CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192842_m1_p0 (2535286)

Formula C₃₆H₃₆N₁₀O₂

MW 640.75

InChIKey HWJKCXNGJCYFAW-HCXDKFGHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 84

Number_Heavy_Atoms 48

Number_Rings 7

Number_Bonds 90

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 12

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 3.99

logP 5.2562

PSA 126.1

MR 189.212

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 138.81563

PM7_Total_Energy_ev -7356.59496

PM7_Electronic_Energy_ev -88878.04129

PM7_Dipole_Debye 10.3153

PM7_Point_Group C2

PM7_HOMO_Energy_ev -8.686

PM7_LUMO_Energy_ev -2.19

PM7_COSMO_Area_square_ang 560.97

PM7_COSMO_Volue_cubic_ang 779.72

PM7_Electron_Affinity_ev 2.19

PM7_Ionization_Energy_ev 8.686

PM7_Energy_Gap_ev 6.496

PM7_Global_Hardness_ev 3.248

PM7_Global_Softness_ev 0.3078817733990148

PM7_Chemical_Potential_ev -5.438

PM7_Electronigativity_ev 5.438

PM7_Back_Donation_Energy_ev -0.812

PM7_Electrophilicity_ev 4.552315886699508

OPENEYE_Name ~{N}2,~{N}9-bis[1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]-1,10-phenanthroline-2,9-dicarboxamide

SMILES c1ccc2c(c1)nc(n2CCN(C)C)NC(=O)c3ccc4ccc5ccc(nc5c4n3)C(=O)Nc6nc7ccccc7n6CCN(C)C

Canonical_SMILES CN(CCn1c(NC(=O)c2ccc3c(n2)c2nc(ccc2cc3)C(=O)Nc2nc3c(n2CCN(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)/f/h41-42H

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)

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:84nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-2.7416,-5.6813,0;6.5897,-7.2557,0;-3.6093,-5.1726,0;7.4628,-6.7563,0;2.0203,1.7335,0;3.0288,1.7326,0;.5098,.866,0;4.5383,.8534,0;-1.8731,-5.1842,0;5.7266,-6.7494,0;-3.6085,-4.1669,0;7.4728,-5.7507,0;;5.0414,-.0275,0;1.5098,.8605,0;3.5288,.8513,0;-1.8626,-4.1843,0;5.7267,-5.7494,0;2.0078,-.0133,0;3.0202,-.024,0;-2.7314,-3.675,0;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;-4.1926,.5003,0;-5.4874,-.6501,0;8.1066,-1.0899,0;9.3891,-2.2541,0;-3.1795,-1.9438,0;7.0675,-3.5231,0;-3.8437,-1.1963,0;7.7397,-2.7827,0;1.5058,-.8814,0;3.5212,-.8973,0;-1.1096,-3.5154,0;4.981,-5.0725,0;-2.5153,-2.6914,0;6.3954,-4.2635,0;-1.0075,-1.7299,0;4.5256,-2.6349,0;-4.5079,-.4487,0;8.4118,-2.0422,0;.4868,-2.6057,0;6.0292,-1.7751,0;-2.7442,-6.1813,0;6.587,-7.7557,0;-4.0432,-5.421,0;7.8941,-7.0093,0;1.7717,2.1673,0;3.2806,2.1646,0;.2628,1.3007,0;4.7889,1.2861,0;-1.4419,-5.4373,0;5.2927,-6.9979,0;-4.0399,-3.9141,0;7.9068,-5.5025,0;-.5,.0035,0;5.5414,-.0294,0;-3.7181,.3426,0;-4.667,.658,0;-4.0349,.9748,0;-5.5881,-.1603,0;-5.3867,-1.1398,0;-5.9771,-.7508,0;7.6305,-1.2425,0;8.5828,-.9374,0;7.954,-.6138,0;9.495,-1.7654,0;9.2832,-2.7427,0;9.8777,-2.36,0;-3.5533,-2.2759,0;-2.8057,-1.6117,0;6.6973,-3.187,0;7.4377,-3.8592,0;-3.4699,-.8642,0;-4.2175,-1.5283,0;7.3694,-2.4466,0;8.1099,-3.1187,0;-1.2547,-1.2952,0;4.0256,-2.6329,0;

Duplicates CHEMBL5192842_m1_p0;CHEMBL5222479_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192842_m1_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192842_m1_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192842_m1_p0.sdf

