CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107856_p0_t1 (8408)

Formula C₂₇H₂₃N₆O₃

MW 479.52

InChIKey IYASMANOBAXIEK-CJZLZKCZNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 59

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 63

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 4.12

logP 6.1679

PSA 139.51

MR 145.267

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 245.47756

PM7_Total_Energy_ev -5619.01741

PM7_Electronic_Energy_ev -48255.90437

PM7_Dipole_Debye 46.12392

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.842

PM7_LUMO_Energy_ev -4.058

PM7_COSMO_Area_square_ang 486.58

PM7_COSMO_Volue_cubic_ang 549.17

PM7_Electron_Affinity_ev 4.058

PM7_Ionization_Energy_ev 9.842

PM7_Energy_Gap_ev 5.784

PM7_Global_Hardness_ev 2.892

PM7_Global_Softness_ev 0.3457814661134163

PM7_Chemical_Potential_ev -6.95

PM7_Electronigativity_ev 6.95

PM7_Back_Donation_Energy_ev -0.723

PM7_Electrophilicity_ev 8.351054633471646

OPENEYE_Name [4-[[4-[(3-nitroacridin-9-yl)amino]phenyl]carbamoylamino]phenyl]methylammonium

SMILES c1ccc2c(c1)c(c3ccc(cc3n2)N(=O)=O)Nc4ccc(cc4)NC(=O)Nc5ccc(cc5)C[NH3+]

Canonical_SMILES [NH3+]Cc1ccc(cc1)NC(=O)Nc1ccc(cc1)Nc1c2ccccc2nc2c1ccc(c2)N(=O)=O

InChI 1/C27H22N6O3/c28-16-17-5-7-19(8-6-17)30-27(34)31-20-11-9-18(10-12-20)29-26-22-3-1-2-4-24(22)32-25-15-21(33(35)36)13-14-23(25)26/h1-15H,16,28H2,(H,29,32)(H2,30,31,34)/p+1/fC27H23N6O3/h28-31H/q+1

InChI_3D 1S/C27H22N6O3/c28-16-17-5-7-19(8-6-17)30-27(34)31-20-11-9-18(10-12-20)29-26-22-3-1-2-4-24(22)32-25-15-21(33(35)36)13-14-23(25)26/h1-15H,16,28H2,(H,29,32)(H2,30,31,34)/p+1

AuxInfo 1/1/N:1,2,3,7,5,6,9,10,11,12,13,14,8,4,15,27,18,21,22,23,24,16,17,19,20,25,26,33,29,30,31,28,32,34,35,36/E:(5,6)(7,8)(9,10)(11,12)(35,36)/F:m/E:m/CRV:33.5/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+OOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2;d4;d5;s6;;;d11;s12;;d3;s4;s5d6;d7s16;s15s17;s11d12;s9d10;s13d14;s8d15;s16d17;;s18;s19d20;s21s25;s22s26;s23s26;s24;s27;d26;d32;d32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s27;s27;s29;s30;s31;s33;s33;s33;/rC:;0,-1.0057,0;.8679,.5079,0;4.3415,.5094,0;11.0582,3.4043,0;10.1947,1.8995,0;.8679,-1.5033,0;5.2154,.0028,0;10.1863,3.9046,0;9.3228,2.3997,0;4.9777,1.8855,0;4.1062,3.3858,0;5.8468,2.3905,0;4.9753,3.8907,0;4.3422,-1.5068,0;1.7358,0,0;3.4735,.0022,0;11.0579,2.4043,0;1.7371,-1.0057,0;3.4738,-1.0059,0;4.1117,2.3857,0;9.3142,3.4048,0;5.8501,3.3956,0;5.2158,-1.0053,0;2.6012,.5067,0;7.5821,3.4002,0;11.9253,1.9066,0;2.6038,-1.5046,0;2.5985,1.5067,0;8.4468,3.9025,0;6.7148,3.8979,0;6.0813,-1.5062,0;12.7926,1.4089,0;7.5848,2.4002,0;6.9478,-1.0071,0;6.0803,-2.5062,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;4.3406,1.0094,0;11.4909,3.6549,0;10.1967,1.3995,0;.8677,-2.0033,0;5.6486,.2525,0;10.1864,4.4046,0;8.8912,2.1473,0;4.9783,1.3855,0;3.6721,3.634,0;6.2798,2.1403,0;4.9725,4.3907,0;4.3417,-2.0068,0;11.6764,1.4729,0;12.1741,2.3403,0;2.1648,1.7555,0;8.4455,4.4025,0;6.7134,4.3979,0;12.5438,.9753,0;13.0415,1.8426,0;13.2263,1.1601,0;

Duplicates CHEMBL107856_p0_t1;CHEMBL107856_p7_t0;CHEMBL107856_p7_t1;CHEMBL1202965_m2_p0_t1;CHEMBL1202965_m2_p7_t0;CHEMBL1202965_m2_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107856_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107856_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107856_p0_t1.sdf

