CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199799_p7_t0 (2542794)

Formula C₂₈H₂₆Cl₂N₁₂

MW 601.5

InChIKey SOXGCTBTQXEGEX-WOQJUKRGNA-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 4

HB_Acceptor 2

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 12

Lipinski_Violations 4

XLogP3 0

XLogP 5.64

logP 4.1272

PSA 155.14

MR 181.734

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 568.38126

PM7_Total_Energy_ev -6539.61583

PM7_Electronic_Energy_ev -65373.91129

PM7_Dipole_Debye 16.68605

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -13.44

PM7_LUMO_Energy_ev -6.146

PM7_COSMO_Area_square_ang 550.22

PM7_COSMO_Volue_cubic_ang 663.12

PM7_Electron_Affinity_ev 6.146

PM7_Ionization_Energy_ev 13.44

PM7_Energy_Gap_ev 7.294

PM7_Global_Hardness_ev 3.647

PM7_Global_Softness_ev 0.2741979709350151

PM7_Chemical_Potential_ev -9.793

PM7_Electronigativity_ev 9.793

PM7_Back_Donation_Energy_ev -0.91175

PM7_Electrophilicity_ev 13.14818330134357

OPENEYE_Name ~{N}-[(~{E})-[4,11-bis(4-chlorophenyl)-12-[(~{E})-(4,5-dihydro-1~{H}-imidazol-3-ium-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-3-ium-2-amine

SMILES c1cc(ccc1c2c(n3c(n2)ccn4c3nc(c4C=NNC5=[NH+]CCN5)c6ccc(cc6)Cl)C=NNC7=[NH+]CCN7)Cl

Canonical_SMILES Clc1ccc(cc1)c1nc2n(c1/C=N/NC1=[NH]CCN1)ccc1n2c(/C=N/NC2=[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/h1-9,14-16H,10-13H2,(H2,31,32,39)(H2,33,34,40)/p+2/fC28H26Cl2N12/h31-34,39-40H/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/h1-9,14-16,31-34,39-40H,10-13H2/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:m/E:m/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+N+NNNNNNNNClClHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s31;s32;/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;.3672,-2.6752,0;3.8027,4.4509,0;

Duplicates CHEMBL5199799_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199799_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199799_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199799_p7_t0.sdf

Formula	C₂₈H₂₆Cl₂N₁₂
MW	601.5
InChIKey	SOXGCTBTQXEGEX-WOQJUKRGNA-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	4
HB_Acceptor	2
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	12
Lipinski_Violations	4
XLogP3	0
XLogP	5.64
logP	4.1272
PSA	155.14
MR	181.734
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	568.38126
PM7_Total_Energy_ev	-6539.61583
PM7_Electronic_Energy_ev	-65373.91129
PM7_Dipole_Debye	16.68605
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-13.44
PM7_LUMO_Energy_ev	-6.146
PM7_COSMO_Area_square_ang	550.22
PM7_COSMO_Volue_cubic_ang	663.12
PM7_Electron_Affinity_ev	6.146
PM7_Ionization_Energy_ev	13.44
PM7_Energy_Gap_ev	7.294
PM7_Global_Hardness_ev	3.647
PM7_Global_Softness_ev	0.2741979709350151
PM7_Chemical_Potential_ev	-9.793
PM7_Electronigativity_ev	9.793
PM7_Back_Donation_Energy_ev	-0.91175
PM7_Electrophilicity_ev	13.14818330134357
OPENEYE_Name	~{N}-[(~{E})-[4,11-bis(4-chlorophenyl)-12-[(~{E})-(4,5-dihydro-1~{H}-imidazol-3-ium-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-3-ium-2-amine
SMILES	c1cc(ccc1c2c(n3c(n2)ccn4c3nc(c4C=NNC5=[NH+]CCN5)c6ccc(cc6)Cl)C=NNC7=[NH+]CCN7)Cl
Canonical_SMILES	Clc1ccc(cc1)c1nc2n(c1/C=N/NC1=[NH]CCN1)ccc1n2c(/C=N/NC2=[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/h1-9,14-16H,10-13H2,(H2,31,32,39)(H2,33,34,40)/p+2/fC28H26Cl2N12/h31-34,39-40H/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/h1-9,14-16,31-34,39-40H,10-13H2/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:m/E:m/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+N+NNNNNNNNClClHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s31;s32;/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;.3672,-2.6752,0;3.8027,4.4509,0;
Duplicates	CHEMBL5199799_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199799_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199799_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199799_p7_t0.sdf