CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185785_p0 (2527583)

Formula C₁₇H₂₃N₉

MW 353.43

InChIKey XCUZZEJRBDVOEG-VUEOKQGPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.33

logP 1.7646

PSA 96.68

MR 100.129

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 152.05722

PM7_Total_Energy_ev -4071.34854

PM7_Electronic_Energy_ev -34193.83897

PM7_Dipole_Debye 8.94043

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.91

PM7_LUMO_Energy_ev -0.537

PM7_COSMO_Area_square_ang 366.94

PM7_COSMO_Volue_cubic_ang 446.43

PM7_Electron_Affinity_ev 0.537

PM7_Ionization_Energy_ev 8.91

PM7_Energy_Gap_ev 8.373

PM7_Global_Hardness_ev 4.1865

PM7_Global_Softness_ev 0.23886301206258212

PM7_Chemical_Potential_ev -4.7235

PM7_Electronigativity_ev 4.7235

PM7_Back_Donation_Energy_ev -1.046625

PM7_Electrophilicity_ev 2.664690343962737

OPENEYE_Name ~{N}4-(1-benzyltetrazol-5-yl)-~{N}2-[3-(dimethylamino)propyl]pyrimidine-2,4-diamine

SMILES c1ccc(cc1)Cn2c(nnn2)Nc3ccnc(n3)NCCCN(C)C

Canonical_SMILES CN(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)/f/h18,21H

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)

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:49nCCCCCCCCCCCCCCCCCNNNNNNNNNHHHHHHHHHHHHHHHHHHHHHHH/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;/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;6.0577,-1.5074,0;6.928,-.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;5.5577,-1.506,0;6.5577,-1.5088,0;6.0562,-2.0074,0;7.1768,-.4436,0;6.6793,.4238,0;7.3618,.2388,0;.3096,-4.0331,0;.9779,-3.2893,0;4.0802,.0653,0;4.5827,.9299,0;3.7181,1.4324,0;3.2156,.5678,0;4.9447,-.4372,0;5.4472,.4274,0;1.3004,-1.7476,0;2.6037,2.0026,0;

Duplicates CHEMBL5185785_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185785_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185785_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185785_p0.sdf

Formula	C₁₇H₂₃N₉
MW	353.43
InChIKey	XCUZZEJRBDVOEG-VUEOKQGPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.33
logP	1.7646
PSA	96.68
MR	100.129
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	152.05722
PM7_Total_Energy_ev	-4071.34854
PM7_Electronic_Energy_ev	-34193.83897
PM7_Dipole_Debye	8.94043
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.91
PM7_LUMO_Energy_ev	-0.537
PM7_COSMO_Area_square_ang	366.94
PM7_COSMO_Volue_cubic_ang	446.43
PM7_Electron_Affinity_ev	0.537
PM7_Ionization_Energy_ev	8.91
PM7_Energy_Gap_ev	8.373
PM7_Global_Hardness_ev	4.1865
PM7_Global_Softness_ev	0.23886301206258212
PM7_Chemical_Potential_ev	-4.7235
PM7_Electronigativity_ev	4.7235
PM7_Back_Donation_Energy_ev	-1.046625
PM7_Electrophilicity_ev	2.664690343962737
OPENEYE_Name	~{N}4-(1-benzyltetrazol-5-yl)-~{N}2-[3-(dimethylamino)propyl]pyrimidine-2,4-diamine
SMILES	c1ccc(cc1)Cn2c(nnn2)Nc3ccnc(n3)NCCCN(C)C
Canonical_SMILES	CN(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)/f/h18,21H
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)
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:49nCCCCCCCCCCCCCCCCCNNNNNNNNNHHHHHHHHHHHHHHHHHHHHHHH/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;/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;6.0577,-1.5074,0;6.928,-.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;5.5577,-1.506,0;6.5577,-1.5088,0;6.0562,-2.0074,0;7.1768,-.4436,0;6.6793,.4238,0;7.3618,.2388,0;.3096,-4.0331,0;.9779,-3.2893,0;4.0802,.0653,0;4.5827,.9299,0;3.7181,1.4324,0;3.2156,.5678,0;4.9447,-.4372,0;5.4472,.4274,0;1.3004,-1.7476,0;2.6037,2.0026,0;
Duplicates	CHEMBL5185785_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185785_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185785_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185785_p0.sdf