CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185785_p7 (2527584)

Formula C₁₇H₂₄N₉

MW 354.44

InChIKey XCUZZEJRBDVOEG-KYXXDJKNNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 50

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 52

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.33

logP 0.3475

PSA 97.88

MR 101.387

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 293.48855

PM7_Total_Energy_ev -4078.42223

PM7_Electronic_Energy_ev -35039.47996

PM7_Dipole_Debye 22.42024

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.656

PM7_LUMO_Energy_ev -4.043

PM7_COSMO_Area_square_ang 356.62

PM7_COSMO_Volue_cubic_ang 451.47

PM7_Electron_Affinity_ev 4.043

PM7_Ionization_Energy_ev 11.656

PM7_Energy_Gap_ev 7.613

PM7_Global_Hardness_ev 3.8065

PM7_Global_Softness_ev 0.2627085248916327

PM7_Chemical_Potential_ev -7.8495

PM7_Electronigativity_ev 7.8495

PM7_Back_Donation_Energy_ev -0.951625

PM7_Electrophilicity_ev 8.093346939445684

OPENEYE_Name 3-[[4-[(1-benzyltetrazol-5-yl)amino]pyrimidin-2-yl]amino]propyl-dimethyl-ammonium

SMILES c1ccc(cc1)Cn2c(nnn2)Nc3ccnc(n3)NCCC[NH+](C)C

Canonical_SMILES C[NH+](CCCNc1nccc(n1)Nc1nnnn1Cc1ccccc1)C

InChI 1/C17H23N9/c1-25(2)12-6-10-18-16-19-11-9-15(20-16)21-17-22-23-24-26(17)13-14-7-4-3-5-8-14/h3-5,7-9,11H,6,10,12-13H2,1-2H3,(H2,18,19,20,21,22,24)/p+1/fC17H24N9/h18,21,25H/q+1

InChI_3D 1S/C17H23N9/c1-25(2)12-6-10-18-16-19-11-9-15(20-16)21-17-22-23-24-26(17)13-14-7-4-3-5-8-14/h3-5,7-9,11H,6,10,12-13H2,1-2H3,(H2,18,19,20,21,22,24)/p+1

AuxInfo 1/1/N:12,13,1,2,3,15,4,5,6,16,7,17,14,8,9,10,11,25,18,19,24,20,21,22,26,23/E:(1,2)(4,5)(7,8)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCNNNNNNNNN+HHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;d4s5;s6;;;;;s8;;s15;s15;s7d10;d9s10;d11;s20;d21;s11s14s22;s9s11;s10s16;s12s13s17;s1;s2;s3;s4;s5;s6;s7;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s24;s25;s26;/rC:2.8831,-5.6731,0;1.9333,-5.9859,0;3.0928,-4.6953,0;1.1855,-5.3141,0;2.3451,-4.0235,0;;0,1.0051,0;1.3876,-4.3295,0;.8674,-.4976,0;1.7348,1.0051,0;.0014,-1.9976,0;5.5581,-1.372,0;6.9252,-1.0099,0;.6437,-3.6612,0;4.3314,.4976,0;3.4668,1.0001,0;5.196,-.0049,0;.8674,1.5126,0;1.7348,0,0;-.9109,-1.588,0;-1.5814,-2.332,0;-1.083,-3.2009,0;-.1001,-2.9929,0;.8674,-1.4976,0;2.6023,1.5026,0;6.0606,-.5074,0;3.255,-6.0073,0;1.8306,-6.4753,0;3.5684,-4.541,0;.7106,-5.4706,0;2.4499,-3.5346,0;-.4327,-.2506,0;-.4337,1.2538,0;5.1258,-1.1207,0;5.9904,-1.6232,0;5.3068,-1.8043,0;6.6739,-1.4422,0;7.1764,-.5776,0;7.3574,-1.2612,0;.3096,-4.0331,0;.9779,-3.2893,0;4.0802,.0653,0;4.5827,.9299,0;3.2156,.5678,0;3.7181,1.4324,0;4.9447,-.4372,0;5.4472,.4274,0;1.3004,-1.7476,0;2.6037,2.0026,0;6.3118,-.0751,0;

Duplicates CHEMBL5185785_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185785_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185785_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185785_p7.sdf

