CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102333_p7 (2493)

Formula C₃₃H₂₈N₇O₂

MW 554.63

InChIKey HAWXDNUKMOLILE-WUYKUVGUNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 70

Number_Heavy_Atoms 42

Number_Rings 8

Number_Bonds 77

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 3.63

logP 3.3755

PSA 97.24

MR 170.392

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 235.10377

PM7_Total_Energy_ev -6316.52325

PM7_Electronic_Energy_ev -73509.68556

PM7_Dipole_Debye 15.2151

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.017

PM7_LUMO_Energy_ev -3.501

PM7_COSMO_Area_square_ang 428.62

PM7_COSMO_Volue_cubic_ang 648.02

PM7_Electron_Affinity_ev 3.501

PM7_Ionization_Energy_ev 11.017

PM7_Energy_Gap_ev 7.516

PM7_Global_Hardness_ev 3.758

PM7_Global_Softness_ev 0.2660989888238425

PM7_Chemical_Potential_ev -7.259

PM7_Electronigativity_ev 7.259

PM7_Back_Donation_Energy_ev -0.9395

PM7_Electrophilicity_ev 7.010787786056413

OPENEYE_Name methyl-bis[2-[(8-oxo-1,14-diazatetracyclo[7.6.1.0^{2,7}.0^{13,16}]hexadeca-2,4,6,9,11,13(16),14-heptaen-10-yl)amino]ethyl]ammonium

SMILES c1ccc2c(c1)c(=O)c3c4n2cnc4ccc3NCC[NH+](C)CCNc5ccc6c7c5c(=O)c8ccccc8n7cn6

Canonical_SMILES C[NH+](CCNc1ccc2c3c1c(=O)c1ccccc1n3cn2)CCNc1ccc2c3c1c(=O)c1ccccc1n3cn2

InChI 1/C33H27N7O2/c1-38(16-14-34-22-10-12-24-30-28(22)32(41)20-6-2-4-8-26(20)39(30)18-36-24)17-15-35-23-11-13-25-31-29(23)33(42)21-7-3-5-9-27(21)40(31)19-37-25/h2-13,18-19,34-35H,14-17H2,1H3/p+1/fC33H28N7O2/h38H/q+1

InChI_3D 1S/C33H27N7O2/c1-38(16-14-34-22-10-12-24-30-28(22)32(41)20-6-2-4-8-26(20)39(30)18-36-24)17-15-35-23-11-13-25-31-29(23)33(42)21-7-3-5-9-27(21)40(31)19-37-25/h2-13,18-19,34-35H,14-17H2,1H3/p+1

AuxInfo 1/1/N:29,1,2,3,4,5,6,9,10,11,12,7,8,30,31,32,33,13,14,15,16,25,26,19,20,23,24,17,18,21,22,27,28,38,39,34,35,40,36,37,41,42/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)(24,25)(26,27)(28,29)(30,31)(32,33)(34,35)(36,37)(39,40)(41,42)/F:m/E:m/rA:70nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;;s3;s4;d7;d8;;;d5;d6;;;s7;s8;s17d19;s18d20;d9s15;d10s16;s11d17;s12d18;s15s17;s16s18;;;;s30;s31;d13s19;d14s20;s13s21s23;s14s22s24;s25s30;s26s31;s29s32s33;d27;d28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s29;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s38;s39;s40;/rC:;13.8874,-6.009,0;0,1.007,0;13.8874,-7.016,0;.8691,-.4983,0;13.0183,-5.5107,0;5.2226,1.0098,0;8.6648,-7.0188,0;.8691,1.5157,0;13.0183,-7.5247,0;5.223,.0004,0;8.6644,-6.0094,0;2.6058,2.5232,0;11.2816,-8.5321,0;1.7395,0,0;12.1479,-6.009,0;3.4786,-.0002,0;10.4088,-6.0088,0;4.3519,1.5015,0;9.5355,-7.5105,0;3.4778,1.0036,0;10.4096,-7.0126,0;1.7382,1.007,0;12.1492,-7.0159,0;4.3482,-.5018,0;9.5392,-5.5072,0;2.6073,-.4996,0;11.2801,-5.5094,0;6.4428,-3.87,0;5.2127,-2.0027,0;8.6747,-4.0063,0;6.0782,-2.5036,0;7.8092,-3.5054,0;4.3605,2.5122,0;9.5269,-8.5211,0;2.6048,1.5144,0;11.2826,-7.5233,0;4.3472,-1.5018,0;9.5402,-4.5072,0;6.9437,-3.0045,0;2.6063,-1.4996,0;11.2811,-4.5094,0;-.4326,-.2507,0;14.32,-5.7583,0;-.4338,1.2557,0;14.3212,-7.2647,0;.8689,-.9983,0;13.0185,-5.0107,0;5.6544,1.2619,0;8.233,-7.2709,0;.8691,2.0157,0;13.0183,-8.0246,0;5.6558,-.25,0;8.2316,-5.7589,0;2.2535,2.878,0;11.6339,-8.887,0;6.8756,-4.1204,0;6.0101,-3.6195,0;6.1924,-4.3027,0;4.9622,-2.4354,0;5.4631,-1.5699,0;8.9252,-3.5735,0;8.4243,-4.439,0;6.3286,-2.0708,0;5.8277,-2.9363,0;7.5588,-3.9381,0;8.0597,-3.0726,0;3.9139,-1.7514,0;9.9735,-4.2576,0;7.1941,-2.5717,0;

Duplicates CHEMBL102333_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102333_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102333_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102333_p7.sdf

