CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105822_p0_t1 (6066)

Formula C₂₅H₂₈N₃

MW 370.52

InChIKey VJJIQSGCAFPHBN-DZYJBPPXNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 56

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 8

Unbranched_Chain 7

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.55

logP 5.5494

PSA 52.56

MR 121.759

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 236.54864

PM7_Total_Energy_ev -3999.68984

PM7_Electronic_Energy_ev -33685.80687

PM7_Dipole_Debye 48.45682

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.432

PM7_LUMO_Energy_ev -4.026

PM7_COSMO_Area_square_ang 428.2

PM7_COSMO_Volue_cubic_ang 478.99

PM7_Electron_Affinity_ev 4.026

PM7_Ionization_Energy_ev 9.432

PM7_Energy_Gap_ev 5.406

PM7_Global_Hardness_ev 2.703

PM7_Global_Softness_ev 0.3699593044765076

PM7_Chemical_Potential_ev -6.729

PM7_Electronigativity_ev 6.729

PM7_Back_Donation_Energy_ev -0.67575

PM7_Electrophilicity_ev 8.37577524972253

OPENEYE_Name 6-[4-(acridin-9-ylamino)phenyl]hexylammonium

SMILES c1ccc2c(c1)c(c3ccccc3n2)Nc4ccc(cc4)CCCCCC[NH3+]

Canonical_SMILES [NH3+]CCCCCCc1ccc(cc1)Nc1c2ccccc2nc2c1cccc2

InChI 1/C25H27N3/c26-18-8-2-1-3-9-19-14-16-20(17-15-19)27-25-21-10-4-6-12-23(21)28-24-13-7-5-11-22(24)25/h4-7,10-17H,1-3,8-9,18,26H2,(H,27,28)/p+1/fC25H28N3/h26-27H/q+1

InChI_3D 1S/C25H27N3/c26-18-8-2-1-3-9-19-14-16-20(17-15-19)27-25-21-10-4-6-12-23(21)28-24-13-7-5-11-22(24)25/h4-7,10-17H,1-3,8-9,18,26H2,(H,27,28)/p+1

AuxInfo 1/1/N:22,23,21,1,2,3,4,24,20,5,6,9,10,7,8,11,12,25,15,18,13,14,16,17,19,28,27,26/E:(4,5)(6,7)(10,11)(12,13)(14,15)(16,17)(21,22)(23,24)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCCNNN+HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;;;s3;d4;d7;s8;d5;s6;s7d8;d9s13;s10s14;s11d12;s13d14;s15;s20;s21;s22;s23;s24;s16d17;s18s19;s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s27;s28;s28;s28;/rC:;5.2154,.0028,0;0,-1.0057,0;5.2158,-1.0053,0;.8679,.5079,0;4.3415,.5094,0;5.8537,3.1456,0;4.9822,4.6458,0;.8679,-1.5033,0;4.3422,-1.5068,0;4.9845,2.6406,0;4.113,4.1409,0;1.7358,0,0;3.4735,.0022,0;5.8481,4.1456,0;1.7371,-1.0057,0;3.4738,-1.0059,0;4.1097,3.1357,0;2.6012,.5067,0;6.7128,4.6479,0;7.5775,5.1502,0;8.4421,5.6525,0;9.3068,6.1548,0;10.1715,6.6571,0;11.0362,7.1595,0;2.6038,-1.5046,0;2.5965,2.2567,0;11.9009,7.6618,0;-.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;6.2877,2.8974,0;4.9815,5.1458,0;.8677,-2.0033,0;4.3417,-2.0068,0;4.9873,2.1407,0;3.68,4.391,0;6.4616,5.0802,0;6.9639,4.2156,0;7.3263,5.5826,0;7.8286,4.7179,0;8.191,6.0849,0;8.6933,5.2202,0;9.0557,6.5872,0;9.558,5.7225,0;9.9204,7.0895,0;10.4227,6.2248,0;10.7851,7.5918,0;11.2874,6.7271,0;2.1628,2.5055,0;11.6497,8.0941,0;12.1521,7.2294,0;12.3332,7.9129,0;

Duplicates CHEMBL105822_p0_t1;CHEMBL105822_p7_t1;CHEMBL1204321_m2_p0_t1;CHEMBL1204321_m2_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105822_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105822_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105822_p0_t1.sdf

