CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107696_p0_t1 (8232)

Formula C₂₆H₂₁N₅O

MW 419.48

InChIKey GGBMJCQIAOHXBN-CYSPOYASNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 57

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 4

HB_Acceptor 2

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.58

logP 6.8567

PSA 106.06

MR 131.816

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 98.36253

PM7_Total_Energy_ev -4702.08333

PM7_Electronic_Energy_ev -39604.80549

PM7_Dipole_Debye 7.2236

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.841

PM7_LUMO_Energy_ev -1.502

PM7_COSMO_Area_square_ang 436.78

PM7_COSMO_Volue_cubic_ang 492.02

PM7_Electron_Affinity_ev 1.502

PM7_Ionization_Energy_ev 7.841

PM7_Energy_Gap_ev 6.339

PM7_Global_Hardness_ev 3.1695

PM7_Global_Softness_ev 0.3155071777882947

PM7_Chemical_Potential_ev -4.6715

PM7_Electronigativity_ev 4.6715

PM7_Back_Donation_Energy_ev -0.792375

PM7_Electrophilicity_ev 3.442642727559552

OPENEYE_Name 4-amino-~{N}-[4-[(2-aminoacridin-9-yl)amino]phenyl]benzamide

SMILES c1ccc2c(c1)c(c3cc(ccc3n2)N)Nc4ccc(cc4)NC(=O)c5ccc(cc5)N

Canonical_SMILES Nc1ccc(cc1)C(=O)Nc1ccc(cc1)Nc1c2ccccc2nc2c1cc(N)cc2

InChI 1/C26H21N5O/c27-17-7-5-16(6-8-17)26(32)30-20-12-10-19(11-13-20)29-25-21-3-1-2-4-23(21)31-24-14-9-18(28)15-22(24)25/h1-15H,27-28H2,(H,29,31)(H,30,32)/f/h29-30H

InChI_3D 1S/C26H21N5O/c27-17-7-5-16(6-8-17)26(32)30-20-12-10-19(11-13-20)29-25-21-3-1-2-4-23(21)31-24-14-9-18(28)15-22(24)25/h1-15H,27-28H2,(H,29,31)(H,30,32)

AuxInfo 1/1/N:1,2,3,6,4,5,8,9,10,11,12,13,14,7,15,18,21,24,22,23,16,17,19,20,25,26,28,29,30,31,27,32/E:(5,6)(7,8)(10,11)(12,13)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;;d4;s5;d7;;;d11;s12;;d3;s15;s4d5;d6s16;s7s17;s8d9;s11d12;s13d14;s10d15;s16d17;s18;s19d20;s21;s24;s22s25;s23s26;d26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s28;s28;s29;s29;s30;s31;/rC:;0,-1.0057,0;.8679,.5079,0;7.5692,7.1502,0;8.4407,5.65,0;.8679,-1.5033,0;4.3422,-1.5068,0;8.4384,7.6552,0;9.3099,6.1549,0;5.2158,-1.0053,0;4.1042,4.1358,0;4.9757,2.6355,0;4.9733,4.6407,0;5.8448,3.1404,0;4.3415,.5094,0;1.7358,0,0;3.4735,.0022,0;7.5748,6.1502,0;1.7371,-1.0057,0;3.4738,-1.0059,0;9.3132,7.1601,0;4.1097,3.1357,0;5.8481,4.1456,0;5.2154,.0028,0;2.6012,.5067,0;6.7101,5.6479,0;2.6038,-1.5046,0;10.1778,7.6624,0;6.0818,.5022,0;2.5965,2.2567,0;6.7128,4.6479,0;5.8427,6.1456,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;7.1352,7.3984,0;8.4413,5.15,0;.8677,-2.0033,0;4.3417,-2.0068,0;8.4356,8.1551,0;9.7429,5.9048,0;5.6486,-1.2557,0;3.6701,4.384,0;4.9763,2.1355,0;4.9705,5.1407,0;6.2778,2.8903,0;4.3406,1.0094,0;10.1765,8.1624,0;10.6115,7.4135,0;6.0821,1.0022,0;6.5146,.2519,0;2.1628,2.5055,0;7.1465,4.3991,0;

Duplicates CHEMBL107696_p0_t1;CHEMBL107696_p7_t1;CHEMBL1204117_m2_p0_t1;CHEMBL1204117_m2_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107696_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107696_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107696_p0_t1.sdf

