CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199746 (2542742)

Formula C₂₆H₂₄Cl₂N₄

MW 463.41

InChIKey YKXDFQRMIFKVQC-UHFFFAOYNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 60

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 8.24

logP 7.8468

PSA 35.64

MR 135.668

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 99.63378

PM7_Total_Energy_ev -4794.8167

PM7_Electronic_Energy_ev -42659.25124

PM7_Dipole_Debye 6.71187

PM7_Point_Group C2

PM7_HOMO_Energy_ev -8.352

PM7_LUMO_Energy_ev -0.915

PM7_COSMO_Area_square_ang 463.67

PM7_COSMO_Volue_cubic_ang 544.37

PM7_Electron_Affinity_ev 0.915

PM7_Ionization_Energy_ev 8.352

PM7_Energy_Gap_ev 7.437

PM7_Global_Hardness_ev 3.7185

PM7_Global_Softness_ev 0.26892564205997044

PM7_Chemical_Potential_ev -4.6335

PM7_Electronigativity_ev 4.6335

PM7_Back_Donation_Energy_ev -0.929625

PM7_Electrophilicity_ev 2.8868256353368293

OPENEYE_Name 2,6-bis(3-chlorophenyl)-1,7-dipropyl-imidazo[4,5-f]benzimidazole

SMILES c1cc(cc(c1)Cl)c2nc3cc4c(cc3n2CCC)n(c(n4)c5cccc(c5)Cl)CCC

Canonical_SMILES CCCn1c(nc2c1cc1c(c2)nc(n1CCC)c1cccc(c1)Cl)c1cccc(c1)Cl

InChI 1/C26H24Cl2N4/c1-3-11-31-23-16-24-22(15-21(23)29-25(31)17-7-5-9-19(27)13-17)30-26(32(24)12-4-2)18-8-6-10-20(28)14-18/h5-10,13-16H,3-4,11-12H2,1-2H3

InChI_3D 1S/C26H24Cl2N4/c1-3-11-31-23-16-24-22(15-21(23)29-25(31)17-7-5-9-19(27)13-17)30-26(32(24)12-4-2)18-8-6-10-20(28)14-18/h5-10,13-16H,3-4,11-12H2,1-2H3

AuxInfo 1/0/N:21,22,23,24,1,2,3,4,5,6,25,26,7,8,9,10,11,12,17,18,13,14,15,16,19,20,31,32,27,28,29,30/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNClClHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;;;;s3d7;s4d8;d9;s9;d10s13;s10d14;d5s7;d6s8;s11;s12;;;s21;s22;s23;s24;s13d19;s14d20;s15s19s25;s16s20s26;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;/rC:-2.5013,-.8698,0;7.3319,.8689,0;-1.5012,-.8654,0;6.3319,.8646,0;-3.0052,0,0;7.8358,-.0009,0;-1.5039,.8697,0;6.3344,-.8705,0;2.4229,-1.0029,0;2.4229,1.0075,0;-1,0,0;5.8306,-.0007,0;1.5554,-.5054,0;3.2903,-.5011,0;1.5554,.5054,0;3.2903,.4998,0;-2.509,.8742,0;7.3396,-.875,0;;4.8306,-.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;-3.0103,1.7394,0;7.8408,-1.7403,0;-2.75,-1.3035,0;7.5807,1.3027,0;-1.2506,-1.298,0;6.0813,1.2972,0;-3.5052,-.0022,0;8.3358,.0013,0;-1.2533,1.3024,0;6.0838,-1.3032,0;2.4238,-1.5029,0;2.4241,1.5075,0;-.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 CHEMBL5199746

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199746.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199746.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199746.sdf

Formula	C₂₆H₂₄Cl₂N₄
MW	463.41
InChIKey	YKXDFQRMIFKVQC-UHFFFAOYNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	60
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	8.24
logP	7.8468
PSA	35.64
MR	135.668
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	99.63378
PM7_Total_Energy_ev	-4794.8167
PM7_Electronic_Energy_ev	-42659.25124
PM7_Dipole_Debye	6.71187
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-8.352
PM7_LUMO_Energy_ev	-0.915
PM7_COSMO_Area_square_ang	463.67
PM7_COSMO_Volue_cubic_ang	544.37
PM7_Electron_Affinity_ev	0.915
PM7_Ionization_Energy_ev	8.352
PM7_Energy_Gap_ev	7.437
PM7_Global_Hardness_ev	3.7185
PM7_Global_Softness_ev	0.26892564205997044
PM7_Chemical_Potential_ev	-4.6335
PM7_Electronigativity_ev	4.6335
PM7_Back_Donation_Energy_ev	-0.929625
PM7_Electrophilicity_ev	2.8868256353368293
OPENEYE_Name	2,6-bis(3-chlorophenyl)-1,7-dipropyl-imidazo[4,5-f]benzimidazole
SMILES	c1cc(cc(c1)Cl)c2nc3cc4c(cc3n2CCC)n(c(n4)c5cccc(c5)Cl)CCC
Canonical_SMILES	CCCn1c(nc2c1cc1c(c2)nc(n1CCC)c1cccc(c1)Cl)c1cccc(c1)Cl
InChI	1/C26H24Cl2N4/c1-3-11-31-23-16-24-22(15-21(23)29-25(31)17-7-5-9-19(27)13-17)30-26(32(24)12-4-2)18-8-6-10-20(28)14-18/h5-10,13-16H,3-4,11-12H2,1-2H3
InChI_3D	1S/C26H24Cl2N4/c1-3-11-31-23-16-24-22(15-21(23)29-25(31)17-7-5-9-19(27)13-17)30-26(32(24)12-4-2)18-8-6-10-20(28)14-18/h5-10,13-16H,3-4,11-12H2,1-2H3
AuxInfo	1/0/N:21,22,23,24,1,2,3,4,5,6,25,26,7,8,9,10,11,12,17,18,13,14,15,16,19,20,31,32,27,28,29,30/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNClClHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;;;;s3d7;s4d8;d9;s9;d10s13;s10d14;d5s7;d6s8;s11;s12;;;s21;s22;s23;s24;s13d19;s14d20;s15s19s25;s16s20s26;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;/rC:-2.5013,-.8698,0;7.3319,.8689,0;-1.5012,-.8654,0;6.3319,.8646,0;-3.0052,0,0;7.8358,-.0009,0;-1.5039,.8697,0;6.3344,-.8705,0;2.4229,-1.0029,0;2.4229,1.0075,0;-1,0,0;5.8306,-.0007,0;1.5554,-.5054,0;3.2903,-.5011,0;1.5554,.5054,0;3.2903,.4998,0;-2.509,.8742,0;7.3396,-.875,0;;4.8306,-.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;-3.0103,1.7394,0;7.8408,-1.7403,0;-2.75,-1.3035,0;7.5807,1.3027,0;-1.2506,-1.298,0;6.0813,1.2972,0;-3.5052,-.0022,0;8.3358,.0013,0;-1.2533,1.3024,0;6.0838,-1.3032,0;2.4238,-1.5029,0;2.4241,1.5075,0;-.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	CHEMBL5199746
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199746.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199746.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199746.sdf