CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192842_m1_p7 (2535287)

Formula C₃₆H₃₈N₁₀O₂

MW 642.76

InChIKey HWJKCXNGJCYFAW-GTJQGYNMNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 86

Number_Heavy_Atoms 48

Number_Rings 7

Number_Bonds 92

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 12

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 3.99

logP 2.422

PSA 128.5

MR 191.728

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 462.23637

PM7_Total_Energy_ev -7369.11595

PM7_Electronic_Energy_ev -91550.04654

PM7_Dipole_Debye 0.83401

PM7_Point_Group C2

PM7_HOMO_Energy_ev -13.344

PM7_LUMO_Energy_ev -6.092

PM7_COSMO_Area_square_ang 543.57

PM7_COSMO_Volue_cubic_ang 785.09

PM7_Electron_Affinity_ev 6.092

PM7_Ionization_Energy_ev 13.344

PM7_Energy_Gap_ev 7.252

PM7_Global_Hardness_ev 3.626

PM7_Global_Softness_ev 0.27578599007170435

PM7_Chemical_Potential_ev -9.718

PM7_Electronigativity_ev 9.718

PM7_Back_Donation_Energy_ev -0.9065

PM7_Electrophilicity_ev 13.022548814120242

OPENEYE_Name 2-[2-[[9-[[1-[2-(dimethylammonio)ethyl]benzimidazol-2-yl]carbamoyl]-1,10-phenanthroline-2-carbonyl]amino]benzimidazol-1-yl]ethyl-dimethyl-ammonium

SMILES c1ccc2c(c1)nc(n2CC[NH+](C)C)NC(=O)c3ccc4ccc5ccc(nc5c4n3)C(=O)Nc6nc7ccccc7n6CC[NH+](C)C

Canonical_SMILES C[NH+](CCn1c(NC(=O)c2ccc3c(n2)c2nc(ccc2cc3)C(=O)Nc2nc3c(n2CC[NH+](C)C)cccc3)nc2c1cccc2)C

InChI 1/C36H36N10O2/c1-43(2)19-21-45-29-11-7-5-9-25(29)39-35(45)41-33(47)27-17-15-23-13-14-24-16-18-28(38-32(24)31(23)37-27)34(48)42-36-40-26-10-6-8-12-30(26)46(36)22-20-44(3)4/h5-18H,19-22H2,1-4H3,(H,39,41,47)(H,40,42,48)/p+2/fC36H38N10O2/h41-44H/q+2

InChI_3D 1S/C36H36N10O2/c1-43(2)19-21-45-29-11-7-5-9-25(29)39-35(45)41-33(47)27-17-15-23-13-14-24-16-18-28(38-32(24)31(23)37-27)34(48)42-36-40-26-10-6-8-12-30(26)46(36)22-20-44(3)4/h5-18H,19-22H2,1-4H3,(H,39,41,47)(H,40,42,48)/p+2

