CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108432 (9021)

Formula C₂₇H₂₀N₂

MW 372.47

InChIKey PERKXVZYLUAPPN-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 29

Number_Rings 5

Number_Bonds 53

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 6.8

logP 7.375

PSA 24.92

MR 124.163

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 147.4958

PM7_Total_Energy_ev -3956.53541

PM7_Electronic_Energy_ev -32483.27742

PM7_Dipole_Debye 2.40152

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.207

PM7_LUMO_Energy_ev -1.653

PM7_COSMO_Area_square_ang 406.73

PM7_COSMO_Volue_cubic_ang 458.39

PM7_Electron_Affinity_ev 1.653

PM7_Ionization_Energy_ev 8.207

PM7_Energy_Gap_ev 6.554

PM7_Global_Hardness_ev 3.277

PM7_Global_Softness_ev 0.3051571559353067

PM7_Chemical_Potential_ev -4.93

PM7_Electronigativity_ev 4.93

PM7_Back_Donation_Energy_ev -0.81925

PM7_Electrophilicity_ev 3.7084070796460176

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

SMILES c1ccc(cc1)C=Cc2ccc(cc2)Nc3c4ccccc4nc5c3cccc5

Canonical_SMILES c1ccc(cc1)/C=C/c1ccc(cc1)Nc1c2ccccc2nc2c1cccc2

InChI 1/C27H20N2/c1-2-8-20(9-3-1)14-15-21-16-18-22(19-17-21)28-27-23-10-4-6-12-25(23)29-26-13-7-5-11-24(26)27/h1-19H,(H,28,29)/f/h28H

InChI_3D 1S/C27H20N2/c1-2-8-20(9-3-1)14-15-21-16-18-22(19-17-21)28-27-23-10-4-6-12-25(23)29-26-13-7-5-11-24(26)27/h1-19H,(H,28,29)/b15-14+

AuxInfo 1/1/N:1,4,5,2,3,6,7,10,11,8,9,14,15,26,27,12,13,16,17,20,21,24,18,19,22,23,25,29,28/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(16,17)(18,19)(23,24)(25,26)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s3;s2;d3;s4;d5;;;s6;d7;d12;s13;d8;s9;d10s11;s12d13;d14s18;s15s19;s16d17;s18d19;s20;s21w26;s22d23;s24s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s26;s27;s29;/rC:9.3132,7.1601,0;;5.2154,.0028,0;9.3187,6.16,0;8.4472,7.6603,0;0,-1.0057,0;5.2158,-1.0053,0;.8679,.5079,0;4.3415,.5094,0;8.4495,5.6551,0;7.578,7.1553,0;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;7.5748,6.1502,0;5.8481,4.1456,0;1.7371,-1.0057,0;3.4738,-1.0059,0;4.1097,3.1357,0;2.6012,.5067,0;6.7101,5.6479,0;6.7128,4.6479,0;2.6038,-1.5046,0;2.5965,2.2567,0;9.7455,7.4112,0;-.4337,.2487,0;5.6486,.2525,0;9.7528,5.9118,0;8.4466,8.1603,0;-.4326,-1.2564,0;5.6486,-1.2557,0;.8679,1.0079,0;4.3406,1.0094,0;8.4524,5.1551,0;7.1451,7.4055,0;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;6.2764,5.8967,0;7.1465,4.3991,0;2.1628,2.5055,0;

Duplicates CHEMBL108432;CHEMBL353542;CHEMBL1202980_m2

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108432.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108432.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108432.sdf

Formula	C₂₇H₂₀N₂
MW	372.47
InChIKey	PERKXVZYLUAPPN-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	29
Number_Rings	5
Number_Bonds	53
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	6.8
logP	7.375
PSA	24.92
MR	124.163
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	147.4958
PM7_Total_Energy_ev	-3956.53541
PM7_Electronic_Energy_ev	-32483.27742
PM7_Dipole_Debye	2.40152
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.207
PM7_LUMO_Energy_ev	-1.653
PM7_COSMO_Area_square_ang	406.73
PM7_COSMO_Volue_cubic_ang	458.39
PM7_Electron_Affinity_ev	1.653
PM7_Ionization_Energy_ev	8.207
PM7_Energy_Gap_ev	6.554
PM7_Global_Hardness_ev	3.277
PM7_Global_Softness_ev	0.3051571559353067
PM7_Chemical_Potential_ev	-4.93
PM7_Electronigativity_ev	4.93
PM7_Back_Donation_Energy_ev	-0.81925
PM7_Electrophilicity_ev	3.7084070796460176
OPENEYE_Name	~{N}-[4-[(~{E})-styryl]phenyl]acridin-9-amine
SMILES	c1ccc(cc1)C=Cc2ccc(cc2)Nc3c4ccccc4nc5c3cccc5
Canonical_SMILES	c1ccc(cc1)/C=C/c1ccc(cc1)Nc1c2ccccc2nc2c1cccc2
InChI	1/C27H20N2/c1-2-8-20(9-3-1)14-15-21-16-18-22(19-17-21)28-27-23-10-4-6-12-25(23)29-26-13-7-5-11-24(26)27/h1-19H,(H,28,29)/f/h28H
InChI_3D	1S/C27H20N2/c1-2-8-20(9-3-1)14-15-21-16-18-22(19-17-21)28-27-23-10-4-6-12-25(23)29-26-13-7-5-11-24(26)27/h1-19H,(H,28,29)/b15-14+
AuxInfo	1/1/N:1,4,5,2,3,6,7,10,11,8,9,14,15,26,27,12,13,16,17,20,21,24,18,19,22,23,25,29,28/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(16,17)(18,19)(23,24)(25,26)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s3;s2;d3;s4;d5;;;s6;d7;d12;s13;d8;s9;d10s11;s12d13;d14s18;s15s19;s16d17;s18d19;s20;s21w26;s22d23;s24s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s26;s27;s29;/rC:9.3132,7.1601,0;;5.2154,.0028,0;9.3187,6.16,0;8.4472,7.6603,0;0,-1.0057,0;5.2158,-1.0053,0;.8679,.5079,0;4.3415,.5094,0;8.4495,5.6551,0;7.578,7.1553,0;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;7.5748,6.1502,0;5.8481,4.1456,0;1.7371,-1.0057,0;3.4738,-1.0059,0;4.1097,3.1357,0;2.6012,.5067,0;6.7101,5.6479,0;6.7128,4.6479,0;2.6038,-1.5046,0;2.5965,2.2567,0;9.7455,7.4112,0;-.4337,.2487,0;5.6486,.2525,0;9.7528,5.9118,0;8.4466,8.1603,0;-.4326,-1.2564,0;5.6486,-1.2557,0;.8679,1.0079,0;4.3406,1.0094,0;8.4524,5.1551,0;7.1451,7.4055,0;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;6.2764,5.8967,0;7.1465,4.3991,0;2.1628,2.5055,0;
Duplicates	CHEMBL108432;CHEMBL353542;CHEMBL1202980_m2
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108432.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108432.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108432.sdf