Formula	C₁₇H₂₄N₉
MW	354.44
InChIKey	XCUZZEJRBDVOEG-KYXXDJKNNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	50
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	52
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.33
logP	0.3475
PSA	97.88
MR	101.387
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	293.48855
PM7_Total_Energy_ev	-4078.42223
PM7_Electronic_Energy_ev	-35039.47996
PM7_Dipole_Debye	22.42024
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.656
PM7_LUMO_Energy_ev	-4.043
PM7_COSMO_Area_square_ang	356.62
PM7_COSMO_Volue_cubic_ang	451.47
PM7_Electron_Affinity_ev	4.043
PM7_Ionization_Energy_ev	11.656
PM7_Energy_Gap_ev	7.613
PM7_Global_Hardness_ev	3.8065
PM7_Global_Softness_ev	0.2627085248916327
PM7_Chemical_Potential_ev	-7.8495
PM7_Electronigativity_ev	7.8495
PM7_Back_Donation_Energy_ev	-0.951625
PM7_Electrophilicity_ev	8.093346939445684
OPENEYE_Name	3-[[4-[(1-benzyltetrazol-5-yl)amino]pyrimidin-2-yl]amino]propyl-dimethyl-ammonium
SMILES	c1ccc(cc1)Cn2c(nnn2)Nc3ccnc(n3)NCCC[NH+](C)C
Canonical_SMILES	C[NH+](CCCNc1nccc(n1)Nc1nnnn1Cc1ccccc1)C
InChI	1/C17H23N9/c1-25(2)12-6-10-18-16-19-11-9-15(20-16)21-17-22-23-24-26(17)13-14-7-4-3-5-8-14/h3-5,7-9,11H,6,10,12-13H2,1-2H3,(H2,18,19,20,21,22,24)/p+1/fC17H24N9/h18,21,25H/q+1
InChI_3D	1S/C17H23N9/c1-25(2)12-6-10-18-16-19-11-9-15(20-16)21-17-22-23-24-26(17)13-14-7-4-3-5-8-14/h3-5,7-9,11H,6,10,12-13H2,1-2H3,(H2,18,19,20,21,22,24)/p+1
AuxInfo	1/1/N:12,13,1,2,3,15,4,5,6,16,7,17,14,8,9,10,11,25,18,19,24,20,21,22,26,23/E:(1,2)(4,5)(7,8)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCNNNNNNNNN+HHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;d4s5;s6;;;;;s8;;s15;s15;s7d10;d9s10;d11;s20;d21;s11s14s22;s9s11;s10s16;s12s13s17;s1;s2;s3;s4;s5;s6;s7;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s24;s25;s26;/rC:2.8831,-5.6731,0;1.9333,-5.9859,0;3.0928,-4.6953,0;1.1855,-5.3141,0;2.3451,-4.0235,0;;0,1.0051,0;1.3876,-4.3295,0;.8674,-.4976,0;1.7348,1.0051,0;.0014,-1.9976,0;5.5581,-1.372,0;6.9252,-1.0099,0;.6437,-3.6612,0;4.3314,.4976,0;3.4668,1.0001,0;5.196,-.0049,0;.8674,1.5126,0;1.7348,0,0;-.9109,-1.588,0;-1.5814,-2.332,0;-1.083,-3.2009,0;-.1001,-2.9929,0;.8674,-1.4976,0;2.6023,1.5026,0;6.0606,-.5074,0;3.255,-6.0073,0;1.8306,-6.4753,0;3.5684,-4.541,0;.7106,-5.4706,0;2.4499,-3.5346,0;-.4327,-.2506,0;-.4337,1.2538,0;5.1258,-1.1207,0;5.9904,-1.6232,0;5.3068,-1.8043,0;6.6739,-1.4422,0;7.1764,-.5776,0;7.3574,-1.2612,0;.3096,-4.0331,0;.9779,-3.2893,0;4.0802,.0653,0;4.5827,.9299,0;3.2156,.5678,0;3.7181,1.4324,0;4.9447,-.4372,0;5.4472,.4274,0;1.3004,-1.7476,0;2.6037,2.0026,0;6.3118,-.0751,0;
Duplicates	CHEMBL5185785_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185785_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185785_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185785_p7.sdf