AuxInfo 1/1/N:29,30,31,32,1,2,3,4,9,10,11,12,5,6,7,8,13,14,35,36,33,34,15,16,17,18,23,24,21,22,19,20,27,28,25,26,37,38,39,40,43,44,45,46,41,42,47,48/E:(1,2,3,4)(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)(37,38)(39,40)(41,42)(43,44)(45,46)(47,48)/gE:(1,2)/F:m/E:m/rA:86nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNN+N+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;d5;;;s1;s2;s3;s4;d7;d8;s5s7;s6s8;d9;d10;d15;d16s19;d11s17;d12s18;s13;s14;;;s23;s24;;;;;;;s33;s34;s19d23;s20d24;s17d25;s18d26;s21s25s33;s22s26s34;s25s27;s26s28;s29s30s35;s31s32s36;d27;d28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s43;s44;s45;s46;/rC:-3.6078,-5.1736,0;6.5897,-7.2557,0;-2.74,-5.6821,0;7.4628,-6.7563,0;2.0203,1.7335,0;3.0288,1.7326,0;.5098,.866,0;4.5383,.8534,0;-3.5985,-4.173,0;5.7266,-6.7494,0;-1.863,-5.19,0;7.4728,-5.7507,0;;5.0414,-.0275,0;1.5098,.8605,0;3.5288,.8513,0;-2.7312,-3.6752,0;5.7267,-5.7494,0;2.0078,-.0133,0;3.0202,-.024,0;-1.8623,-4.1844,0;6.601,-5.2494,0;.4981,-.8737,0;4.5328,-.9029,0;-1.5132,-2.5926,0;5.3944,-4.1541,0;-.0076,-1.7364,0;5.0292,-1.771,0;2.7675,-3.3418,0;3.53,-4.5328,0;8.1754,-.8148,0;9.588,-.7465,0;.5997,-3.8901,0;7.5716,-2.9678,0;1.5765,-4.1043,0;8.2437,-2.2273,0;1.5058,-.8814,0;3.5212,-.8973,0;-2.5155,-2.6914,0;4.981,-5.0725,0;-1.1097,-3.5152,0;6.3954,-4.2635,0;-1.0075,-1.7299,0;4.5256,-2.6349,0;2.5532,-4.3186,0;8.9159,-1.4869,0;.4868,-2.6057,0;6.0292,-1.7751,0;-4.0428,-5.4201,0;6.587,-7.7557,0;-2.7447,-6.1821,0;7.8941,-7.0093,0;1.7717,2.1673,0;3.2806,2.1646,0;.2628,1.3007,0;4.7889,1.2861,0;-4.03,-3.9204,0;5.2927,-6.9979,0;-1.4316,-5.4428,0;7.9068,-5.5025,0;-.5,.0035,0;5.5414,-.0294,0;2.2791,-3.2347,0;3.2559,-3.4489,0;2.8746,-2.8534,0;3.6371,-4.0444,0;3.4229,-5.0212,0;4.0184,-4.6399,0;7.8394,-1.185,0;8.5115,-.4446,0;7.8052,-.4787,0;9.2178,-.4104,0;9.9582,-1.0825,0;9.9241,-.3763,0;.7068,-3.4017,0;.4926,-4.3785,0;7.2014,-2.6317,0;7.9418,-3.3038,0;1.6836,-3.616,0;1.4693,-4.5927,0;7.8735,-1.8913,0;8.614,-2.5634,0;-1.2547,-1.2952,0;4.0256,-2.6329,0;2.4461,-4.807,0;9.2861,-1.823,0;

Duplicates CHEMBL5192842_m1_p7;CHEMBL5222479_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192842_m1_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192842_m1_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192842_m1_p7.sdf

