CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199147_p7_t0 (2542093)

Formula C₂₉H₃₀N₁₂

MW 546.64

InChIKey WMRYUVVPODBNDY-JNDYCFAKNA-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 4

HB_Acceptor 2

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP 4.7

logP 3.1288

PSA 155.14

MR 176.68

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 574.13809

PM7_Total_Energy_ev -6182.82254

PM7_Electronic_Energy_ev -62893.53262

PM7_Dipole_Debye 14.23906

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -13.422

PM7_LUMO_Energy_ev -5.955

PM7_COSMO_Area_square_ang 533.6

PM7_COSMO_Volue_cubic_ang 637.91

PM7_Electron_Affinity_ev 5.955

PM7_Ionization_Energy_ev 13.422

PM7_Energy_Gap_ev 7.467

PM7_Global_Hardness_ev 3.7335

PM7_Global_Softness_ev 0.26784518548279096

PM7_Chemical_Potential_ev -9.6885

PM7_Electronigativity_ev 9.6885

PM7_Back_Donation_Energy_ev -0.933375

PM7_Electrophilicity_ev 12.570916331860184

OPENEYE_Name ~{N}-[(~{E})-[12-[(~{E})-(4,5-dihydro-1~{H}-imidazol-3-ium-2-ylhydrazono)methyl]-11-phenyl-4-(p-tolyl)-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)C)C=NNC7=[NH+]CCN7

Canonical_SMILES Cc1ccc(cc1)c1nc2n(c1/C=N/NC1=[NH]CCN1)ccc1n2c(/C=N/NC2=[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/h2-11,16-18H,12-15H2,1H3,(H2,30,31,38)(H2,32,33,39)/p+2/fC29H30N12/h30-33,38-39H/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/h2-11,16-18,30-33,38-39H,12-15H2,1H3/b34-17+,35-18+

AuxInfo 1/1/N:29,1,2,3,4,5,8,9,6,7,19,26,28,25,27,20,24,23,12,10,11,16,15,17,14,13,22,21,18,33,39,32,38,35,34,30,31,41,40,37,36/E:(3,4)(5,6)(7,8)(9,10)(12,13)(14,15)(30,31)(32,33)/F:m/E:m/rA:71nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+N+NNNNNNNNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;s10;s11;d13;d14;;;s17;d19;;;s15;s16;;;s25;s26;s12;s13d17;s14d18;d21s25;d22s26;w23;w24;s15s17s18;s16s18s20;s21s27;s22s28;s21s34;s22s35;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s20;s23;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s29;s38;s39;s40;s41;s32;s33;/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;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;8.3081,-2.3849,0;.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;-3.0316,-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;.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;8.558,-1.9518,0;8.0581,-2.8179,0;8.7411,-2.6349,0;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 CHEMBL5199147_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199147_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199147_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199147_p7_t0.sdf

Formula	C₂₉H₃₀N₁₂
MW	546.64
InChIKey	WMRYUVVPODBNDY-JNDYCFAKNA-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	4
HB_Acceptor	2
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	4.7
logP	3.1288
PSA	155.14
MR	176.68
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	574.13809
PM7_Total_Energy_ev	-6182.82254
PM7_Electronic_Energy_ev	-62893.53262
PM7_Dipole_Debye	14.23906
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-13.422
PM7_LUMO_Energy_ev	-5.955
PM7_COSMO_Area_square_ang	533.6
PM7_COSMO_Volue_cubic_ang	637.91
PM7_Electron_Affinity_ev	5.955
PM7_Ionization_Energy_ev	13.422
PM7_Energy_Gap_ev	7.467
PM7_Global_Hardness_ev	3.7335
PM7_Global_Softness_ev	0.26784518548279096
PM7_Chemical_Potential_ev	-9.6885
PM7_Electronigativity_ev	9.6885
PM7_Back_Donation_Energy_ev	-0.933375
PM7_Electrophilicity_ev	12.570916331860184
OPENEYE_Name	~{N}-[(~{E})-[12-[(~{E})-(4,5-dihydro-1~{H}-imidazol-3-ium-2-ylhydrazono)methyl]-11-phenyl-4-(p-tolyl)-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)C)C=NNC7=[NH+]CCN7
Canonical_SMILES	Cc1ccc(cc1)c1nc2n(c1/C=N/NC1=[NH]CCN1)ccc1n2c(/C=N/NC2=[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/h2-11,16-18H,12-15H2,1H3,(H2,30,31,38)(H2,32,33,39)/p+2/fC29H30N12/h30-33,38-39H/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/h2-11,16-18,30-33,38-39H,12-15H2,1H3/b34-17+,35-18+
AuxInfo	1/1/N:29,1,2,3,4,5,8,9,6,7,19,26,28,25,27,20,24,23,12,10,11,16,15,17,14,13,22,21,18,33,39,32,38,35,34,30,31,41,40,37,36/E:(3,4)(5,6)(7,8)(9,10)(12,13)(14,15)(30,31)(32,33)/F:m/E:m/rA:71nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+N+NNNNNNNNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;s10;s11;d13;d14;;;s17;d19;;;s15;s16;;;s25;s26;s12;s13d17;s14d18;d21s25;d22s26;w23;w24;s15s17s18;s16s18s20;s21s27;s22s28;s21s34;s22s35;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s20;s23;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s29;s38;s39;s40;s41;s32;s33;/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;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;8.3081,-2.3849,0;.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;-3.0316,-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;.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;8.558,-1.9518,0;8.0581,-2.8179,0;8.7411,-2.6349,0;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	CHEMBL5199147_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199147_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199147_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199147_p7_t0.sdf