CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199147_p0_t0 (2542091)

Formula C₂₉H₂₈N₁₂

MW 544.62

InChIKey WMRYUVVPODBNDY-POHKMZLYNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 41

Number_Rings 7

Number_Bonds 75

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 2

XLogP3 0

XLogP 4.7

logP 2.7004

PSA 132.16

MR 174.755

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 311.05743

PM7_Total_Energy_ev -6167.73871

PM7_Electronic_Energy_ev -61074.184

PM7_Dipole_Debye 10.30829

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.259

PM7_LUMO_Energy_ev -1.101

PM7_COSMO_Area_square_ang 550.65

PM7_COSMO_Volue_cubic_ang 630.24

PM7_Electron_Affinity_ev 1.101

PM7_Ionization_Energy_ev 8.259

PM7_Energy_Gap_ev 7.158

PM7_Global_Hardness_ev 3.579

PM7_Global_Softness_ev 0.2794076557697681

PM7_Chemical_Potential_ev -4.68

PM7_Electronigativity_ev 4.68

PM7_Back_Donation_Energy_ev -0.89475

PM7_Electrophilicity_ev 3.059849119865884

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

SMILES c1ccc(cc1)c2c(n3c(n2)ccn4c3nc(c4C=NNC5=NCCN5)c6ccc(cc6)C)C=NNC7=NCCN7

Canonical_SMILES Cc1ccc(cc1)c1nc2n(c1/C=N/NC1=NCCN1)ccc1n2c(/C=N/NC2=NCCN2)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)/f/h30,32,38-39H

InChI_3D 1S/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)/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:29,1,2,3,4,5,8,9,6,7,19,28,26,27,25,20,24,23,12,10,11,16,15,17,14,13,22,21,18,39,33,38,32,35,34,30,31,41,40,37,36/E:(3,4)(5,6)(7,8)(9,10)/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNNHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;

Duplicates CHEMBL5199147_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199147_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199147_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199147_p0_t0.sdf

Formula	C₂₉H₂₈N₁₂
MW	544.62
InChIKey	WMRYUVVPODBNDY-POHKMZLYNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	41
Number_Rings	7
Number_Bonds	75
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	2
XLogP3	0
XLogP	4.7
logP	2.7004
PSA	132.16
MR	174.755
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	311.05743
PM7_Total_Energy_ev	-6167.73871
PM7_Electronic_Energy_ev	-61074.184
PM7_Dipole_Debye	10.30829
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.259
PM7_LUMO_Energy_ev	-1.101
PM7_COSMO_Area_square_ang	550.65
PM7_COSMO_Volue_cubic_ang	630.24
PM7_Electron_Affinity_ev	1.101
PM7_Ionization_Energy_ev	8.259
PM7_Energy_Gap_ev	7.158
PM7_Global_Hardness_ev	3.579
PM7_Global_Softness_ev	0.2794076557697681
PM7_Chemical_Potential_ev	-4.68
PM7_Electronigativity_ev	4.68
PM7_Back_Donation_Energy_ev	-0.89475
PM7_Electrophilicity_ev	3.059849119865884
OPENEYE_Name	~{N}-[(~{E})-[12-[(~{E})-(4,5-dihydro-1~{H}-imidazol-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-2-amine
SMILES	c1ccc(cc1)c2c(n3c(n2)ccn4c3nc(c4C=NNC5=NCCN5)c6ccc(cc6)C)C=NNC7=NCCN7
Canonical_SMILES	Cc1ccc(cc1)c1nc2n(c1/C=N/NC1=NCCN1)ccc1n2c(/C=N/NC2=NCCN2)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)/f/h30,32,38-39H
InChI_3D	1S/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)/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:29,1,2,3,4,5,8,9,6,7,19,28,26,27,25,20,24,23,12,10,11,16,15,17,14,13,22,21,18,39,33,38,32,35,34,30,31,41,40,37,36/E:(3,4)(5,6)(7,8)(9,10)/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNNHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;
Duplicates	CHEMBL5199147_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199147_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199147_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199147_p0_t0.sdf