CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191417_p7_t0 (2533736)

Formula C₂₈H₂₇ClN₁₂

MW 567.06

InChIKey JZYVZDHSRHLTDO-LBZTUYBANA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 68

Number_Heavy_Atoms 41

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 5.02

logP 3.4738

PSA 155.14

MR 176.724

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 576.75544

PM7_Total_Energy_ev -6286.12433

PM7_Electronic_Energy_ev -62783.5788

PM7_Dipole_Debye 9.39503

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -13.514

PM7_LUMO_Energy_ev -6.087

PM7_COSMO_Area_square_ang 534.42

PM7_COSMO_Volue_cubic_ang 639.09

PM7_Electron_Affinity_ev 6.087

PM7_Ionization_Energy_ev 13.514

PM7_Energy_Gap_ev 7.427

PM7_Global_Hardness_ev 3.7135

PM7_Global_Softness_ev 0.26928773394371885

PM7_Chemical_Potential_ev -9.8005

PM7_Electronigativity_ev 9.8005

PM7_Back_Donation_Energy_ev -0.928375

PM7_Electrophilicity_ev 12.932516527534672

OPENEYE_Name ~{N}-[(~{E})-[4-(4-chlorophenyl)-12-[(~{E})-(4,5-dihydro-1~{H}-imidazol-3-ium-2-ylhydrazono)methyl]-11-phenyl-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 c1ccc(cc1)c2c(n3c(n2)ccn4c3nc(c4C=NNC5=[NH+]CCN5)c6ccc(cc6)Cl)C=NNC7=[NH+]CCN7

Canonical_SMILES Clc1ccc(cc1)c1nc2n(c1/C=N/NC1=[NH]CCN1)ccc1n2c(/C=N/NC2=[NH]CCN2)c(n1)c1ccccc1

InChI 1/C28H25ClN12/c29-20-8-6-19(7-9-20)24-21(16-34-38-26-30-11-12-31-26)40-15-10-23-36-25(18-4-2-1-3-5-18)22(41(23)28(40)37-24)17-35-39-27-32-13-14-33-27/h1-10,15-17H,11-14H2,(H2,30,31,38)(H2,32,33,39)/p+2/fC28H27ClN12/h30-33,38-39H/q+2

InChI_3D 1S/C28H27ClN12/c29-20-8-6-19(7-9-20)24-21(16-34-38-26-30-11-12-31-26)40-15-10-23-36-25(18-4-2-1-3-5-18)22(41(23)28(40)37-24)17-35-39-27-32-13-14-33-27/h1-10,15-17,30-33,38-39H,11-14H2/b34-16+,35-17+

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,19,26,28,25,27,20,24,23,10,11,12,16,15,17,14,13,22,21,18,41,32,38,31,37,34,33,29,30,40,39,36,35/E:(2,3)(4,5)(6,7)(8,9)(11,12)(13,14)(30,31)(32,33)/F:m/E:m/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+N+NNNNNNNNClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;s10;s11;d13;d14;;;s17;d19;;;s15;s16;;;s25;s26;s13d17;s14d18;d21s25;d22s26;w23;w24;s15s17s18;s16s18s20;s21s27;s22s28;s21s33;s22s34;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s20;s23;s24;s25;s25;s26;s26;s27;s27;s28;s28;s37;s38;s39;s40;s31;s32;/rC:-2.5998,-1.5178,0;-2.6075,-.5178,0;-1.7328,-2.0161,0;-1.7394,-.011,0;-.8647,-1.5093,0;5.916,-.0022,0;5.0485,-1.5047,0;6.7866,-.5047,0;5.9191,-2.0073,0;-.8636,-.5042,0;5.0514,-.5047,0;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;7.6585,-2.0099,0;-3.0316,-1.7698,0;-3.0421,-.2705,0;-1.7311,-2.5161,0;-1.7433,.489,0;-.4312,-1.7585,0;5.9153,.4978,0;4.6152,-1.7541,0;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 CHEMBL5191417_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191417_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191417_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191417_p7_t0.sdf

