CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199799_p0_t0 (2542792)

Formula C₂₈H₂₄Cl₂N₁₂

MW 599.48

InChIKey SOXGCTBTQXEGEX-PAMZXFOENA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 42

Number_Rings 7

Number_Bonds 72

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 12

HB_Donor 4

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP 5.64

logP 3.6988

PSA 132.16

MR 179.809

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 299.43178

PM7_Total_Energy_ev -6524.78743

PM7_Electronic_Energy_ev -63570.38595

PM7_Dipole_Debye 11.29211

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.459

PM7_LUMO_Energy_ev -1.351

PM7_COSMO_Area_square_ang 568.28

PM7_COSMO_Volue_cubic_ang 654.74

PM7_Electron_Affinity_ev 1.351

PM7_Ionization_Energy_ev 8.459

PM7_Energy_Gap_ev 7.108

PM7_Global_Hardness_ev 3.554

PM7_Global_Softness_ev 0.28137310073157007

PM7_Chemical_Potential_ev -4.905

PM7_Electronigativity_ev 4.905

PM7_Back_Donation_Energy_ev -0.8885

PM7_Electrophilicity_ev 3.384781232414181

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

SMILES c1cc(ccc1c2c(n3c(n2)ccn4c3nc(c4C=NNC5=NCCN5)c6ccc(cc6)Cl)C=NNC7=NCCN7)Cl

Canonical_SMILES Clc1ccc(cc1)c1nc2n(c1/C=N/NC1=NCCN1)ccc1n2c(/C=N/NC2=NCCN2)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/h1-9,14-16H,10-13H2,(H2,31,32,39)(H2,33,34,40)/f/h31,33,39-40H

InChI_3D 1S/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/h1-9,14-16H,10-13H2,(H2,31,32,39)(H2,33,34,40)/b35-15+,36-16+

AuxInfo 1/1/N:3,4,1,2,7,8,5,6,19,26,28,25,27,20,24,23,10,9,12,11,16,15,17,14,13,22,21,18,42,41,32,38,31,37,34,33,29,30,40,39,36,35/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)(31,32)(33,34)/F:3,4,1,2,7,8,5,6,19,28,26,27,25,20,24,23,10,9,12,11,16,15,17,14,13,22,21,18,42,41,38,32,37,31,34,33,29,30,40,39,36,35/E:(1,2)(3,4)(5,6)(7,8)/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNNClClHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9;s10;d13;d14;;;s17;d19;;;s15;s16;;;s25;s26;s13d17;s14d18;d21s25;d22s26;w23;w24;s15s17s18;s16s18s20;s21s27;s22s28;s21s33;s22s34;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s19;s20;s23;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;1.5537,-3.3336,0;5.1503,4.2927,0;1.1283,-1.3793,0;4.823,1.6672,0;.0751,-4.0001,0;4.339,5.697,0;.7489,-4.739,0;5.3175,5.9036,0;.0999,.9951,0;3.2641,-.4148,0;.5727,-3.131,0;4.2357,4.7009,0;2.0808,-1.6837,0;4.6151,2.6454,0;1.5812,.3442,0;3.0937,1.2078,0;1.6626,-4.3321,0;5.8217,5.0398,0;2.2935,-2.6608,0;5.3582,3.3145,0;-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;.7584,-1.7157,0;5.2986,1.5127,0;-.3307,-3.708,0;-.2575,-4.3734,0;3.839,5.6968,0;4.287,6.1943,0;.3456,-5.0346,0;.9998,-5.1715,0;5.1626,6.379,0;5.7737,6.1082,0;2.0961,-4.5812,0;6.3191,4.9889,0;2.7698,-2.813,0;5.8338,3.16,0;

Duplicates CHEMBL5199799_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199799_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199799_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199799_p0_t0.sdf