Formula	C₃₆H₃₆N₁₀O₂
MW	640.75
InChIKey	HWJKCXNGJCYFAW-HCXDKFGHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	84
Number_Heavy_Atoms	48
Number_Rings	7
Number_Bonds	90
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	12
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	3.99
logP	5.2562
PSA	126.1
MR	189.212
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	138.81563
PM7_Total_Energy_ev	-7356.59496
PM7_Electronic_Energy_ev	-88878.04129
PM7_Dipole_Debye	10.3153
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-8.686
PM7_LUMO_Energy_ev	-2.19
PM7_COSMO_Area_square_ang	560.97
PM7_COSMO_Volue_cubic_ang	779.72
PM7_Electron_Affinity_ev	2.19
PM7_Ionization_Energy_ev	8.686
PM7_Energy_Gap_ev	6.496
PM7_Global_Hardness_ev	3.248
PM7_Global_Softness_ev	0.3078817733990148
PM7_Chemical_Potential_ev	-5.438
PM7_Electronigativity_ev	5.438
PM7_Back_Donation_Energy_ev	-0.812
PM7_Electrophilicity_ev	4.552315886699508
OPENEYE_Name	~{N}2,~{N}9-bis[1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]-1,10-phenanthroline-2,9-dicarboxamide
SMILES	c1ccc2c(c1)nc(n2CCN(C)C)NC(=O)c3ccc4ccc5ccc(nc5c4n3)C(=O)Nc6nc7ccccc7n6CCN(C)C
Canonical_SMILES	CN(CCn1c(NC(=O)c2ccc3c(n2)c2nc(ccc2cc3)C(=O)Nc2nc3c(n2CCN(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)/f/h41-42H
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)
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:84nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-2.7416,-5.6813,0;6.5897,-7.2557,0;-3.6093,-5.1726,0;7.4628,-6.7563,0;2.0203,1.7335,0;3.0288,1.7326,0;.5098,.866,0;4.5383,.8534,0;-1.8731,-5.1842,0;5.7266,-6.7494,0;-3.6085,-4.1669,0;7.4728,-5.7507,0;;5.0414,-.0275,0;1.5098,.8605,0;3.5288,.8513,0;-1.8626,-4.1843,0;5.7267,-5.7494,0;2.0078,-.0133,0;3.0202,-.024,0;-2.7314,-3.675,0;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;-4.1926,.5003,0;-5.4874,-.6501,0;8.1066,-1.0899,0;9.3891,-2.2541,0;-3.1795,-1.9438,0;7.0675,-3.5231,0;-3.8437,-1.1963,0;7.7397,-2.7827,0;1.5058,-.8814,0;3.5212,-.8973,0;-1.1096,-3.5154,0;4.981,-5.0725,0;-2.5153,-2.6914,0;6.3954,-4.2635,0;-1.0075,-1.7299,0;4.5256,-2.6349,0;-4.5079,-.4487,0;8.4118,-2.0422,0;.4868,-2.6057,0;6.0292,-1.7751,0;-2.7442,-6.1813,0;6.587,-7.7557,0;-4.0432,-5.421,0;7.8941,-7.0093,0;1.7717,2.1673,0;3.2806,2.1646,0;.2628,1.3007,0;4.7889,1.2861,0;-1.4419,-5.4373,0;5.2927,-6.9979,0;-4.0399,-3.9141,0;7.9068,-5.5025,0;-.5,.0035,0;5.5414,-.0294,0;-3.7181,.3426,0;-4.667,.658,0;-4.0349,.9748,0;-5.5881,-.1603,0;-5.3867,-1.1398,0;-5.9771,-.7508,0;7.6305,-1.2425,0;8.5828,-.9374,0;7.954,-.6138,0;9.495,-1.7654,0;9.2832,-2.7427,0;9.8777,-2.36,0;-3.5533,-2.2759,0;-2.8057,-1.6117,0;6.6973,-3.187,0;7.4377,-3.8592,0;-3.4699,-.8642,0;-4.2175,-1.5283,0;7.3694,-2.4466,0;8.1099,-3.1187,0;-1.2547,-1.2952,0;4.0256,-2.6329,0;
Duplicates	CHEMBL5192842_m1_p0;CHEMBL5222479_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192842_m1_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192842_m1_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192842_m1_p0.sdf