Formula	C₂₆H₂₁N₅O
MW	419.48
InChIKey	GGBMJCQIAOHXBN-CYSPOYASNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	57
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	4
HB_Acceptor	2
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.58
logP	6.8567
PSA	106.06
MR	131.816
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	98.36253
PM7_Total_Energy_ev	-4702.08333
PM7_Electronic_Energy_ev	-39604.80549
PM7_Dipole_Debye	7.2236
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.841
PM7_LUMO_Energy_ev	-1.502
PM7_COSMO_Area_square_ang	436.78
PM7_COSMO_Volue_cubic_ang	492.02
PM7_Electron_Affinity_ev	1.502
PM7_Ionization_Energy_ev	7.841
PM7_Energy_Gap_ev	6.339
PM7_Global_Hardness_ev	3.1695
PM7_Global_Softness_ev	0.3155071777882947
PM7_Chemical_Potential_ev	-4.6715
PM7_Electronigativity_ev	4.6715
PM7_Back_Donation_Energy_ev	-0.792375
PM7_Electrophilicity_ev	3.442642727559552
OPENEYE_Name	4-amino-~{N}-[4-[(2-aminoacridin-9-yl)amino]phenyl]benzamide
SMILES	c1ccc2c(c1)c(c3cc(ccc3n2)N)Nc4ccc(cc4)NC(=O)c5ccc(cc5)N
Canonical_SMILES	Nc1ccc(cc1)C(=O)Nc1ccc(cc1)Nc1c2ccccc2nc2c1cc(N)cc2
InChI	1/C26H21N5O/c27-17-7-5-16(6-8-17)26(32)30-20-12-10-19(11-13-20)29-25-21-3-1-2-4-23(21)31-24-14-9-18(28)15-22(24)25/h1-15H,27-28H2,(H,29,31)(H,30,32)/f/h29-30H
InChI_3D	1S/C26H21N5O/c27-17-7-5-16(6-8-17)26(32)30-20-12-10-19(11-13-20)29-25-21-3-1-2-4-23(21)31-24-14-9-18(28)15-22(24)25/h1-15H,27-28H2,(H,29,31)(H,30,32)
AuxInfo	1/1/N:1,2,3,6,4,5,8,9,10,11,12,13,14,7,15,18,21,24,22,23,16,17,19,20,25,26,28,29,30,31,27,32/E:(5,6)(7,8)(10,11)(12,13)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;;d4;s5;d7;;;d11;s12;;d3;s15;s4d5;d6s16;s7s17;s8d9;s11d12;s13d14;s10d15;s16d17;s18;s19d20;s21;s24;s22s25;s23s26;d26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s28;s28;s29;s29;s30;s31;/rC:;0,-1.0057,0;.8679,.5079,0;7.5692,7.1502,0;8.4407,5.65,0;.8679,-1.5033,0;4.3422,-1.5068,0;8.4384,7.6552,0;9.3099,6.1549,0;5.2158,-1.0053,0;4.1042,4.1358,0;4.9757,2.6355,0;4.9733,4.6407,0;5.8448,3.1404,0;4.3415,.5094,0;1.7358,0,0;3.4735,.0022,0;7.5748,6.1502,0;1.7371,-1.0057,0;3.4738,-1.0059,0;9.3132,7.1601,0;4.1097,3.1357,0;5.8481,4.1456,0;5.2154,.0028,0;2.6012,.5067,0;6.7101,5.6479,0;2.6038,-1.5046,0;10.1778,7.6624,0;6.0818,.5022,0;2.5965,2.2567,0;6.7128,4.6479,0;5.8427,6.1456,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;7.1352,7.3984,0;8.4413,5.15,0;.8677,-2.0033,0;4.3417,-2.0068,0;8.4356,8.1551,0;9.7429,5.9048,0;5.6486,-1.2557,0;3.6701,4.384,0;4.9763,2.1355,0;4.9705,5.1407,0;6.2778,2.8903,0;4.3406,1.0094,0;10.1765,8.1624,0;10.6115,7.4135,0;6.0821,1.0022,0;6.5146,.2519,0;2.1628,2.5055,0;7.1465,4.3991,0;
Duplicates	CHEMBL107696_p0_t1;CHEMBL107696_p7_t1;CHEMBL1204117_m2_p0_t1;CHEMBL1204117_m2_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107696_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107696_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107696_p0_t1.sdf