CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102333_p0 (2492)

Formula C₃₃H₂₇N₇O₂

MW 553.62

InChIKey HAWXDNUKMOLILE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 42

Number_Rings 8

Number_Bonds 76

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 3.63

logP 4.7926

PSA 96.04

MR 169.134

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 99.44416

PM7_Total_Energy_ev -6309.2655

PM7_Electronic_Energy_ev -72137.03165

PM7_Dipole_Debye 4.91028

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.045

PM7_LUMO_Energy_ev -0.76

PM7_COSMO_Area_square_ang 432.95

PM7_COSMO_Volue_cubic_ang 651.92

PM7_Electron_Affinity_ev 0.76

PM7_Ionization_Energy_ev 8.045

PM7_Energy_Gap_ev 7.285

PM7_Global_Hardness_ev 3.6425

PM7_Global_Softness_ev 0.27453671928620454

PM7_Chemical_Potential_ev -4.4025

PM7_Electronigativity_ev 4.4025

PM7_Back_Donation_Energy_ev -0.910625

PM7_Electrophilicity_ev 2.6605362045298557

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

SMILES c1ccc2c(c1)c(=O)c3c4n2cnc4ccc3NCCN(C)CCNc5ccc6c7c5c(=O)c8ccccc8n7cn6

Canonical_SMILES CN(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

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

AuxInfo 1/0/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)/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:;13.0175,1.5067,0;0,1.007,0;13.8896,1.0032,0;.8691,-.4983,0;12.1514,1.0032,0;5.2226,1.0098,0;11.2807,-3.5211,0;.8691,1.5157,0;13.8956,-.0038,0;5.223,.0004,0;10.4063,-3.0167,0;2.6058,2.5232,0;13.8998,-2.0116,0;1.7395,0,0;12.1478,.0003,0;3.4786,-.0002,0;11.278,-1.5057,0;4.3519,1.5015,0;12.1419,-3.0129,0;3.4778,1.0036,0;12.1477,-2.007,0;1.7382,1.007,0;13.0205,-.5021,0;4.3482,-.5018,0;10.4088,-2.008,0;2.6073,-.4996,0;11.2812,-.5015,0;6.9427,-4.0045,0;5.2127,-2.0027,0;8.6768,-2.0063,0;6.0782,-2.5036,0;7.8102,-2.5054,0;4.3605,2.5122,0;13.0129,-3.5257,0;2.6048,1.5144,0;13.0266,-1.5063,0;4.3472,-1.5018,0;9.5433,-1.5072,0;6.9437,-3.0045,0;2.6063,-1.4996,0;10.4156,-.0007,0;-.4326,-.2507,0;13.0168,2.0067,0;-.4338,1.2557,0;14.3219,1.2545,0;.8689,-.9983,0;11.7185,1.2533,0;5.6544,1.2619,0;11.2832,-4.0211,0;.8691,2.0157,0;14.3286,-.2538,0;5.6558,-.25,0;9.9731,-3.2663,0;2.2535,2.878,0;14.3832,-1.8839,0;7.4427,-4.005,0;6.4427,-4.004,0;6.9422,-4.5045,0;4.9622,-2.4354,0;5.4631,-1.5699,0;8.4272,-1.573,0;8.9263,-2.4395,0;5.8277,-2.9363,0;6.3286,-2.0708,0;8.0598,-2.9386,0;7.5607,-2.0721,0;3.9139,-1.7514,0;9.5438,-1.0072,0;

Duplicates CHEMBL102333_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102333_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102333_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102333_p0.sdf

Formula	C₃₃H₂₇N₇O₂
MW	553.62
InChIKey	HAWXDNUKMOLILE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	42
Number_Rings	8
Number_Bonds	76
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	3.63
logP	4.7926
PSA	96.04
MR	169.134
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	99.44416
PM7_Total_Energy_ev	-6309.2655
PM7_Electronic_Energy_ev	-72137.03165
PM7_Dipole_Debye	4.91028
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.045
PM7_LUMO_Energy_ev	-0.76
PM7_COSMO_Area_square_ang	432.95
PM7_COSMO_Volue_cubic_ang	651.92
PM7_Electron_Affinity_ev	0.76
PM7_Ionization_Energy_ev	8.045
PM7_Energy_Gap_ev	7.285
PM7_Global_Hardness_ev	3.6425
PM7_Global_Softness_ev	0.27453671928620454
PM7_Chemical_Potential_ev	-4.4025
PM7_Electronigativity_ev	4.4025
PM7_Back_Donation_Energy_ev	-0.910625
PM7_Electrophilicity_ev	2.6605362045298557
OPENEYE_Name	10-[2-[methyl-[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]amino]ethylamino]-1,14-diazatetracyclo[7.6.1.0^{2,7}.0^{13,16}]hexadeca-2,4,6,9,11,13(16),14-heptaen-8-one
SMILES	c1ccc2c(c1)c(=O)c3c4n2cnc4ccc3NCCN(C)CCNc5ccc6c7c5c(=O)c8ccccc8n7cn6
Canonical_SMILES	CN(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
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
AuxInfo	1/0/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)/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:;13.0175,1.5067,0;0,1.007,0;13.8896,1.0032,0;.8691,-.4983,0;12.1514,1.0032,0;5.2226,1.0098,0;11.2807,-3.5211,0;.8691,1.5157,0;13.8956,-.0038,0;5.223,.0004,0;10.4063,-3.0167,0;2.6058,2.5232,0;13.8998,-2.0116,0;1.7395,0,0;12.1478,.0003,0;3.4786,-.0002,0;11.278,-1.5057,0;4.3519,1.5015,0;12.1419,-3.0129,0;3.4778,1.0036,0;12.1477,-2.007,0;1.7382,1.007,0;13.0205,-.5021,0;4.3482,-.5018,0;10.4088,-2.008,0;2.6073,-.4996,0;11.2812,-.5015,0;6.9427,-4.0045,0;5.2127,-2.0027,0;8.6768,-2.0063,0;6.0782,-2.5036,0;7.8102,-2.5054,0;4.3605,2.5122,0;13.0129,-3.5257,0;2.6048,1.5144,0;13.0266,-1.5063,0;4.3472,-1.5018,0;9.5433,-1.5072,0;6.9437,-3.0045,0;2.6063,-1.4996,0;10.4156,-.0007,0;-.4326,-.2507,0;13.0168,2.0067,0;-.4338,1.2557,0;14.3219,1.2545,0;.8689,-.9983,0;11.7185,1.2533,0;5.6544,1.2619,0;11.2832,-4.0211,0;.8691,2.0157,0;14.3286,-.2538,0;5.6558,-.25,0;9.9731,-3.2663,0;2.2535,2.878,0;14.3832,-1.8839,0;7.4427,-4.005,0;6.4427,-4.004,0;6.9422,-4.5045,0;4.9622,-2.4354,0;5.4631,-1.5699,0;8.4272,-1.573,0;8.9263,-2.4395,0;5.8277,-2.9363,0;6.3286,-2.0708,0;8.0598,-2.9386,0;7.5607,-2.0721,0;3.9139,-1.7514,0;9.5438,-1.0072,0;
Duplicates	CHEMBL102333_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102333_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102333_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102333_p0.sdf