CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188290_p7 (2530262)

Formula C₂₇H₃₂N₃O₃

MW 446.57

InChIKey PJKZQEQYLPNJGF-HTTHNUAFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 65

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 67

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.68

logP 3.7661

PSA 71.87

MR 132.979

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 72.28918

PM7_Total_Energy_ev -5186.60623

PM7_Electronic_Energy_ev -48791.18557

PM7_Dipole_Debye 12.33234

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.212

PM7_LUMO_Energy_ev -3.461

PM7_COSMO_Area_square_ang 463.13

PM7_COSMO_Volue_cubic_ang 567.98

PM7_Electron_Affinity_ev 3.461

PM7_Ionization_Energy_ev 11.212

PM7_Energy_Gap_ev 7.751

PM7_Global_Hardness_ev 3.8755

PM7_Global_Softness_ev 0.2580312217778351

PM7_Chemical_Potential_ev -7.3365

PM7_Electronigativity_ev 7.3365

PM7_Back_Donation_Energy_ev -0.968875

PM7_Electrophilicity_ev 6.9441662043607275

OPENEYE_Name diethyl-[[2-[[[3-[(4-methoxybenzoyl)amino]benzoyl]amino]methyl]phenyl]methyl]ammonium

SMILES c1ccc(c(c1)CNC(=O)c2cccc(c2)NC(=O)c3ccc(cc3)OC)C[NH+](CC)CC

Canonical_SMILES CC[NH+](Cc1ccccc1CNC(=O)c1cccc(c1)NC(=O)c1ccc(cc1)OC)CC

InChI 1/C27H31N3O3/c1-4-30(5-2)19-23-10-7-6-9-22(23)18-28-26(31)21-11-8-12-24(17-21)29-27(32)20-13-15-25(33-3)16-14-20/h6-17H,4-5,18-19H2,1-3H3,(H,28,31)(H,29,32)/p+1/fC27H32N3O3/h28-30H/q+1

InChI_3D 1S/C27H31N3O3/c1-4-30(5-2)19-23-10-7-6-9-22(23)18-28-26(31)21-11-8-12-24(17-21)29-27(32)20-13-15-25(33-3)16-14-20/h6-17H,4-5,18-19H2,1-3H3,(H,28,31)(H,29,32)/p+1

AuxInfo 1/1/N:21,22,23,26,27,1,2,3,7,8,4,9,5,6,10,11,12,24,25,13,14,15,16,17,18,20,19,29,28,30,32,31,33/E:(1,2)(4,5)(13,14)(15,16)/F:m/E:m/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;s1;s2;s3;d5;s6;;s5d6;s4d12;d7;d8s15;d9s12;s10d11;s13;s14;;;;s15;s16;s21;s22;s17s19;s20s24;s25s26s27;d19;d20;s18s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s30;/rC:;-.8675,.4975,0;6.0695,2.4848,0;5.1998,1.9912,0;3.4884,7.0066,0;5.2234,6.999,0;.8675,.4975,0;-.8675,1.5027,0;6.0739,3.49,0;3.4928,8.0118,0;5.2278,8.0042,0;4.339,3.4977,0;4.3537,6.5053,0;4.3345,2.4925,0;.8675,1.5027,0;0,2.0104,0;5.2087,4.0015,0;4.3625,8.5157,0;4.3493,5.5053,0;3.467,1.995,0;2,4.0104,0;-2,4.0104,0;3.5031,10.0195,0;1.735,2.0001,0;0,3.0104,0;1,4.0104,0;-1,4.0104,0;5.2131,5.0015,0;2.6025,2.4976,0;0,4.0104,0;3.4811,5.0092,0;3.4641,.995,0;4.3669,9.5157,0;0,-.5,0;-1.3001,.2469,0;6.5011,2.2323,0;5.1976,1.4912,0;3.0546,6.7579,0;5.6549,6.7465,0;1.3001,.2469,0;-1.3012,1.7514,0;6.5088,3.7368,0;3.0601,8.2625,0;5.6626,8.251,0;3.9063,3.7483,0;2,3.5104,0;2,4.5104,0;2.5,4.0104,0;-2,4.5104,0;-2,3.5104,0;-2.5,4.0104,0;3.2512,9.5876,0;3.755,10.4514,0;3.0712,10.2714,0;1.9837,1.5664,0;1.4863,2.4339,0;.5,3.0104,0;-.5,3.0104,0;1,4.5104,0;1,3.5104,0;-1,3.5104,0;-1,4.5104,0;5.6472,5.2496,0;2.604,2.9976,0;0,4.5104,0;

Duplicates CHEMBL5188290_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188290_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188290_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188290_p7.sdf

