CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198632 (2541562)

Formula C₂₆H₃₈N₄

MW 406.61

InChIKey SDHRLISELCZVTD-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 72

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 7.66

logP 7.3014

PSA 35.64

MR 128.55

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 19.64603

PM7_Total_Energy_ev -4451.93208

PM7_Electronic_Energy_ev -43206.79135

PM7_Dipole_Debye 7.65802

PM7_Point_Group C2

PM7_HOMO_Energy_ev -8.027

PM7_LUMO_Energy_ev -0.297

PM7_COSMO_Area_square_ang 457.96

PM7_COSMO_Volue_cubic_ang 538.37

PM7_Electron_Affinity_ev 0.297

PM7_Ionization_Energy_ev 8.027

PM7_Energy_Gap_ev 7.73

PM7_Global_Hardness_ev 3.865

PM7_Global_Softness_ev 0.258732212160414

PM7_Chemical_Potential_ev -4.162

PM7_Electronigativity_ev 4.162

PM7_Back_Donation_Energy_ev -0.96625

PM7_Electrophilicity_ev 2.240911254851229

OPENEYE_Name 2,6-dicyclohexyl-1,7-dipropyl-imidazo[4,5-f]benzimidazole

SMILES c1c2c(cc3c1nc(n3CCC)C4CCCCC4)n(c(n2)C5CCCCC5)CCC

Canonical_SMILES CCCn1c(nc2c1cc1c(c2)nc(n1CCC)C1CCCCC1)C1CCCCC1

InChI 1/C26H38N4/c1-3-15-29-23-18-24-22(17-21(23)27-25(29)19-11-7-5-8-12-19)28-26(30(24)16-4-2)20-13-9-6-10-14-20/h17-20H,3-16H2,1-2H3

InChI_3D 1S/C26H38N4/c1-3-15-29-23-18-24-22(17-21(23)27-25(29)19-11-7-5-8-12-19)28-26(30(24)16-4-2)20-13-9-6-10-14-20/h17-20H,3-16H2,1-2H3

AuxInfo 1/0/N:21,22,23,24,9,10,11,12,13,14,15,16,17,18,25,26,1,2,19,20,3,4,5,6,7,8,27,28,29,30/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12,13,14)(15,16)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2s3;s2d4;;;;;s9;s9;s10;s10;s11;s12;s13;s14;s7s15s16;s8s17s18;;;s21;s22;s23;s24;s3d7;s4d8;s5s7s25;s6s8s26;s1;s2;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;/rC:2.4229,-1.0029,0;2.4229,1.0075,0;1.5554,-.5054,0;3.2903,-.5011,0;1.5554,.5054,0;3.2903,.4998,0;;4.8306,-.0007,0;-3.2875,-1.2954,0;8.1181,-1.2961,0;-2.348,-1.6383,0;-3.4659,-.3115,0;7.1787,-1.6389,0;8.2966,-.3121,0;-1.5793,-.9906,0;-2.6972,.3362,0;6.4099,-.9913,0;7.5278,.3356,0;-1.75,-.0001,0;6.5806,-.0007,0;-.3327,3.671,0;5.1695,3.662,0;-.0237,2.7199,0;4.8605,2.711,0;.2852,1.7689,0;4.5514,1.7599,0;.5941,-.8175,0;4.2421,-.8105,0;.5942,.8178,0;4.2423,.8089,0;2.4238,-1.5029,0;2.4241,1.5075,0;-3.7874,-1.2969,0;-3.3738,-1.7879,0;8.6181,-1.2975,0;8.2044,-1.7886,0;-2.598,-2.0713,0;-1.9647,-1.9593,0;-3.7172,.1208,0;-3.9351,-.4843,0;7.4287,-2.072,0;6.7953,-1.96,0;8.5478,.1202,0;8.7657,-.4849,0;-1.3293,-1.4236,0;-1.1091,-.8205,0;-2.4498,.7707,0;-3.0815,.6561,0;6.1599,-1.4243,0;5.9398,-.8212,0;7.2804,.7701,0;7.9121,.6555,0;-1.6651,.4927,0;6.4957,.492,0;-.8082,3.5165,0;.1428,3.8255,0;-.4872,4.1466,0;4.694,3.8165,0;5.6451,3.5075,0;5.3241,4.1375,0;.4518,2.8744,0;-.4993,2.5655,0;5.336,2.5564,0;4.3849,2.8655,0;.7608,1.9234,0;-.1903,1.6144,0;5.0269,1.6054,0;4.0759,1.9145,0;

Duplicates CHEMBL5198632

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198632.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198632.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198632.sdf