Formula	C₂₅H₂₈N₃
MW	370.52
InChIKey	VJJIQSGCAFPHBN-DZYJBPPXNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	56
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	8
Unbranched_Chain	7
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.55
logP	5.5494
PSA	52.56
MR	121.759
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	236.54864
PM7_Total_Energy_ev	-3999.68984
PM7_Electronic_Energy_ev	-33685.80687
PM7_Dipole_Debye	48.45682
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.432
PM7_LUMO_Energy_ev	-4.026
PM7_COSMO_Area_square_ang	428.2
PM7_COSMO_Volue_cubic_ang	478.99
PM7_Electron_Affinity_ev	4.026
PM7_Ionization_Energy_ev	9.432
PM7_Energy_Gap_ev	5.406
PM7_Global_Hardness_ev	2.703
PM7_Global_Softness_ev	0.3699593044765076
PM7_Chemical_Potential_ev	-6.729
PM7_Electronigativity_ev	6.729
PM7_Back_Donation_Energy_ev	-0.67575
PM7_Electrophilicity_ev	8.37577524972253
OPENEYE_Name	6-[4-(acridin-9-ylamino)phenyl]hexylammonium
SMILES	c1ccc2c(c1)c(c3ccccc3n2)Nc4ccc(cc4)CCCCCC[NH3+]
Canonical_SMILES	[NH3+]CCCCCCc1ccc(cc1)Nc1c2ccccc2nc2c1cccc2
InChI	1/C25H27N3/c26-18-8-2-1-3-9-19-14-16-20(17-15-19)27-25-21-10-4-6-12-23(21)28-24-13-7-5-11-22(24)25/h4-7,10-17H,1-3,8-9,18,26H2,(H,27,28)/p+1/fC25H28N3/h26-27H/q+1
InChI_3D	1S/C25H27N3/c26-18-8-2-1-3-9-19-14-16-20(17-15-19)27-25-21-10-4-6-12-23(21)28-24-13-7-5-11-22(24)25/h4-7,10-17H,1-3,8-9,18,26H2,(H,27,28)/p+1
AuxInfo	1/1/N:22,23,21,1,2,3,4,24,20,5,6,9,10,7,8,11,12,25,15,18,13,14,16,17,19,28,27,26/E:(4,5)(6,7)(10,11)(12,13)(14,15)(16,17)(21,22)(23,24)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCCNNN+HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;;;s3;d4;d7;s8;d5;s6;s7d8;d9s13;s10s14;s11d12;s13d14;s15;s20;s21;s22;s23;s24;s16d17;s18s19;s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s27;s28;s28;s28;/rC:;5.2154,.0028,0;0,-1.0057,0;5.2158,-1.0053,0;.8679,.5079,0;4.3415,.5094,0;5.8537,3.1456,0;4.9822,4.6458,0;.8679,-1.5033,0;4.3422,-1.5068,0;4.9845,2.6406,0;4.113,4.1409,0;1.7358,0,0;3.4735,.0022,0;5.8481,4.1456,0;1.7371,-1.0057,0;3.4738,-1.0059,0;4.1097,3.1357,0;2.6012,.5067,0;6.7128,4.6479,0;7.5775,5.1502,0;8.4421,5.6525,0;9.3068,6.1548,0;10.1715,6.6571,0;11.0362,7.1595,0;2.6038,-1.5046,0;2.5965,2.2567,0;11.9009,7.6618,0;-.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;6.2877,2.8974,0;4.9815,5.1458,0;.8677,-2.0033,0;4.3417,-2.0068,0;4.9873,2.1407,0;3.68,4.391,0;6.4616,5.0802,0;6.9639,4.2156,0;7.3263,5.5826,0;7.8286,4.7179,0;8.191,6.0849,0;8.6933,5.2202,0;9.0557,6.5872,0;9.558,5.7225,0;9.9204,7.0895,0;10.4227,6.2248,0;10.7851,7.5918,0;11.2874,6.7271,0;2.1628,2.5055,0;11.6497,8.0941,0;12.1521,7.2294,0;12.3332,7.9129,0;
Duplicates	CHEMBL105822_p0_t1;CHEMBL105822_p7_t1;CHEMBL1204321_m2_p0_t1;CHEMBL1204321_m2_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105822_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105822_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105822_p0_t1.sdf