Formula	C₂₈H₂₄Cl₂N₁₂
MW	599.48
InChIKey	SOXGCTBTQXEGEX-PAMZXFOENA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	42
Number_Rings	7
Number_Bonds	72
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	12
HB_Donor	4
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	5.64
logP	3.6988
PSA	132.16
MR	179.809
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	299.43178
PM7_Total_Energy_ev	-6524.78743
PM7_Electronic_Energy_ev	-63570.38595
PM7_Dipole_Debye	11.29211
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.459
PM7_LUMO_Energy_ev	-1.351
PM7_COSMO_Area_square_ang	568.28
PM7_COSMO_Volue_cubic_ang	654.74
PM7_Electron_Affinity_ev	1.351
PM7_Ionization_Energy_ev	8.459
PM7_Energy_Gap_ev	7.108
PM7_Global_Hardness_ev	3.554
PM7_Global_Softness_ev	0.28137310073157007
PM7_Chemical_Potential_ev	-4.905
PM7_Electronigativity_ev	4.905
PM7_Back_Donation_Energy_ev	-0.8885
PM7_Electrophilicity_ev	3.384781232414181
OPENEYE_Name	~{N}-[(~{E})-[4,11-bis(4-chlorophenyl)-12-[(~{E})-(4,5-dihydro-1~{H}-imidazol-2-ylhydrazono)methyl]-1,3,6,10-tetrazatricyclo[7.3.0.0^{2,6}]dodeca-2,4,7,9,11-pentaen-5-yl]methyleneamino]-4,5-dihydro-1~{H}-imidazol-2-amine
SMILES	c1cc(ccc1c2c(n3c(n2)ccn4c3nc(c4C=NNC5=NCCN5)c6ccc(cc6)Cl)C=NNC7=NCCN7)Cl
Canonical_SMILES	Clc1ccc(cc1)c1nc2n(c1/C=N/NC1=NCCN1)ccc1n2c(/C=N/NC2=NCCN2)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/h1-9,14-16H,10-13H2,(H2,31,32,39)(H2,33,34,40)/f/h31,33,39-40H
InChI_3D	1S/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/h1-9,14-16H,10-13H2,(H2,31,32,39)(H2,33,34,40)/b35-15+,36-16+
AuxInfo	1/1/N:3,4,1,2,7,8,5,6,19,26,28,25,27,20,24,23,10,9,12,11,16,15,17,14,13,22,21,18,42,41,32,38,31,37,34,33,29,30,40,39,36,35/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)(31,32)(33,34)/F:3,4,1,2,7,8,5,6,19,28,26,27,25,20,24,23,10,9,12,11,16,15,17,14,13,22,21,18,42,41,38,32,37,31,34,33,29,30,40,39,36,35/E:(1,2)(3,4)(5,6)(7,8)/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNNClClHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9;s10;d13;d14;;;s17;d19;;;s15;s16;;;s25;s26;s13d17;s14d18;d21s25;d22s26;w23;w24;s15s17s18;s16s18s20;s21s27;s22s28;s21s33;s22s34;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s19;s20;s23;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;1.5537,-3.3336,0;5.1503,4.2927,0;1.1283,-1.3793,0;4.823,1.6672,0;.0751,-4.0001,0;4.339,5.697,0;.7489,-4.739,0;5.3175,5.9036,0;.0999,.9951,0;3.2641,-.4148,0;.5727,-3.131,0;4.2357,4.7009,0;2.0808,-1.6837,0;4.6151,2.6454,0;1.5812,.3442,0;3.0937,1.2078,0;1.6626,-4.3321,0;5.8217,5.0398,0;2.2935,-2.6608,0;5.3582,3.3145,0;-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;.7584,-1.7157,0;5.2986,1.5127,0;-.3307,-3.708,0;-.2575,-4.3734,0;3.839,5.6968,0;4.287,6.1943,0;.3456,-5.0346,0;.9998,-5.1715,0;5.1626,6.379,0;5.7737,6.1082,0;2.0961,-4.5812,0;6.3191,4.9889,0;2.7698,-2.813,0;5.8338,3.16,0;
Duplicates	CHEMBL5199799_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199799_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199799_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199799_p0_t0.sdf