Formula	C₂₆H₃₈N₄
MW	406.61
InChIKey	SDHRLISELCZVTD-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	72
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	7.66
logP	7.3014
PSA	35.64
MR	128.55
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	19.64603
PM7_Total_Energy_ev	-4451.93208
PM7_Electronic_Energy_ev	-43206.79135
PM7_Dipole_Debye	7.65802
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-8.027
PM7_LUMO_Energy_ev	-0.297
PM7_COSMO_Area_square_ang	457.96
PM7_COSMO_Volue_cubic_ang	538.37
PM7_Electron_Affinity_ev	0.297
PM7_Ionization_Energy_ev	8.027
PM7_Energy_Gap_ev	7.73
PM7_Global_Hardness_ev	3.865
PM7_Global_Softness_ev	0.258732212160414
PM7_Chemical_Potential_ev	-4.162
PM7_Electronigativity_ev	4.162
PM7_Back_Donation_Energy_ev	-0.96625
PM7_Electrophilicity_ev	2.240911254851229
OPENEYE_Name	2,6-dicyclohexyl-1,7-dipropyl-imidazo[4,5-f]benzimidazole
SMILES	c1c2c(cc3c1nc(n3CCC)C4CCCCC4)n(c(n2)C5CCCCC5)CCC
Canonical_SMILES	CCCn1c(nc2c1cc1c(c2)nc(n1CCC)C1CCCCC1)C1CCCCC1
InChI	1/C26H38N4/c1-3-15-29-23-18-24-22(17-21(23)27-25(29)19-11-7-5-8-12-19)28-26(30(24)16-4-2)20-13-9-6-10-14-20/h17-20H,3-16H2,1-2H3
InChI_3D	1S/C26H38N4/c1-3-15-29-23-18-24-22(17-21(23)27-25(29)19-11-7-5-8-12-19)28-26(30(24)16-4-2)20-13-9-6-10-14-20/h17-20H,3-16H2,1-2H3
AuxInfo	1/0/N:21,22,23,24,9,10,11,12,13,14,15,16,17,18,25,26,1,2,19,20,3,4,5,6,7,8,27,28,29,30/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12,13,14)(15,16)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2s3;s2d4;;;;;s9;s9;s10;s10;s11;s12;s13;s14;s7s15s16;s8s17s18;;;s21;s22;s23;s24;s3d7;s4d8;s5s7s25;s6s8s26;s1;s2;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;/rC:2.4229,-1.0029,0;2.4229,1.0075,0;1.5554,-.5054,0;3.2903,-.5011,0;1.5554,.5054,0;3.2903,.4998,0;;4.8306,-.0007,0;-3.2875,-1.2954,0;8.1181,-1.2961,0;-2.348,-1.6383,0;-3.4659,-.3115,0;7.1787,-1.6389,0;8.2966,-.3121,0;-1.5793,-.9906,0;-2.6972,.3362,0;6.4099,-.9913,0;7.5278,.3356,0;-1.75,-.0001,0;6.5806,-.0007,0;-.3327,3.671,0;5.1695,3.662,0;-.0237,2.7199,0;4.8605,2.711,0;.2852,1.7689,0;4.5514,1.7599,0;.5941,-.8175,0;4.2421,-.8105,0;.5942,.8178,0;4.2423,.8089,0;2.4238,-1.5029,0;2.4241,1.5075,0;-3.7874,-1.2969,0;-3.3738,-1.7879,0;8.6181,-1.2975,0;8.2044,-1.7886,0;-2.598,-2.0713,0;-1.9647,-1.9593,0;-3.7172,.1208,0;-3.9351,-.4843,0;7.4287,-2.072,0;6.7953,-1.96,0;8.5478,.1202,0;8.7657,-.4849,0;-1.3293,-1.4236,0;-1.1091,-.8205,0;-2.4498,.7707,0;-3.0815,.6561,0;6.1599,-1.4243,0;5.9398,-.8212,0;7.2804,.7701,0;7.9121,.6555,0;-1.6651,.4927,0;6.4957,.492,0;-.8082,3.5165,0;.1428,3.8255,0;-.4872,4.1466,0;4.694,3.8165,0;5.6451,3.5075,0;5.3241,4.1375,0;.4518,2.8744,0;-.4993,2.5655,0;5.336,2.5564,0;4.3849,2.8655,0;.7608,1.9234,0;-.1903,1.6144,0;5.0269,1.6054,0;4.0759,1.9145,0;
Duplicates	CHEMBL5198632
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198632.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198632.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198632.sdf