CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105804_p7 (6046)

Formula C₂₃H₂₄N₃

MW 342.46

InChIKey QQCSYMWRVVBTMH-ZHMTXYOANA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 50

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 6

Unbranched_Chain 5

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 0

XLogP3 0

XLogP 4.56

logP 4.7692

PSA 52.56

MR 112.145

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 246.37447

PM7_Total_Energy_ev -3699.77579

PM7_Electronic_Energy_ev -30302.49406

PM7_Dipole_Debye 40.35668

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.717

PM7_LUMO_Energy_ev -3.987

PM7_COSMO_Area_square_ang 388.13

PM7_COSMO_Volue_cubic_ang 433.42

PM7_Electron_Affinity_ev 3.987

PM7_Ionization_Energy_ev 9.717

PM7_Energy_Gap_ev 5.73

PM7_Global_Hardness_ev 2.865

PM7_Global_Softness_ev 0.34904013961605584

PM7_Chemical_Potential_ev -6.852

PM7_Electronigativity_ev 6.852

PM7_Back_Donation_Energy_ev -0.71625

PM7_Electrophilicity_ev 8.19370052356021

OPENEYE_Name 4-[4-(acridin-9-ylamino)phenyl]butylammonium

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

Canonical_SMILES [NH3+]CCCCc1ccc(cc1)Nc1c2ccccc2nc2c1cccc2

InChI 1/C23H23N3/c24-16-6-5-7-17-12-14-18(15-13-17)25-23-19-8-1-3-10-21(19)26-22-11-4-2-9-20(22)23/h1-4,8-15H,5-7,16,24H2,(H,25,26)/p+1/fC23H24N3/h24-25H/q+1

InChI_3D 1S/C23H23N3/c24-16-6-5-7-17-12-14-18(15-13-17)25-23-19-8-1-3-10-21(19)26-22-11-4-2-9-20(22)23/h1-4,8-15H,5-7,16,24H2,(H,25,26)/p+1

AuxInfo 1/1/N:1,2,3,4,21,22,20,5,6,9,10,7,8,11,12,23,15,18,13,14,16,17,19,25,26,24/E:(1,2)(3,4)(8,9)(10,11)(12,13)(14,15)(19,20)(21,22)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCCCCNN+NHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;;;s3;d4;d7;s8;d5;s6;s7d8;d9s13;s10s14;s11d12;s13d14;s15;s20;s21;s22;s16d17;s23;s18s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s21;s21;s22;s22;s23;s23;s25;s25;s26;s25;/rC:;5.2154,.0028,0;0,-1.0057,0;5.2158,-1.0053,0;.8679,.5079,0;4.3415,.5094,0;5.2051,2.7688,0;4.3336,4.2691,0;.8679,-1.5033,0;4.3422,-1.5068,0;4.336,2.2639,0;3.4645,3.7641,0;1.7358,0,0;3.4735,.0022,0;5.1996,3.7689,0;1.7371,-1.0057,0;3.4738,-1.0059,0;3.4612,2.759,0;2.6012,.5067,0;6.0643,4.2712,0;6.9289,4.7735,0;7.7936,5.2758,0;8.6583,5.7781,0;2.6038,-1.5046,0;9.523,6.2804,0;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;5.6392,2.5206,0;4.333,4.7691,0;.8677,-2.0033,0;4.3417,-2.0068,0;4.3388,1.7639,0;3.0315,4.0143,0;5.8131,4.7035,0;6.3154,3.8388,0;6.6778,5.2058,0;7.1801,4.3411,0;7.5425,5.7081,0;8.0448,4.8434,0;8.4072,6.2104,0;8.9095,5.3458,0;9.2719,6.7128,0;9.7742,5.8481,0;2.1628,2.5055,0;9.9553,6.5316,0;

Duplicates CHEMBL105804_p7;CHEMBL1202982_m2_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105804_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105804_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105804_p7.sdf

