CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199799_p0_t1 (2542793)

Formula C₂₈H₂₆Cl₂N₁₂

MW 601.5

InChIKey ZKJQMUQGMHGWDZ-IGAVSVBPNA-P

Entry_Date 2023-10-01

Net_Charge 2

Number_Atoms 68

Number_Heavy_Atoms 42

Number_Rings 7

Number_Bonds 74

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 12

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 3

logP 5.4028

PSA 155.8

MR 178.473

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 623.06121

PM7_Total_Energy_ev -6537.39356

PM7_Electronic_Energy_ev -65176.54813

PM7_Dipole_Debye 22.43915

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.875

PM7_LUMO_Energy_ev -7.473

PM7_COSMO_Area_square_ang 578.54

PM7_COSMO_Volue_cubic_ang 661.52

PM7_Electron_Affinity_ev 7.473

PM7_Ionization_Energy_ev 12.875

PM7_Energy_Gap_ev 5.402

PM7_Global_Hardness_ev 2.701

PM7_Global_Softness_ev 0.3702332469455757

PM7_Chemical_Potential_ev -10.174

PM7_Electronigativity_ev 10.174

PM7_Back_Donation_Energy_ev -0.67525

PM7_Electrophilicity_ev 19.16147278785635

OPENEYE_Name (~{E})-[4,11-bis(4-chlorophenyl)-5-[[(~{E})-4,5-dihydro-1~{H}-imidazol-3-ium-2-ylazo]methyl]-1,3,6,10-tetrazatricyclo[7.3.0.0^{2,6}]dodeca-2,4,7,9,11-pentaen-12-yl]methyl-(4,5-dihydro-1~{H}-imidazol-3-ium-2-yl)diazene

SMILES c1cc(ccc1c2c(n3c(n2)ccn4c3nc(c4CN=NC5=[NH+]CCN5)c6ccc(cc6)Cl)CN=NC7=[NH+]CCN7)Cl

Canonical_SMILES Clc1ccc(cc1)c1nc2n(c1C/N=N/C1=[NH]CCN1)ccc1n2c(C/N=N/C2=[NH]CCN2)c(n1)c1ccc(cc1)Cl

InChI 1/C28H24Cl2N12/c29-19-5-1-17(2-6-19)24-21(15-35-39-26-31-10-11-32-26)41-14-9-23-37-25(18-3-7-20(30)8-4-18)22(42(23)28(41)38-24)16-36-40-27-33-12-13-34-27/h1-9,14H,10-13,15-16H2,(H,31,32)(H,33,34)/p+2/fC28H26Cl2N12/h31-34H/q+2

InChI_3D 1S/C28H26Cl2N12/c29-19-5-1-17(2-6-19)24-21(15-35-39-26-31-10-11-32-26)41-14-9-23-37-25(18-3-7-20(30)8-4-18)22(42(23)28(41)38-24)16-36-40-27-33-12-13-34-27/h1-9,14,31-34H,10-13,15-16H2/b39-35+,40-36+

