CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105804_p0 (6045)

Formula C₂₃H₂₃N₃

MW 341.45

InChIKey QQCSYMWRVVBTMH-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 6

Unbranched_Chain 5

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 0

XLogP3 0

XLogP 4.56

logP 6.1863

PSA 50.94

MR 110.887

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 97.81305

PM7_Total_Energy_ev -3692.89144

PM7_Electronic_Energy_ev -30038.09633

PM7_Dipole_Debye 3.95666

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.193

PM7_LUMO_Energy_ev -1.605

PM7_COSMO_Area_square_ang 385.72

PM7_COSMO_Volue_cubic_ang 431.08

PM7_Electron_Affinity_ev 1.605

PM7_Ionization_Energy_ev 8.193

PM7_Energy_Gap_ev 6.588

PM7_Global_Hardness_ev 3.294

PM7_Global_Softness_ev 0.3035822707953855

PM7_Chemical_Potential_ev -4.899

PM7_Electronigativity_ev 4.899

PM7_Back_Donation_Energy_ev -0.8235

PM7_Electrophilicity_ev 3.6430177595628415

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

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

Canonical_SMILES NCCCCc1ccc(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)/f/h25H

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)

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:49nCCCCCCCCCCCCCCCCCCCCCCCNNNHHHHHHHHHHHHHHHHHHHHHHH/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;/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;2.6038,-1.5046,0;10.1715,6.6571,0;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;9.0557,6.5872,0;9.558,5.7225,0;10.1702,7.1571,0;10.6052,6.4083,0;2.1628,2.5055,0;

Duplicates CHEMBL105804_p0;CHEMBL1202982_m2_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105804_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105804_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105804_p0.sdf

Formula	C₂₃H₂₃N₃
MW	341.45
InChIKey	QQCSYMWRVVBTMH-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	6
Unbranched_Chain	5
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	0
XLogP3	0
XLogP	4.56
logP	6.1863
PSA	50.94
MR	110.887
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	97.81305
PM7_Total_Energy_ev	-3692.89144
PM7_Electronic_Energy_ev	-30038.09633
PM7_Dipole_Debye	3.95666
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.193
PM7_LUMO_Energy_ev	-1.605
PM7_COSMO_Area_square_ang	385.72
PM7_COSMO_Volue_cubic_ang	431.08
PM7_Electron_Affinity_ev	1.605
PM7_Ionization_Energy_ev	8.193
PM7_Energy_Gap_ev	6.588
PM7_Global_Hardness_ev	3.294
PM7_Global_Softness_ev	0.3035822707953855
PM7_Chemical_Potential_ev	-4.899
PM7_Electronigativity_ev	4.899
PM7_Back_Donation_Energy_ev	-0.8235
PM7_Electrophilicity_ev	3.6430177595628415
OPENEYE_Name	~{N}-[4-(4-aminobutyl)phenyl]acridin-9-amine
SMILES	c1ccc2c(c1)c(c3ccccc3n2)Nc4ccc(cc4)CCCCN
Canonical_SMILES	NCCCCc1ccc(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)/f/h25H
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)
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:49nCCCCCCCCCCCCCCCCCCCCCCCNNNHHHHHHHHHHHHHHHHHHHHHHH/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;/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;2.6038,-1.5046,0;10.1715,6.6571,0;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;9.0557,6.5872,0;9.558,5.7225,0;10.1702,7.1571,0;10.6052,6.4083,0;2.1628,2.5055,0;
Duplicates	CHEMBL105804_p0;CHEMBL1202982_m2_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105804_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105804_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105804_p0.sdf