Formula	C₂₃H₂₄N₃
MW	342.46
InChIKey	QQCSYMWRVVBTMH-ZHMTXYOANA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	50
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	6
Unbranched_Chain	5
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	0
XLogP3	0
XLogP	4.56
logP	4.7692
PSA	52.56
MR	112.145
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	246.37447
PM7_Total_Energy_ev	-3699.77579
PM7_Electronic_Energy_ev	-30302.49406
PM7_Dipole_Debye	40.35668
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.717
PM7_LUMO_Energy_ev	-3.987
PM7_COSMO_Area_square_ang	388.13
PM7_COSMO_Volue_cubic_ang	433.42
PM7_Electron_Affinity_ev	3.987
PM7_Ionization_Energy_ev	9.717
PM7_Energy_Gap_ev	5.73
PM7_Global_Hardness_ev	2.865
PM7_Global_Softness_ev	0.34904013961605584
PM7_Chemical_Potential_ev	-6.852
PM7_Electronigativity_ev	6.852
PM7_Back_Donation_Energy_ev	-0.71625
PM7_Electrophilicity_ev	8.19370052356021
OPENEYE_Name	4-[4-(acridin-9-ylamino)phenyl]butylammonium
SMILES	c1ccc2c(c1)c(c3ccccc3n2)Nc4ccc(cc4)CCCC[NH3+]
Canonical_SMILES	[NH3+]CCCCc1ccc(cc1)Nc1c2ccccc2nc2c1cccc2
InChI	1/C23H23N3/c24-16-6-5-7-17-12-14-18(15-13-17)25-23-19-8-1-3-10-21(19)26-22-11-4-2-9-20(22)23/h1-4,8-15H,5-7,16,24H2,(H,25,26)/p+1/fC23H24N3/h24-25H/q+1
InChI_3D	1S/C23H23N3/c24-16-6-5-7-17-12-14-18(15-13-17)25-23-19-8-1-3-10-21(19)26-22-11-4-2-9-20(22)23/h1-4,8-15H,5-7,16,24H2,(H,25,26)/p+1
AuxInfo	1/1/N:1,2,3,4,21,22,20,5,6,9,10,7,8,11,12,23,15,18,13,14,16,17,19,25,26,24/E:(1,2)(3,4)(8,9)(10,11)(12,13)(14,15)(19,20)(21,22)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCCCCNN+NHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;;;s3;d4;d7;s8;d5;s6;s7d8;d9s13;s10s14;s11d12;s13d14;s15;s20;s21;s22;s16d17;s23;s18s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s21;s21;s22;s22;s23;s23;s25;s25;s26;s25;/rC:;5.2154,.0028,0;0,-1.0057,0;5.2158,-1.0053,0;.8679,.5079,0;4.3415,.5094,0;5.2051,2.7688,0;4.3336,4.2691,0;.8679,-1.5033,0;4.3422,-1.5068,0;4.336,2.2639,0;3.4645,3.7641,0;1.7358,0,0;3.4735,.0022,0;5.1996,3.7689,0;1.7371,-1.0057,0;3.4738,-1.0059,0;3.4612,2.759,0;2.6012,.5067,0;6.0643,4.2712,0;6.9289,4.7735,0;7.7936,5.2758,0;8.6583,5.7781,0;2.6038,-1.5046,0;9.523,6.2804,0;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;5.6392,2.5206,0;4.333,4.7691,0;.8677,-2.0033,0;4.3417,-2.0068,0;4.3388,1.7639,0;3.0315,4.0143,0;5.8131,4.7035,0;6.3154,3.8388,0;6.6778,5.2058,0;7.1801,4.3411,0;7.5425,5.7081,0;8.0448,4.8434,0;8.4072,6.2104,0;8.9095,5.3458,0;9.2719,6.7128,0;9.7742,5.8481,0;2.1628,2.5055,0;9.9553,6.5316,0;
Duplicates	CHEMBL105804_p7;CHEMBL1202982_m2_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105804_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105804_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105804_p7.sdf