AuxInfo 1/1/N:3,4,1,2,7,8,5,6,19,24,26,23,25,20,28,27,10,9,12,11,16,15,17,14,13,22,21,18,42,41,38,40,37,39,34,33,29,30,32,31,36,35/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)(31,32)(33,34)/F:m/E:m/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNN+N+ClClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9;s10;d13;d14;;;s17;d19;;;;;s23;s24;s15;s16;s13d17;s14d18;s21;s22;s27w31;s28w32;s15s17s18;s16s18s20;s21s23;s22s24;d21s25;d22s26;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s19;s20;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s37;s38;s39;s40;/rC:-.8559,-1.5042,0;-1.7306,-.0058,0;5.916,-.0022,0;5.0485,-1.5047,0;-1.724,-2.011,0;-2.5987,-.5126,0;6.7866,-.5047,0;5.9191,-2.0073,0;-.8636,-.5042,0;5.0514,-.5047,0;-2.5998,-1.5178,0;6.7925,-1.5099,0;;4.1854,-.0047,0;.9156,-.4022,0;4.0799,.9981,0;1.077,1.2078,0;2.5895,.3345,0;1.584,2.0818,0;2.5923,2.0818,0;2.5062,-3.6379,0;6.1014,3.9837,0;3.3244,-5.0383,0;6.9119,5.3884,0;2.347,-5.2497,0;7.5801,4.6444,0;1.1283,-1.3793,0;4.823,1.6672,0;.0999,.9951,0;3.2641,-.4148,0;2.2935,-2.6608,0;5.3582,3.3145,0;1.341,-2.3564,0;5.5662,2.3364,0;1.5812,.3442,0;3.0937,1.2078,0;3.4229,-4.0417,0;5.9976,4.9799,0;1.8385,-4.3883,0;7.0841,3.7758,0;-3.4634,-2.0219,0;7.6585,-2.0099,0;-.4213,-1.7514,0;-1.7323,.4942,0;5.9153,.4978,0;4.6152,-1.7541,0;-1.7201,-2.5109,0;-3.0322,-.2634,0;7.2188,-.2535,0;5.9176,-2.5073,0;1.3344,2.5151,0;2.8429,2.5145,0;3.8244,-5.0356,0;3.3789,-5.5353,0;6.6617,5.8213,0;7.3165,5.6822,0;2.5041,-5.7243,0;1.8917,-5.4565,0;7.9144,5.0162,0;7.9854,4.3516,0;1.6169,-1.273,0;.6397,-1.4857,0;4.4885,2.0388,0;5.1576,1.2957,0;3.8546,-3.7895,0;5.5646,5.2298,0;1.3409,-4.3399,0;7.2888,3.3196,0;

Duplicates CHEMBL5199799_p0_t1;CHEMBL5199799_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199799_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199799_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199799_p0_t1.sdf

