CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106525_p7 (6889)

Formula C₂₄H₂₅N₄

MW 369.49

InChIKey QZKGUNQLVFEEBA-GONBVLDKNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 53

Number_Heavy_Atoms 28

Number_Rings 5

Number_Bonds 57

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.74

logP 5.1735

PSA 32.6

MR 126.015

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 271.68009

PM7_Total_Energy_ev -4021.62476

PM7_Electronic_Energy_ev -34632.78038

PM7_Dipole_Debye 30.18868

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.068

PM7_LUMO_Energy_ev -3.94

PM7_COSMO_Area_square_ang 397.74

PM7_COSMO_Volue_cubic_ang 460.42

PM7_Electron_Affinity_ev 3.94

PM7_Ionization_Energy_ev 10.068

PM7_Energy_Gap_ev 6.128

PM7_Global_Hardness_ev 3.064

PM7_Global_Softness_ev 0.3263707571801567

PM7_Chemical_Potential_ev -7.004

PM7_Electronigativity_ev 7.004

PM7_Back_Donation_Energy_ev -0.766

PM7_Electrophilicity_ev 8.00522454308094

OPENEYE_Name ~{N}-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]acridin-9-amine

SMILES c1ccc2c(c1)c(c3ccccc3n2)Nc4ccc(cc4)N5CC[NH+](CC5)C

Canonical_SMILES C[NH+]1CCN(CC1)c1ccc(cc1)Nc1c2ccccc2nc2c1cccc2

InChI 1/C24H24N4/c1-27-14-16-28(17-15-27)19-12-10-18(11-13-19)25-24-20-6-2-4-8-22(20)26-23-9-5-3-7-21(23)24/h2-13H,14-17H2,1H3,(H,25,26)/p+1/fC24H25N4/h25,27H/q+1

InChI_3D 1S/C24H24N4/c1-27-14-16-28(17-15-27)19-12-10-18(11-13-19)25-24-20-6-2-4-8-22(20)26-23-9-5-3-7-21(23)24/h2-13H,14-17H2,1H3,(H,25,26)/p+1

AuxInfo 1/1/N:24,1,2,3,4,5,6,7,8,11,12,9,10,22,23,20,21,18,17,13,14,15,16,19,28,25,27,26/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(20,21)(22,23)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCCCNNN+NHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;s3;d4;;;d9;s10;d5;s6;d7s13;s8s14;s9d10;s11d12;s13d14;;;s20;s21;;s15d16;s17s20s21;s22s23s24;s18s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s28;s27;/rC:;5.2154,.0028,0;0,-1.0057,0;5.2158,-1.0053,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;4.3422,-1.5068,0;5.8537,3.1456,0;4.9822,4.6458,0;4.9845,2.6406,0;4.113,4.1409,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;5.8481,4.1456,0;4.1097,3.1357,0;2.6012,.5067,0;6.7073,5.6479,0;7.5787,4.1478,0;7.5764,6.1528,0;8.4478,4.6527,0;9.0419,7.3048,0;2.6038,-1.5046,0;6.7128,4.6479,0;8.451,5.6576,0;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;.8677,-2.0033,0;4.3417,-2.0068,0;6.2877,2.8974,0;4.9815,5.1458,0;4.9873,2.1407,0;3.68,4.391,0;6.2153,5.5588,0;6.5346,6.1171,0;7.9008,3.7654,0;7.2577,3.7645,0;7.2533,6.5343,0;7.8953,6.5379,0;8.9404,4.7389,0;8.6192,4.183,0;8.5713,7.4737,0;9.5126,7.136,0;9.2108,7.7755,0;2.1628,2.5055,0;8.9434,5.5712,0;

Duplicates CHEMBL106525_p7;CHEMBL3277408_m2_p7;CHEMBL5076314_m1_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106525_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106525_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106525_p7.sdf

Formula	C₂₄H₂₅N₄
MW	369.49
InChIKey	QZKGUNQLVFEEBA-GONBVLDKNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	53
Number_Heavy_Atoms	28
Number_Rings	5
Number_Bonds	57
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.74
logP	5.1735
PSA	32.6
MR	126.015
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	271.68009
PM7_Total_Energy_ev	-4021.62476
PM7_Electronic_Energy_ev	-34632.78038
PM7_Dipole_Debye	30.18868
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.068
PM7_LUMO_Energy_ev	-3.94
PM7_COSMO_Area_square_ang	397.74
PM7_COSMO_Volue_cubic_ang	460.42
PM7_Electron_Affinity_ev	3.94
PM7_Ionization_Energy_ev	10.068
PM7_Energy_Gap_ev	6.128
PM7_Global_Hardness_ev	3.064
PM7_Global_Softness_ev	0.3263707571801567
PM7_Chemical_Potential_ev	-7.004
PM7_Electronigativity_ev	7.004
PM7_Back_Donation_Energy_ev	-0.766
PM7_Electrophilicity_ev	8.00522454308094
OPENEYE_Name	~{N}-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]acridin-9-amine
SMILES	c1ccc2c(c1)c(c3ccccc3n2)Nc4ccc(cc4)N5CC[NH+](CC5)C
Canonical_SMILES	C[NH+]1CCN(CC1)c1ccc(cc1)Nc1c2ccccc2nc2c1cccc2
InChI	1/C24H24N4/c1-27-14-16-28(17-15-27)19-12-10-18(11-13-19)25-24-20-6-2-4-8-22(20)26-23-9-5-3-7-21(23)24/h2-13H,14-17H2,1H3,(H,25,26)/p+1/fC24H25N4/h25,27H/q+1
InChI_3D	1S/C24H24N4/c1-27-14-16-28(17-15-27)19-12-10-18(11-13-19)25-24-20-6-2-4-8-22(20)26-23-9-5-3-7-21(23)24/h2-13H,14-17H2,1H3,(H,25,26)/p+1
AuxInfo	1/1/N:24,1,2,3,4,5,6,7,8,11,12,9,10,22,23,20,21,18,17,13,14,15,16,19,28,25,27,26/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(20,21)(22,23)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCCCNNN+NHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;s3;d4;;;d9;s10;d5;s6;d7s13;s8s14;s9d10;s11d12;s13d14;;;s20;s21;;s15d16;s17s20s21;s22s23s24;s18s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s28;s27;/rC:;5.2154,.0028,0;0,-1.0057,0;5.2158,-1.0053,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;4.3422,-1.5068,0;5.8537,3.1456,0;4.9822,4.6458,0;4.9845,2.6406,0;4.113,4.1409,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;5.8481,4.1456,0;4.1097,3.1357,0;2.6012,.5067,0;6.7073,5.6479,0;7.5787,4.1478,0;7.5764,6.1528,0;8.4478,4.6527,0;9.0419,7.3048,0;2.6038,-1.5046,0;6.7128,4.6479,0;8.451,5.6576,0;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;.8677,-2.0033,0;4.3417,-2.0068,0;6.2877,2.8974,0;4.9815,5.1458,0;4.9873,2.1407,0;3.68,4.391,0;6.2153,5.5588,0;6.5346,6.1171,0;7.9008,3.7654,0;7.2577,3.7645,0;7.2533,6.5343,0;7.8953,6.5379,0;8.9404,4.7389,0;8.6192,4.183,0;8.5713,7.4737,0;9.5126,7.136,0;9.2108,7.7755,0;2.1628,2.5055,0;8.9434,5.5712,0;
Duplicates	CHEMBL106525_p7;CHEMBL3277408_m2_p7;CHEMBL5076314_m1_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106525_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106525_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106525_p7.sdf