Formula	C₂₈H₂₇ClN₁₂
MW	567.06
InChIKey	JZYVZDHSRHLTDO-LBZTUYBANA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	68
Number_Heavy_Atoms	41
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	5.02
logP	3.4738
PSA	155.14
MR	176.724
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	576.75544
PM7_Total_Energy_ev	-6286.12433
PM7_Electronic_Energy_ev	-62783.5788
PM7_Dipole_Debye	9.39503
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-13.514
PM7_LUMO_Energy_ev	-6.087
PM7_COSMO_Area_square_ang	534.42
PM7_COSMO_Volue_cubic_ang	639.09
PM7_Electron_Affinity_ev	6.087
PM7_Ionization_Energy_ev	13.514
PM7_Energy_Gap_ev	7.427
PM7_Global_Hardness_ev	3.7135
PM7_Global_Softness_ev	0.26928773394371885
PM7_Chemical_Potential_ev	-9.8005
PM7_Electronigativity_ev	9.8005
PM7_Back_Donation_Energy_ev	-0.928375
PM7_Electrophilicity_ev	12.932516527534672
OPENEYE_Name	~{N}-[(~{E})-[4-(4-chlorophenyl)-12-[(~{E})-(4,5-dihydro-1~{H}-imidazol-3-ium-2-ylhydrazono)methyl]-11-phenyl-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	c1ccc(cc1)c2c(n3c(n2)ccn4c3nc(c4C=NNC5=[NH+]CCN5)c6ccc(cc6)Cl)C=NNC7=[NH+]CCN7
Canonical_SMILES	Clc1ccc(cc1)c1nc2n(c1/C=N/NC1=[NH]CCN1)ccc1n2c(/C=N/NC2=[NH]CCN2)c(n1)c1ccccc1
InChI	1/C28H25ClN12/c29-20-8-6-19(7-9-20)24-21(16-34-38-26-30-11-12-31-26)40-15-10-23-36-25(18-4-2-1-3-5-18)22(41(23)28(40)37-24)17-35-39-27-32-13-14-33-27/h1-10,15-17H,11-14H2,(H2,30,31,38)(H2,32,33,39)/p+2/fC28H27ClN12/h30-33,38-39H/q+2
InChI_3D	1S/C28H27ClN12/c29-20-8-6-19(7-9-20)24-21(16-34-38-26-30-11-12-31-26)40-15-10-23-36-25(18-4-2-1-3-5-18)22(41(23)28(40)37-24)17-35-39-27-32-13-14-33-27/h1-10,15-17,30-33,38-39H,11-14H2/b34-16+,35-17+
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,19,26,28,25,27,20,24,23,10,11,12,16,15,17,14,13,22,21,18,41,32,38,31,37,34,33,29,30,40,39,36,35/E:(2,3)(4,5)(6,7)(8,9)(11,12)(13,14)(30,31)(32,33)/F:m/E:m/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+N+NNNNNNNNClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;s10;s11;d13;d14;;;s17;d19;;;s15;s16;;;s25;s26;s13d17;s14d18;d21s25;d22s26;w23;w24;s15s17s18;s16s18s20;s21s27;s22s28;s21s33;s22s34;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s20;s23;s24;s25;s25;s26;s26;s27;s27;s28;s28;s37;s38;s39;s40;s31;s32;/rC:-2.5998,-1.5178,0;-2.6075,-.5178,0;-1.7328,-2.0161,0;-1.7394,-.011,0;-.8647,-1.5093,0;5.916,-.0022,0;5.0485,-1.5047,0;6.7866,-.5047,0;5.9191,-2.0073,0;-.8636,-.5042,0;5.0514,-.5047,0;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;7.6585,-2.0099,0;-3.0316,-1.7698,0;-3.0421,-.2705,0;-1.7311,-2.5161,0;-1.7433,.489,0;-.4312,-1.7585,0;5.9153,.4978,0;4.6152,-1.7541,0;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	CHEMBL5191417_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191417_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191417_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191417_p7_t0.sdf