Formula	C₂₇H₂₃N₆O₃
MW	479.52
InChIKey	IYASMANOBAXIEK-CJZLZKCZNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	59
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	63
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	4.12
logP	6.1679
PSA	139.51
MR	145.267
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	245.47756
PM7_Total_Energy_ev	-5619.01741
PM7_Electronic_Energy_ev	-48255.90437
PM7_Dipole_Debye	46.12392
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.842
PM7_LUMO_Energy_ev	-4.058
PM7_COSMO_Area_square_ang	486.58
PM7_COSMO_Volue_cubic_ang	549.17
PM7_Electron_Affinity_ev	4.058
PM7_Ionization_Energy_ev	9.842
PM7_Energy_Gap_ev	5.784
PM7_Global_Hardness_ev	2.892
PM7_Global_Softness_ev	0.3457814661134163
PM7_Chemical_Potential_ev	-6.95
PM7_Electronigativity_ev	6.95
PM7_Back_Donation_Energy_ev	-0.723
PM7_Electrophilicity_ev	8.351054633471646
OPENEYE_Name	[4-[[4-[(3-nitroacridin-9-yl)amino]phenyl]carbamoylamino]phenyl]methylammonium
SMILES	c1ccc2c(c1)c(c3ccc(cc3n2)N(=O)=O)Nc4ccc(cc4)NC(=O)Nc5ccc(cc5)C[NH3+]
Canonical_SMILES	[NH3+]Cc1ccc(cc1)NC(=O)Nc1ccc(cc1)Nc1c2ccccc2nc2c1ccc(c2)N(=O)=O
InChI	1/C27H22N6O3/c28-16-17-5-7-19(8-6-17)30-27(34)31-20-11-9-18(10-12-20)29-26-22-3-1-2-4-24(22)32-25-15-21(33(35)36)13-14-23(25)26/h1-15H,16,28H2,(H,29,32)(H2,30,31,34)/p+1/fC27H23N6O3/h28-31H/q+1
InChI_3D	1S/C27H22N6O3/c28-16-17-5-7-19(8-6-17)30-27(34)31-20-11-9-18(10-12-20)29-26-22-3-1-2-4-24(22)32-25-15-21(33(35)36)13-14-23(25)26/h1-15H,16,28H2,(H,29,32)(H2,30,31,34)/p+1
AuxInfo	1/1/N:1,2,3,7,5,6,9,10,11,12,13,14,8,4,15,27,18,21,22,23,24,16,17,19,20,25,26,33,29,30,31,28,32,34,35,36/E:(5,6)(7,8)(9,10)(11,12)(35,36)/F:m/E:m/CRV:33.5/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+OOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2;d4;d5;s6;;;d11;s12;;d3;s4;s5d6;d7s16;s15s17;s11d12;s9d10;s13d14;s8d15;s16d17;;s18;s19d20;s21s25;s22s26;s23s26;s24;s27;d26;d32;d32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s27;s27;s29;s30;s31;s33;s33;s33;/rC:;0,-1.0057,0;.8679,.5079,0;4.3415,.5094,0;11.0582,3.4043,0;10.1947,1.8995,0;.8679,-1.5033,0;5.2154,.0028,0;10.1863,3.9046,0;9.3228,2.3997,0;4.9777,1.8855,0;4.1062,3.3858,0;5.8468,2.3905,0;4.9753,3.8907,0;4.3422,-1.5068,0;1.7358,0,0;3.4735,.0022,0;11.0579,2.4043,0;1.7371,-1.0057,0;3.4738,-1.0059,0;4.1117,2.3857,0;9.3142,3.4048,0;5.8501,3.3956,0;5.2158,-1.0053,0;2.6012,.5067,0;7.5821,3.4002,0;11.9253,1.9066,0;2.6038,-1.5046,0;2.5985,1.5067,0;8.4468,3.9025,0;6.7148,3.8979,0;6.0813,-1.5062,0;12.7926,1.4089,0;7.5848,2.4002,0;6.9478,-1.0071,0;6.0803,-2.5062,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;4.3406,1.0094,0;11.4909,3.6549,0;10.1967,1.3995,0;.8677,-2.0033,0;5.6486,.2525,0;10.1864,4.4046,0;8.8912,2.1473,0;4.9783,1.3855,0;3.6721,3.634,0;6.2798,2.1403,0;4.9725,4.3907,0;4.3417,-2.0068,0;11.6764,1.4729,0;12.1741,2.3403,0;2.1648,1.7555,0;8.4455,4.4025,0;6.7134,4.3979,0;12.5438,.9753,0;13.0415,1.8426,0;13.2263,1.1601,0;
Duplicates	CHEMBL107856_p0_t1;CHEMBL107856_p7_t0;CHEMBL107856_p7_t1;CHEMBL1202965_m2_p0_t1;CHEMBL1202965_m2_p7_t0;CHEMBL1202965_m2_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107856_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107856_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107856_p0_t1.sdf