Formula	C₂₇H₃₂N₃O₃
MW	446.57
InChIKey	PJKZQEQYLPNJGF-HTTHNUAFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	65
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	67
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.68
logP	3.7661
PSA	71.87
MR	132.979
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	72.28918
PM7_Total_Energy_ev	-5186.60623
PM7_Electronic_Energy_ev	-48791.18557
PM7_Dipole_Debye	12.33234
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.212
PM7_LUMO_Energy_ev	-3.461
PM7_COSMO_Area_square_ang	463.13
PM7_COSMO_Volue_cubic_ang	567.98
PM7_Electron_Affinity_ev	3.461
PM7_Ionization_Energy_ev	11.212
PM7_Energy_Gap_ev	7.751
PM7_Global_Hardness_ev	3.8755
PM7_Global_Softness_ev	0.2580312217778351
PM7_Chemical_Potential_ev	-7.3365
PM7_Electronigativity_ev	7.3365
PM7_Back_Donation_Energy_ev	-0.968875
PM7_Electrophilicity_ev	6.9441662043607275
OPENEYE_Name	diethyl-[[2-[[[3-[(4-methoxybenzoyl)amino]benzoyl]amino]methyl]phenyl]methyl]ammonium
SMILES	c1ccc(c(c1)CNC(=O)c2cccc(c2)NC(=O)c3ccc(cc3)OC)C[NH+](CC)CC
Canonical_SMILES	CC[NH+](Cc1ccccc1CNC(=O)c1cccc(c1)NC(=O)c1ccc(cc1)OC)CC
InChI	1/C27H31N3O3/c1-4-30(5-2)19-23-10-7-6-9-22(23)18-28-26(31)21-11-8-12-24(17-21)29-27(32)20-13-15-25(33-3)16-14-20/h6-17H,4-5,18-19H2,1-3H3,(H,28,31)(H,29,32)/p+1/fC27H32N3O3/h28-30H/q+1
InChI_3D	1S/C27H31N3O3/c1-4-30(5-2)19-23-10-7-6-9-22(23)18-28-26(31)21-11-8-12-24(17-21)29-27(32)20-13-15-25(33-3)16-14-20/h6-17H,4-5,18-19H2,1-3H3,(H,28,31)(H,29,32)/p+1
AuxInfo	1/1/N:21,22,23,26,27,1,2,3,7,8,4,9,5,6,10,11,12,24,25,13,14,15,16,17,18,20,19,29,28,30,32,31,33/E:(1,2)(4,5)(13,14)(15,16)/F:m/E:m/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;s1;s2;s3;d5;s6;;s5d6;s4d12;d7;d8s15;d9s12;s10d11;s13;s14;;;;s15;s16;s21;s22;s17s19;s20s24;s25s26s27;d19;d20;s18s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s30;/rC:;-.8675,.4975,0;6.0695,2.4848,0;5.1998,1.9912,0;3.4884,7.0066,0;5.2234,6.999,0;.8675,.4975,0;-.8675,1.5027,0;6.0739,3.49,0;3.4928,8.0118,0;5.2278,8.0042,0;4.339,3.4977,0;4.3537,6.5053,0;4.3345,2.4925,0;.8675,1.5027,0;0,2.0104,0;5.2087,4.0015,0;4.3625,8.5157,0;4.3493,5.5053,0;3.467,1.995,0;2,4.0104,0;-2,4.0104,0;3.5031,10.0195,0;1.735,2.0001,0;0,3.0104,0;1,4.0104,0;-1,4.0104,0;5.2131,5.0015,0;2.6025,2.4976,0;0,4.0104,0;3.4811,5.0092,0;3.4641,.995,0;4.3669,9.5157,0;0,-.5,0;-1.3001,.2469,0;6.5011,2.2323,0;5.1976,1.4912,0;3.0546,6.7579,0;5.6549,6.7465,0;1.3001,.2469,0;-1.3012,1.7514,0;6.5088,3.7368,0;3.0601,8.2625,0;5.6626,8.251,0;3.9063,3.7483,0;2,3.5104,0;2,4.5104,0;2.5,4.0104,0;-2,4.5104,0;-2,3.5104,0;-2.5,4.0104,0;3.2512,9.5876,0;3.755,10.4514,0;3.0712,10.2714,0;1.9837,1.5664,0;1.4863,2.4339,0;.5,3.0104,0;-.5,3.0104,0;1,4.5104,0;1,3.5104,0;-1,3.5104,0;-1,4.5104,0;5.6472,5.2496,0;2.604,2.9976,0;0,4.5104,0;
Duplicates	CHEMBL5188290_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188290_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188290_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188290_p7.sdf