Formula	C₃₆H₃₈N₁₀O₂
MW	642.76
InChIKey	HWJKCXNGJCYFAW-GTJQGYNMNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	86
Number_Heavy_Atoms	48
Number_Rings	7
Number_Bonds	92
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	12
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	3.99
logP	2.422
PSA	128.5
MR	191.728
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	462.23637
PM7_Total_Energy_ev	-7369.11595
PM7_Electronic_Energy_ev	-91550.04654
PM7_Dipole_Debye	0.83401
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-13.344
PM7_LUMO_Energy_ev	-6.092
PM7_COSMO_Area_square_ang	543.57
PM7_COSMO_Volue_cubic_ang	785.09
PM7_Electron_Affinity_ev	6.092
PM7_Ionization_Energy_ev	13.344
PM7_Energy_Gap_ev	7.252
PM7_Global_Hardness_ev	3.626
PM7_Global_Softness_ev	0.27578599007170435
PM7_Chemical_Potential_ev	-9.718
PM7_Electronigativity_ev	9.718
PM7_Back_Donation_Energy_ev	-0.9065
PM7_Electrophilicity_ev	13.022548814120242
OPENEYE_Name	2-[2-[[9-[[1-[2-(dimethylammonio)ethyl]benzimidazol-2-yl]carbamoyl]-1,10-phenanthroline-2-carbonyl]amino]benzimidazol-1-yl]ethyl-dimethyl-ammonium
SMILES	c1ccc2c(c1)nc(n2CC[NH+](C)C)NC(=O)c3ccc4ccc5ccc(nc5c4n3)C(=O)Nc6nc7ccccc7n6CC[NH+](C)C
Canonical_SMILES	C[NH+](CCn1c(NC(=O)c2ccc3c(n2)c2nc(ccc2cc3)C(=O)Nc2nc3c(n2CC[NH+](C)C)cccc3)nc2c1cccc2)C
InChI	1/C36H36N10O2/c1-43(2)19-21-45-29-11-7-5-9-25(29)39-35(45)41-33(47)27-17-15-23-13-14-24-16-18-28(38-32(24)31(23)37-27)34(48)42-36-40-26-10-6-8-12-30(26)46(36)22-20-44(3)4/h5-18H,19-22H2,1-4H3,(H,39,41,47)(H,40,42,48)/p+2/fC36H38N10O2/h41-44H/q+2
InChI_3D	1S/C36H36N10O2/c1-43(2)19-21-45-29-11-7-5-9-25(29)39-35(45)41-33(47)27-17-15-23-13-14-24-16-18-28(38-32(24)31(23)37-27)34(48)42-36-40-26-10-6-8-12-30(26)46(36)22-20-44(3)4/h5-18H,19-22H2,1-4H3,(H,39,41,47)(H,40,42,48)/p+2
AuxInfo	1/1/N:29,30,31,32,1,2,3,4,9,10,11,12,5,6,7,8,13,14,35,36,33,34,15,16,17,18,23,24,21,22,19,20,27,28,25,26,37,38,39,40,43,44,45,46,41,42,47,48/E:(1,2,3,4)(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)(37,38)(39,40)(41,42)(43,44)(45,46)(47,48)/gE:(1,2)/F:m/E:m/rA:86nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNN+N+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;d5;;;s1;s2;s3;s4;d7;d8;s5s7;s6s8;d9;d10;d15;d16s19;d11s17;d12s18;s13;s14;;;s23;s24;;;;;;;s33;s34;s19d23;s20d24;s17d25;s18d26;s21s25s33;s22s26s34;s25s27;s26s28;s29s30s35;s31s32s36;d27;d28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s43;s44;s45;s46;/rC:-3.6078,-5.1736,0;6.5897,-7.2557,0;-2.74,-5.6821,0;7.4628,-6.7563,0;2.0203,1.7335,0;3.0288,1.7326,0;.5098,.866,0;4.5383,.8534,0;-3.5985,-4.173,0;5.7266,-6.7494,0;-1.863,-5.19,0;7.4728,-5.7507,0;;5.0414,-.0275,0;1.5098,.8605,0;3.5288,.8513,0;-2.7312,-3.6752,0;5.7267,-5.7494,0;2.0078,-.0133,0;3.0202,-.024,0;-1.8623,-4.1844,0;6.601,-5.2494,0;.4981,-.8737,0;4.5328,-.9029,0;-1.5132,-2.5926,0;5.3944,-4.1541,0;-.0076,-1.7364,0;5.0292,-1.771,0;2.7675,-3.3418,0;3.53,-4.5328,0;8.1754,-.8148,0;9.588,-.7465,0;.5997,-3.8901,0;7.5716,-2.9678,0;1.5765,-4.1043,0;8.2437,-2.2273,0;1.5058,-.8814,0;3.5212,-.8973,0;-2.5155,-2.6914,0;4.981,-5.0725,0;-1.1097,-3.5152,0;6.3954,-4.2635,0;-1.0075,-1.7299,0;4.5256,-2.6349,0;2.5532,-4.3186,0;8.9159,-1.4869,0;.4868,-2.6057,0;6.0292,-1.7751,0;-4.0428,-5.4201,0;6.587,-7.7557,0;-2.7447,-6.1821,0;7.8941,-7.0093,0;1.7717,2.1673,0;3.2806,2.1646,0;.2628,1.3007,0;4.7889,1.2861,0;-4.03,-3.9204,0;5.2927,-6.9979,0;-1.4316,-5.4428,0;7.9068,-5.5025,0;-.5,.0035,0;5.5414,-.0294,0;2.2791,-3.2347,0;3.2559,-3.4489,0;2.8746,-2.8534,0;3.6371,-4.0444,0;3.4229,-5.0212,0;4.0184,-4.6399,0;7.8394,-1.185,0;8.5115,-.4446,0;7.8052,-.4787,0;9.2178,-.4104,0;9.9582,-1.0825,0;9.9241,-.3763,0;.7068,-3.4017,0;.4926,-4.3785,0;7.2014,-2.6317,0;7.9418,-3.3038,0;1.6836,-3.616,0;1.4693,-4.5927,0;7.8735,-1.8913,0;8.614,-2.5634,0;-1.2547,-1.2952,0;4.0256,-2.6329,0;2.4461,-4.807,0;9.2861,-1.823,0;
Duplicates	CHEMBL5192842_m1_p7;CHEMBL5222479_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192842_m1_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192842_m1_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192842_m1_p7.sdf