Formula	C₃₃H₂₈N₇O₂
MW	554.63
InChIKey	HAWXDNUKMOLILE-WUYKUVGUNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	70
Number_Heavy_Atoms	42
Number_Rings	8
Number_Bonds	77
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	3.63
logP	3.3755
PSA	97.24
MR	170.392
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	235.10377
PM7_Total_Energy_ev	-6316.52325
PM7_Electronic_Energy_ev	-73509.68556
PM7_Dipole_Debye	15.2151
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.017
PM7_LUMO_Energy_ev	-3.501
PM7_COSMO_Area_square_ang	428.62
PM7_COSMO_Volue_cubic_ang	648.02
PM7_Electron_Affinity_ev	3.501
PM7_Ionization_Energy_ev	11.017
PM7_Energy_Gap_ev	7.516
PM7_Global_Hardness_ev	3.758
PM7_Global_Softness_ev	0.2660989888238425
PM7_Chemical_Potential_ev	-7.259
PM7_Electronigativity_ev	7.259
PM7_Back_Donation_Energy_ev	-0.9395
PM7_Electrophilicity_ev	7.010787786056413
OPENEYE_Name	methyl-bis[2-[(8-oxo-1,14-diazatetracyclo[7.6.1.0^{2,7}.0^{13,16}]hexadeca-2,4,6,9,11,13(16),14-heptaen-10-yl)amino]ethyl]ammonium
SMILES	c1ccc2c(c1)c(=O)c3c4n2cnc4ccc3NCC[NH+](C)CCNc5ccc6c7c5c(=O)c8ccccc8n7cn6
Canonical_SMILES	C[NH+](CCNc1ccc2c3c1c(=O)c1ccccc1n3cn2)CCNc1ccc2c3c1c(=O)c1ccccc1n3cn2
InChI	1/C33H27N7O2/c1-38(16-14-34-22-10-12-24-30-28(22)32(41)20-6-2-4-8-26(20)39(30)18-36-24)17-15-35-23-11-13-25-31-29(23)33(42)21-7-3-5-9-27(21)40(31)19-37-25/h2-13,18-19,34-35H,14-17H2,1H3/p+1/fC33H28N7O2/h38H/q+1
InChI_3D	1S/C33H27N7O2/c1-38(16-14-34-22-10-12-24-30-28(22)32(41)20-6-2-4-8-26(20)39(30)18-36-24)17-15-35-23-11-13-25-31-29(23)33(42)21-7-3-5-9-27(21)40(31)19-37-25/h2-13,18-19,34-35H,14-17H2,1H3/p+1
AuxInfo	1/1/N:29,1,2,3,4,5,6,9,10,11,12,7,8,30,31,32,33,13,14,15,16,25,26,19,20,23,24,17,18,21,22,27,28,38,39,34,35,40,36,37,41,42/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)(24,25)(26,27)(28,29)(30,31)(32,33)(34,35)(36,37)(39,40)(41,42)/F:m/E:m/rA:70nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;;s3;s4;d7;d8;;;d5;d6;;;s7;s8;s17d19;s18d20;d9s15;d10s16;s11d17;s12d18;s15s17;s16s18;;;;s30;s31;d13s19;d14s20;s13s21s23;s14s22s24;s25s30;s26s31;s29s32s33;d27;d28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s29;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s38;s39;s40;/rC:;13.8874,-6.009,0;0,1.007,0;13.8874,-7.016,0;.8691,-.4983,0;13.0183,-5.5107,0;5.2226,1.0098,0;8.6648,-7.0188,0;.8691,1.5157,0;13.0183,-7.5247,0;5.223,.0004,0;8.6644,-6.0094,0;2.6058,2.5232,0;11.2816,-8.5321,0;1.7395,0,0;12.1479,-6.009,0;3.4786,-.0002,0;10.4088,-6.0088,0;4.3519,1.5015,0;9.5355,-7.5105,0;3.4778,1.0036,0;10.4096,-7.0126,0;1.7382,1.007,0;12.1492,-7.0159,0;4.3482,-.5018,0;9.5392,-5.5072,0;2.6073,-.4996,0;11.2801,-5.5094,0;6.4428,-3.87,0;5.2127,-2.0027,0;8.6747,-4.0063,0;6.0782,-2.5036,0;7.8092,-3.5054,0;4.3605,2.5122,0;9.5269,-8.5211,0;2.6048,1.5144,0;11.2826,-7.5233,0;4.3472,-1.5018,0;9.5402,-4.5072,0;6.9437,-3.0045,0;2.6063,-1.4996,0;11.2811,-4.5094,0;-.4326,-.2507,0;14.32,-5.7583,0;-.4338,1.2557,0;14.3212,-7.2647,0;.8689,-.9983,0;13.0185,-5.0107,0;5.6544,1.2619,0;8.233,-7.2709,0;.8691,2.0157,0;13.0183,-8.0246,0;5.6558,-.25,0;8.2316,-5.7589,0;2.2535,2.878,0;11.6339,-8.887,0;6.8756,-4.1204,0;6.0101,-3.6195,0;6.1924,-4.3027,0;4.9622,-2.4354,0;5.4631,-1.5699,0;8.9252,-3.5735,0;8.4243,-4.439,0;6.3286,-2.0708,0;5.8277,-2.9363,0;7.5588,-3.9381,0;8.0597,-3.0726,0;3.9139,-1.7514,0;9.9735,-4.2576,0;7.1941,-2.5717,0;
Duplicates	CHEMBL102333_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102333_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102333_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102333_p7.sdf