CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199147_p0_t1 (2542092)

Formula C₂₉H₃₀N₁₂

MW 546.64

InChIKey DYSFNOFRDUTLLE-RWKIFIFWNA-P

Entry_Date 2023-10-01

Net_Charge 2

Number_Atoms 71

Number_Heavy_Atoms 41

Number_Rings 7

Number_Bonds 77

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 2.06

logP 4.4044

PSA 155.8

MR 173.419

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 627.17074

PM7_Total_Energy_ev -6180.64913

PM7_Electronic_Energy_ev -63005.91134

PM7_Dipole_Debye 19.2344

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.857

PM7_LUMO_Energy_ev -7.355

PM7_COSMO_Area_square_ang 556.73

PM7_COSMO_Volue_cubic_ang 637.26

PM7_Electron_Affinity_ev 7.355

PM7_Ionization_Energy_ev 12.857

PM7_Energy_Gap_ev 5.502

PM7_Global_Hardness_ev 2.751

PM7_Global_Softness_ev 0.3635041802980734

PM7_Chemical_Potential_ev -10.106

PM7_Electronigativity_ev 10.106

PM7_Back_Donation_Energy_ev -0.68775

PM7_Electrophilicity_ev 18.562565612504542

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

SMILES c1ccc(cc1)c2c(n3c(n2)ccn4c3nc(c4CN=NC5=[NH+]CCN5)c6ccc(cc6)C)CN=NC7=[NH+]CCN7

Canonical_SMILES Cc1ccc(cc1)c1nc2n(c1C/N=N/C1=[NH]CCN1)ccc1n2c(C/N=N/C2=[NH]CCN2)c(n1)c1ccccc1

InChI 1/C29H28N12/c1-19-7-9-21(10-8-19)25-22(17-34-38-27-30-12-13-31-27)40-16-11-24-36-26(20-5-3-2-4-6-20)23(41(24)29(40)37-25)18-35-39-28-32-14-15-33-28/h2-11,16H,12-15,17-18H2,1H3,(H,30,31)(H,32,33)/p+2/fC29H30N12/h30-33H/q+2

InChI_3D 1S/C29H30N12/c1-19-7-9-21(10-8-19)25-22(17-34-38-27-30-12-13-31-27)40-16-11-24-36-26(20-5-3-2-4-6-20)23(41(24)29(40)37-25)18-35-39-28-32-14-15-33-28/h2-11,16,30-33H,12-15,17-18H2,1H3/b38-34+,39-35+

AuxInfo 1/1/N:27,1,2,3,4,5,8,9,6,7,19,24,26,23,25,20,29,28,12,10,11,16,15,17,14,13,22,21,18,39,41,38,40,35,34,30,31,33,32,37,36/E:(3,4)(5,6)(7,8)(9,10)(12,13)(14,15)(30,31)(32,33)/F:m/E:m/rA:71nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNN+N+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;s10;s11;d13;d14;;;s17;d19;;;;;s23;s24;s12;s15;s16;s13d17;s14d18;s21;s22;s28w32;s29w33;s15s17s18;s16s18s20;s21s23;s22s24;d21s25;d22s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s20;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s27;s28;s28;s29;s29;s38;s39;s40;s41;/rC:-2.5998,-1.5178,0;-2.6075,-.5178,0;-1.7328,-2.0161,0;-1.7394,-.011,0;-.8647,-1.5093,0;6.5655,-.3771,0;5.6981,-1.8797,0;7.4361,-.8797,0;6.5686,-2.3823,0;-.8636,-.5042,0;5.701,-.8797,0;7.442,-1.8849,0;;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;8.3081,-2.3849,0;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;-3.0316,-1.7698,0;-3.0421,-.2705,0;-1.7311,-2.5161,0;-1.7433,.489,0;-.4312,-1.7585,0;6.5648,.1229,0;5.2647,-2.1291,0;7.8684,-.6285,0;6.5671,-2.8823,0;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;8.558,-1.9518,0;8.0581,-2.8179,0;8.7411,-2.6349,0;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 CHEMBL5199147_p0_t1;CHEMBL5199147_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199147_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199147_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199147_p0_t1.sdf

