
PM7_COSMO_Volue_cubic_ang	536.71
PM7_Electron_Affinity_ev	3.477
PM7_Ionization_Energy_ev	11.361
PM7_Energy_Gap_ev	7.884
PM7_Global_Hardness_ev	3.942
PM7_Global_Softness_ev	0.2536783358701167
PM7_Chemical_Potential_ev	-7.419
PM7_Electronigativity_ev	7.419
PM7_Back_Donation_Energy_ev	-0.9855
PM7_Electrophilicity_ev	6.981425799086758
OPENEYE_Name	[2-[[(3-benzamidobenzoyl)amino]methyl]phenyl]methyl-diethyl-ammonium
SMILES	c1ccc(cc1)C(=O)Nc2cccc(c2)C(=O)NCc3ccccc3C[NH+](CC)CC
Canonical_SMILES	CC[NH+](Cc1ccccc1CNC(=O)c1cccc(c1)NC(=O)c1ccccc1)CC
InChI	1/C26H29N3O2/c1-3-29(4-2)19-23-14-9-8-13-22(23)18-27-25(30)21-15-10-16-24(17-21)28-26(31)20-11-6-5-7-12-20/h5-17H,3-4,18-19H2,1-2H3,(H,27,30)(H,28,31)/p+1/fC26H30N3O2/h27-29H/q+1
InChI_3D	1S/C26H29N3O2/c1-3-29(4-2)19-23-14-9-8-13-22(23)18-27-25(30)21-15-10-16-24(17-21)28-26(31)20-11-6-5-7-12-20/h5-17H,3-4,18-19H2,1-2H3,(H,27,30)(H,28,31)/p+1
AuxInfo	1/1/N:21,22,25,26,1,2,3,4,5,6,7,8,10,11,9,12,13,23,24,14,15,16,17,18,20,19,28,27,29,31,30/E:(1,2)(3,4)(6,7)(11,12)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;s2;d3;d6;s4;s5;s6;;d7s8;s9d13;d10;d11s16;d12s13;s14;s15;;;s16;s17;s21;s22;s18s19;s20s23;s24s25s26;d19;d20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s29;/rC:;-.8675,.4975,0;.8675,.4975,0;-6.057,8.5348,0;-6.9267,8.0412,0;.0015,6.0233,0;-.8675,1.5027,0;.8675,1.5027,0;-.866,6.5208,0;-5.1917,8.0335,0;-6.9312,7.036,0;.0015,5.0181,0;-1.7335,5.0181,0;0,2.0104,0;-1.7335,6.0233,0;-5.1962,7.0283,0;-6.0659,6.5245,0;-.866,4.5104,0;0,3.0104,0;-2.5988,6.5246,0;-8.0747,4.5333,0;-6.0835,2.5245,0;-4.3309,6.5271,0;-6.0703,5.5245,0;-7.0747,4.5289,0;-6.0791,3.5245,0;-.866,3.5104,0;-3.4656,6.0258,0;-6.0747,4.5245,0;.866,3.5104,0;-2.5974,7.5246,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-6.0548,9.0348,0;-7.3583,8.2937,0;.4341,6.2739,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.866,7.0208,0;-4.758,8.2822,0;-7.366,6.7892,0;.4352,4.7694,0;-2.1673,4.7694,0;-8.0725,5.0333,0;-8.0769,4.0333,0;-8.5747,4.5355,0;-6.5835,2.5267,0;-5.5835,2.5223,0;-6.0857,2.0245,0;-4.0802,6.9597,0;-4.5815,6.0944,0;-6.5703,5.5267,0;-5.5703,5.5223,0;-7.0769,4.0289,0;-7.0725,5.0289,0;-5.5791,3.5223,0;-6.5791,3.5267,0;-1.299,3.2604,0;-3.4663,5.5258,0;-5.5747,4.5223,0;
Duplicates	CHEMBL5195383_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195383_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195383_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195383_p7.sdf