CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106103_p0 (6405)

Formula C₂₄H₂₅N₃

MW 355.48

InChIKey GFFKPQFXNQATFR-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 7

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.06

logP 6.5764

PSA 50.94

MR 115.694

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 92.88349

PM7_Total_Energy_ev -3842.85061

PM7_Electronic_Energy_ev -31674.30399

PM7_Dipole_Debye 4.4362

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.185

PM7_LUMO_Energy_ev -1.597

PM7_COSMO_Area_square_ang 405.54

PM7_COSMO_Volue_cubic_ang 452.37

PM7_Electron_Affinity_ev 1.597

PM7_Ionization_Energy_ev 8.185

PM7_Energy_Gap_ev 6.588

PM7_Global_Hardness_ev 3.294

PM7_Global_Softness_ev 0.3035822707953855

PM7_Chemical_Potential_ev -4.891

PM7_Electronigativity_ev 4.891

PM7_Back_Donation_Energy_ev -0.8235

PM7_Electrophilicity_ev 3.631129477838494

OPENEYE_Name ~{N}-[4-(5-aminopentyl)phenyl]acridin-9-amine

SMILES c1ccc2c(c1)c(c3ccccc3n2)Nc4ccc(cc4)CCCCCN

Canonical_SMILES NCCCCCc1ccc(cc1)Nc1c2ccccc2nc2c1cccc2

InChI 1/C24H25N3/c25-17-7-1-2-8-18-13-15-19(16-14-18)26-24-20-9-3-5-11-22(20)27-23-12-6-4-10-21(23)24/h3-6,9-16H,1-2,7-8,17,25H2,(H,26,27)/f/h26H

InChI_3D 1S/C24H25N3/c25-17-7-1-2-8-18-13-15-19(16-14-18)26-24-20-9-3-5-11-22(20)27-23-12-6-4-10-21(23)24/h3-6,9-16H,1-2,7-8,17,25H2,(H,26,27)

AuxInfo 1/1/N:22,21,1,2,3,4,23,20,5,6,9,10,7,8,11,12,24,15,18,13,14,16,17,19,26,27,25/E:(3,4)(5,6)(9,10)(11,12)(13,14)(15,16)(20,21)(22,23)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCCCCNNNHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;;;s3;d4;d7;s8;d5;s6;s7d8;d9s13;s10s14;s11d12;s13d14;s15;s20;s21;s22;s23;s16d17;s24;s18s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s26;s26;s27;/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;2.6038,-1.5046,0;11.0362,7.1595,0;2.5965,2.2567,0;-.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;9.558,5.7225,0;9.0557,6.5872,0;10.4227,6.2248,0;9.9204,7.0895,0;11.4699,6.9106,0;11.0349,7.6595,0;2.1628,2.5055,0;

Duplicates CHEMBL106103_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106103_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106103_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106103_p0.sdf

Formula	C₂₄H₂₅N₃
MW	355.48
InChIKey	GFFKPQFXNQATFR-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	7
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.06
logP	6.5764
PSA	50.94
MR	115.694
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	92.88349
PM7_Total_Energy_ev	-3842.85061
PM7_Electronic_Energy_ev	-31674.30399
PM7_Dipole_Debye	4.4362
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.185
PM7_LUMO_Energy_ev	-1.597
PM7_COSMO_Area_square_ang	405.54
PM7_COSMO_Volue_cubic_ang	452.37
PM7_Electron_Affinity_ev	1.597
PM7_Ionization_Energy_ev	8.185
PM7_Energy_Gap_ev	6.588
PM7_Global_Hardness_ev	3.294
PM7_Global_Softness_ev	0.3035822707953855
PM7_Chemical_Potential_ev	-4.891
PM7_Electronigativity_ev	4.891
PM7_Back_Donation_Energy_ev	-0.8235
PM7_Electrophilicity_ev	3.631129477838494
OPENEYE_Name	~{N}-[4-(5-aminopentyl)phenyl]acridin-9-amine
SMILES	c1ccc2c(c1)c(c3ccccc3n2)Nc4ccc(cc4)CCCCCN
Canonical_SMILES	NCCCCCc1ccc(cc1)Nc1c2ccccc2nc2c1cccc2
InChI	1/C24H25N3/c25-17-7-1-2-8-18-13-15-19(16-14-18)26-24-20-9-3-5-11-22(20)27-23-12-6-4-10-21(23)24/h3-6,9-16H,1-2,7-8,17,25H2,(H,26,27)/f/h26H
InChI_3D	1S/C24H25N3/c25-17-7-1-2-8-18-13-15-19(16-14-18)26-24-20-9-3-5-11-22(20)27-23-12-6-4-10-21(23)24/h3-6,9-16H,1-2,7-8,17,25H2,(H,26,27)
AuxInfo	1/1/N:22,21,1,2,3,4,23,20,5,6,9,10,7,8,11,12,24,15,18,13,14,16,17,19,26,27,25/E:(3,4)(5,6)(9,10)(11,12)(13,14)(15,16)(20,21)(22,23)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCCCCNNNHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;;;s3;d4;d7;s8;d5;s6;s7d8;d9s13;s10s14;s11d12;s13d14;s15;s20;s21;s22;s23;s16d17;s24;s18s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s26;s26;s27;/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;2.6038,-1.5046,0;11.0362,7.1595,0;2.5965,2.2567,0;-.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;9.558,5.7225,0;9.0557,6.5872,0;10.4227,6.2248,0;9.9204,7.0895,0;11.4699,6.9106,0;11.0349,7.6595,0;2.1628,2.5055,0;
Duplicates	CHEMBL106103_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106103_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106103_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106103_p0.sdf