Formula	C₂₉H₃₀N₁₂
MW	546.64
InChIKey	DYSFNOFRDUTLLE-RWKIFIFWNA-P
Entry_Date	2023-10-01
Net_Charge	2
Number_Atoms	71
Number_Heavy_Atoms	41
Number_Rings	7
Number_Bonds	77
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	2.06
logP	4.4044
PSA	155.8
MR	173.419
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	627.17074
PM7_Total_Energy_ev	-6180.64913
PM7_Electronic_Energy_ev	-63005.91134
PM7_Dipole_Debye	19.2344
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.857
PM7_LUMO_Energy_ev	-7.355
PM7_COSMO_Area_square_ang	556.73
PM7_COSMO_Volue_cubic_ang	637.26
PM7_Electron_Affinity_ev	7.355
PM7_Ionization_Energy_ev	12.857
PM7_Energy_Gap_ev	5.502
PM7_Global_Hardness_ev	2.751
PM7_Global_Softness_ev	0.3635041802980734
PM7_Chemical_Potential_ev	-10.106
PM7_Electronigativity_ev	10.106
PM7_Back_Donation_Energy_ev	-0.68775
PM7_Electrophilicity_ev	18.562565612504542
OPENEYE_Name	(~{E})-4,5-dihydro-1~{H}-imidazol-3-ium-2-yl-[[5-[[(~{E})-4,5-dihydro-1~{H}-imidazol-3-ium-2-ylazo]methyl]-11-phenyl-4-(p-tolyl)-1,3,6,10-tetrazatricyclo[7.3.0.0^{2,6}]dodeca-2,4,7,9,11-pentaen-12-yl]methyl]diazene
SMILES	c1ccc(cc1)c2c(n3c(n2)ccn4c3nc(c4CN=NC5=[NH+]CCN5)c6ccc(cc6)C)CN=NC7=[NH+]CCN7
Canonical_SMILES	Cc1ccc(cc1)c1nc2n(c1C/N=N/C1=[NH]CCN1)ccc1n2c(C/N=N/C2=[NH]CCN2)c(n1)c1ccccc1
InChI	1/C29H28N12/c1-19-7-9-21(10-8-19)25-22(17-34-38-27-30-12-13-31-27)40-16-11-24-36-26(20-5-3-2-4-6-20)23(41(24)29(40)37-25)18-35-39-28-32-14-15-33-28/h2-11,16H,12-15,17-18H2,1H3,(H,30,31)(H,32,33)/p+2/fC29H30N12/h30-33H/q+2
InChI_3D	1S/C29H30N12/c1-19-7-9-21(10-8-19)25-22(17-34-38-27-30-12-13-31-27)40-16-11-24-36-26(20-5-3-2-4-6-20)23(41(24)29(40)37-25)18-35-39-28-32-14-15-33-28/h2-11,16,30-33H,12-15,17-18H2,1H3/b38-34+,39-35+
AuxInfo	1/1/N:27,1,2,3,4,5,8,9,6,7,19,24,26,23,25,20,29,28,12,10,11,16,15,17,14,13,22,21,18,39,41,38,40,35,34,30,31,33,32,37,36/E:(3,4)(5,6)(7,8)(9,10)(12,13)(14,15)(30,31)(32,33)/F:m/E:m/rA:71nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNN+N+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;s10;s11;d13;d14;;;s17;d19;;;;;s23;s24;s12;s15;s16;s13d17;s14d18;s21;s22;s28w32;s29w33;s15s17s18;s16s18s20;s21s23;s22s24;d21s25;d22s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s20;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s27;s28;s28;s29;s29;s38;s39;s40;s41;/rC:-2.5998,-1.5178,0;-2.6075,-.5178,0;-1.7328,-2.0161,0;-1.7394,-.011,0;-.8647,-1.5093,0;6.5655,-.3771,0;5.6981,-1.8797,0;7.4361,-.8797,0;6.5686,-2.3823,0;-.8636,-.5042,0;5.701,-.8797,0;7.442,-1.8849,0;;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;8.3081,-2.3849,0;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;-3.0316,-1.7698,0;-3.0421,-.2705,0;-1.7311,-2.5161,0;-1.7433,.489,0;-.4312,-1.7585,0;6.5648,.1229,0;5.2647,-2.1291,0;7.8684,-.6285,0;6.5671,-2.8823,0;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;8.558,-1.9518,0;8.0581,-2.8179,0;8.7411,-2.6349,0;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	CHEMBL5199147_p0_t1;CHEMBL5199147_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199147_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199147_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199147_p0_t1.sdf