CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107403_p7 (7899)

Formula C₂₉H₂₈N₅O

MW 462.57

InChIKey PNSMAJFWLGQLKM-IVUOMPMKNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 63

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 67

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 6

HB_Donor 4

HB_Acceptor 2

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.79

logP 6.1691

PSA 93.69

MR 146.059

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 240.3317

PM7_Total_Energy_ev -5158.48729

PM7_Electronic_Energy_ev -45334.30378

PM7_Dipole_Debye 50.11254

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.227

PM7_LUMO_Energy_ev -3.963

PM7_COSMO_Area_square_ang 498.57

PM7_COSMO_Volue_cubic_ang 560.23

PM7_Electron_Affinity_ev 3.963

PM7_Ionization_Energy_ev 9.227

PM7_Energy_Gap_ev 5.264

PM7_Global_Hardness_ev 2.632

PM7_Global_Softness_ev 0.3799392097264438

PM7_Chemical_Potential_ev -6.595

PM7_Electronigativity_ev 6.595

PM7_Back_Donation_Energy_ev -0.658

PM7_Electrophilicity_ev 8.262542743161093

OPENEYE_Name 3-[4-[[4-(acridin-9-ylamino)phenyl]carbamoylamino]phenyl]propylammonium

SMILES c1ccc2c(c1)c(c3ccccc3n2)Nc4ccc(cc4)NC(=O)Nc5ccc(cc5)CCC[NH3+]

Canonical_SMILES [NH3+]CCCc1ccc(cc1)NC(=O)Nc1ccc(cc1)Nc1c2ccccc2nc2c1cccc2

InChI 1/C29H27N5O/c30-19-5-6-20-11-13-22(14-12-20)32-29(35)33-23-17-15-21(16-18-23)31-28-24-7-1-3-9-26(24)34-27-10-4-2-8-25(27)28/h1-4,7-18H,5-6,19,30H2,(H,31,34)(H2,32,33,35)/p+1/fC29H28N5O/h30-33H/q+1

InChI_3D 1S/C29H27N5O/c30-19-5-6-20-11-13-22(14-12-20)32-29(35)33-23-17-15-21(16-18-23)31-28-24-7-1-3-9-26(24)34-27-10-4-2-8-25(27)28/h1-4,7-18H,5-6,19,30H2,(H,31,34)(H2,32,33,35)/p+1

AuxInfo 1/1/N:1,2,3,4,28,27,5,6,9,10,7,8,11,12,13,14,15,16,29,19,22,23,24,17,18,20,21,25,26,31,32,33,34,30,35/E:(1,2)(3,4)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(24,25)(26,27)/F:m/E:m/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;;;s3;d4;d7;s8;;;d13;s14;d5;s6;s7d8;d9s17;s10s18;s13d14;s11d12;s15d16;s17d18;;s19;s27;s28;s20d21;s29;s22s25;s23s26;s24s26;d26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s27;s27;s28;s28;s29;s29;s31;s31;s32;s33;s34;s31;/rC:;5.2154,.0028,0;0,-1.0057,0;5.2158,-1.0053,0;.8679,.5079,0;4.3415,.5094,0;11.0582,3.4043,0;10.1947,1.8995,0;.8679,-1.5033,0;4.3422,-1.5068,0;10.1863,3.9046,0;9.3228,2.3997,0;4.9777,1.8855,0;4.1062,3.3858,0;5.8468,2.3905,0;4.9753,3.8907,0;1.7358,0,0;3.4735,.0022,0;11.0579,2.4043,0;1.7371,-1.0057,0;3.4738,-1.0059,0;4.1117,2.3857,0;9.3142,3.4048,0;5.8501,3.3956,0;2.6012,.5067,0;7.5821,3.4002,0;11.9253,1.9066,0;12.7926,1.4089,0;13.66,.9113,0;2.6038,-1.5046,0;14.5274,.4136,0;2.5985,1.5067,0;8.4468,3.9025,0;6.7148,3.8979,0;7.5848,2.4002,0;-.4337,.2487,0;5.6486,.2525,0;-.4326,-1.2564,0;5.6486,-1.2557,0;.8679,1.0079,0;4.3406,1.0094,0;11.4909,3.6549,0;10.1967,1.3995,0;.8677,-2.0033,0;4.3417,-2.0068,0;10.1864,4.4046,0;8.8912,2.1473,0;4.9783,1.3855,0;3.6721,3.634,0;6.2798,2.1403,0;4.9725,4.3907,0;11.6764,1.4729,0;12.1741,2.3403,0;12.5438,.9753,0;13.0415,1.8426,0;13.4112,.4776,0;13.9088,1.3449,0;14.2785,-.0201,0;14.7762,.8472,0;2.1648,1.7555,0;8.4455,4.4025,0;6.7134,4.3979,0;14.961,.1647,0;

Duplicates CHEMBL107403_p7;CHEMBL1202966_m2_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107403_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107403_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107403_p7.sdf