Formula	C₂₈H₂₆Cl₂N₁₂
MW	601.5
InChIKey	ZKJQMUQGMHGWDZ-IGAVSVBPNA-P
Entry_Date	2023-10-01
Net_Charge	2
Number_Atoms	68
Number_Heavy_Atoms	42
Number_Rings	7
Number_Bonds	74
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	12
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	3
logP	5.4028
PSA	155.8
MR	178.473
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	623.06121
PM7_Total_Energy_ev	-6537.39356
PM7_Electronic_Energy_ev	-65176.54813
PM7_Dipole_Debye	22.43915
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.875
PM7_LUMO_Energy_ev	-7.473
PM7_COSMO_Area_square_ang	578.54
PM7_COSMO_Volue_cubic_ang	661.52
PM7_Electron_Affinity_ev	7.473
PM7_Ionization_Energy_ev	12.875
PM7_Energy_Gap_ev	5.402
PM7_Global_Hardness_ev	2.701
PM7_Global_Softness_ev	0.3702332469455757
PM7_Chemical_Potential_ev	-10.174
PM7_Electronigativity_ev	10.174
PM7_Back_Donation_Energy_ev	-0.67525
PM7_Electrophilicity_ev	19.16147278785635
OPENEYE_Name	(~{E})-[4,11-bis(4-chlorophenyl)-5-[[(~{E})-4,5-dihydro-1~{H}-imidazol-3-ium-2-ylazo]methyl]-1,3,6,10-tetrazatricyclo[7.3.0.0^{2,6}]dodeca-2,4,7,9,11-pentaen-12-yl]methyl-(4,5-dihydro-1~{H}-imidazol-3-ium-2-yl)diazene
SMILES	c1cc(ccc1c2c(n3c(n2)ccn4c3nc(c4CN=NC5=[NH+]CCN5)c6ccc(cc6)Cl)CN=NC7=[NH+]CCN7)Cl
Canonical_SMILES	Clc1ccc(cc1)c1nc2n(c1C/N=N/C1=[NH]CCN1)ccc1n2c(C/N=N/C2=[NH]CCN2)c(n1)c1ccc(cc1)Cl
InChI	1/C28H24Cl2N12/c29-19-5-1-17(2-6-19)24-21(15-35-39-26-31-10-11-32-26)41-14-9-23-37-25(18-3-7-20(30)8-4-18)22(42(23)28(41)38-24)16-36-40-27-33-12-13-34-27/h1-9,14H,10-13,15-16H2,(H,31,32)(H,33,34)/p+2/fC28H26Cl2N12/h31-34H/q+2
InChI_3D	1S/C28H26Cl2N12/c29-19-5-1-17(2-6-19)24-21(15-35-39-26-31-10-11-32-26)41-14-9-23-37-25(18-3-7-20(30)8-4-18)22(42(23)28(41)38-24)16-36-40-27-33-12-13-34-27/h1-9,14,31-34H,10-13,15-16H2/b39-35+,40-36+
AuxInfo	1/1/N:3,4,1,2,7,8,5,6,19,24,26,23,25,20,28,27,10,9,12,11,16,15,17,14,13,22,21,18,42,41,38,40,37,39,34,33,29,30,32,31,36,35/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)(31,32)(33,34)/F:m/E:m/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNN+N+ClClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9;s10;d13;d14;;;s17;d19;;;;;s23;s24;s15;s16;s13d17;s14d18;s21;s22;s27w31;s28w32;s15s17s18;s16s18s20;s21s23;s22s24;d21s25;d22s26;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s19;s20;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s37;s38;s39;s40;/rC:-.8559,-1.5042,0;-1.7306,-.0058,0;5.916,-.0022,0;5.0485,-1.5047,0;-1.724,-2.011,0;-2.5987,-.5126,0;6.7866,-.5047,0;5.9191,-2.0073,0;-.8636,-.5042,0;5.0514,-.5047,0;-2.5998,-1.5178,0;6.7925,-1.5099,0;;4.1854,-.0047,0;.9156,-.4022,0;4.0799,.9981,0;1.077,1.2078,0;2.5895,.3345,0;1.584,2.0818,0;2.5923,2.0818,0;2.5062,-3.6379,0;6.1014,3.9837,0;3.3244,-5.0383,0;6.9119,5.3884,0;2.347,-5.2497,0;7.5801,4.6444,0;1.1283,-1.3793,0;4.823,1.6672,0;.0999,.9951,0;3.2641,-.4148,0;2.2935,-2.6608,0;5.3582,3.3145,0;1.341,-2.3564,0;5.5662,2.3364,0;1.5812,.3442,0;3.0937,1.2078,0;3.4229,-4.0417,0;5.9976,4.9799,0;1.8385,-4.3883,0;7.0841,3.7758,0;-3.4634,-2.0219,0;7.6585,-2.0099,0;-.4213,-1.7514,0;-1.7323,.4942,0;5.9153,.4978,0;4.6152,-1.7541,0;-1.7201,-2.5109,0;-3.0322,-.2634,0;7.2188,-.2535,0;5.9176,-2.5073,0;1.3344,2.5151,0;2.8429,2.5145,0;3.8244,-5.0356,0;3.3789,-5.5353,0;6.6617,5.8213,0;7.3165,5.6822,0;2.5041,-5.7243,0;1.8917,-5.4565,0;7.9144,5.0162,0;7.9854,4.3516,0;1.6169,-1.273,0;.6397,-1.4857,0;4.4885,2.0388,0;5.1576,1.2957,0;3.8546,-3.7895,0;5.5646,5.2298,0;1.3409,-4.3399,0;7.2888,3.3196,0;
Duplicates	CHEMBL5199799_p0_t1;CHEMBL5199799_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199799_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199799_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199799_p0_t1.sdf