Formula	C₂₉H₂₈N₅O
MW	462.57
InChIKey	PNSMAJFWLGQLKM-IVUOMPMKNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	63
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	67
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	6
HB_Donor	4
HB_Acceptor	2
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.79
logP	6.1691
PSA	93.69
MR	146.059
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	240.3317
PM7_Total_Energy_ev	-5158.48729
PM7_Electronic_Energy_ev	-45334.30378
PM7_Dipole_Debye	50.11254
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.227
PM7_LUMO_Energy_ev	-3.963
PM7_COSMO_Area_square_ang	498.57
PM7_COSMO_Volue_cubic_ang	560.23
PM7_Electron_Affinity_ev	3.963
PM7_Ionization_Energy_ev	9.227
PM7_Energy_Gap_ev	5.264
PM7_Global_Hardness_ev	2.632
PM7_Global_Softness_ev	0.3799392097264438
PM7_Chemical_Potential_ev	-6.595
PM7_Electronigativity_ev	6.595
PM7_Back_Donation_Energy_ev	-0.658
PM7_Electrophilicity_ev	8.262542743161093
OPENEYE_Name	3-[4-[[4-(acridin-9-ylamino)phenyl]carbamoylamino]phenyl]propylammonium
SMILES	c1ccc2c(c1)c(c3ccccc3n2)Nc4ccc(cc4)NC(=O)Nc5ccc(cc5)CCC[NH3+]
Canonical_SMILES	[NH3+]CCCc1ccc(cc1)NC(=O)Nc1ccc(cc1)Nc1c2ccccc2nc2c1cccc2
InChI	1/C29H27N5O/c30-19-5-6-20-11-13-22(14-12-20)32-29(35)33-23-17-15-21(16-18-23)31-28-24-7-1-3-9-26(24)34-27-10-4-2-8-25(27)28/h1-4,7-18H,5-6,19,30H2,(H,31,34)(H2,32,33,35)/p+1/fC29H28N5O/h30-33H/q+1
InChI_3D	1S/C29H27N5O/c30-19-5-6-20-11-13-22(14-12-20)32-29(35)33-23-17-15-21(16-18-23)31-28-24-7-1-3-9-26(24)34-27-10-4-2-8-25(27)28/h1-4,7-18H,5-6,19,30H2,(H,31,34)(H2,32,33,35)/p+1
AuxInfo	1/1/N:1,2,3,4,28,27,5,6,9,10,7,8,11,12,13,14,15,16,29,19,22,23,24,17,18,20,21,25,26,31,32,33,34,30,35/E:(1,2)(3,4)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(24,25)(26,27)/F:m/E:m/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;;;s3;d4;d7;s8;;;d13;s14;d5;s6;s7d8;d9s17;s10s18;s13d14;s11d12;s15d16;s17d18;;s19;s27;s28;s20d21;s29;s22s25;s23s26;s24s26;d26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s27;s27;s28;s28;s29;s29;s31;s31;s32;s33;s34;s31;/rC:;5.2154,.0028,0;0,-1.0057,0;5.2158,-1.0053,0;.8679,.5079,0;4.3415,.5094,0;11.0582,3.4043,0;10.1947,1.8995,0;.8679,-1.5033,0;4.3422,-1.5068,0;10.1863,3.9046,0;9.3228,2.3997,0;4.9777,1.8855,0;4.1062,3.3858,0;5.8468,2.3905,0;4.9753,3.8907,0;1.7358,0,0;3.4735,.0022,0;11.0579,2.4043,0;1.7371,-1.0057,0;3.4738,-1.0059,0;4.1117,2.3857,0;9.3142,3.4048,0;5.8501,3.3956,0;2.6012,.5067,0;7.5821,3.4002,0;11.9253,1.9066,0;12.7926,1.4089,0;13.66,.9113,0;2.6038,-1.5046,0;14.5274,.4136,0;2.5985,1.5067,0;8.4468,3.9025,0;6.7148,3.8979,0;7.5848,2.4002,0;-.4337,.2487,0;5.6486,.2525,0;-.4326,-1.2564,0;5.6486,-1.2557,0;.8679,1.0079,0;4.3406,1.0094,0;11.4909,3.6549,0;10.1967,1.3995,0;.8677,-2.0033,0;4.3417,-2.0068,0;10.1864,4.4046,0;8.8912,2.1473,0;4.9783,1.3855,0;3.6721,3.634,0;6.2798,2.1403,0;4.9725,4.3907,0;11.6764,1.4729,0;12.1741,2.3403,0;12.5438,.9753,0;13.0415,1.8426,0;13.4112,.4776,0;13.9088,1.3449,0;14.2785,-.0201,0;14.7762,.8472,0;2.1648,1.7555,0;8.4455,4.4025,0;6.7134,4.3979,0;14.961,.1647,0;
Duplicates	CHEMBL107403_p7;CHEMBL1202966_m2_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107403_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107403_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107403_p7.sdf