CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI43424_p7 (13238)

Formula C₂₅H₃₃N₈O

MW 461.59

InChIKey VWGLHPDSAYQVRM-KBNWVNSMNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 67

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 71

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.6

logP 3.73598

PSA 96.33

MR 140.569

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 232.93742

PM7_Total_Energy_ev -5292.57944

PM7_Electronic_Energy_ev -52853.04294

PM7_Dipole_Debye 21.74683

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.836

PM7_LUMO_Energy_ev -3.457

PM7_COSMO_Area_square_ang 474.76

PM7_COSMO_Volue_cubic_ang 577.63

PM7_Electron_Affinity_ev 3.457

PM7_Ionization_Energy_ev 10.836

PM7_Energy_Gap_ev 7.379

PM7_Global_Hardness_ev 3.6895

PM7_Global_Softness_ev 0.2710394362379726

PM7_Chemical_Potential_ev -7.1465

PM7_Electronigativity_ev 7.1465

PM7_Back_Donation_Energy_ev -0.922375

PM7_Electrophilicity_ev 6.921325687762569

OPENEYE_Name 9-cyclopentyl-6-[2-[3-(4-methylpiperazin-1-ium-1-yl)propoxy]anilino]purine-2-carbonitrile

SMILES C(#N)c1nc2c(c(n1)Nc3ccccc3OCCC[NH+]4CCN(CC4)C)ncn2C5CCCC5

Canonical_SMILES N#Cc1nc(Nc2ccccc2OCCC[NH+]2CCN(CC2)C)c2c(n1)n(cn2)C1CCCC1

InChI 1/C25H32N8O/c1-31-12-14-32(15-13-31)11-6-16-34-21-10-5-4-9-20(21)28-24-23-25(30-22(17-26)29-24)33(18-27-23)19-7-2-3-8-19/h4-5,9-10,18-19H,2-3,6-8,11-16H2,1H3,(H,28,29,30)/p+1/fC25H33N8O/h28,32H/q+1

InChI_3D 1S/C25H32N8O/c1-31-12-14-32(15-13-31)11-6-16-34-21-10-5-4-9-20(21)28-24-23-25(30-22(17-26)29-24)33(18-27-23)19-7-2-3-8-19/h4-5,9-10,18-19H,2-3,6-8,11-16H2,1H3,(H,28,29,30)/p+1

AuxInfo 1/1/N:22,13,14,2,3,23,15,16,4,5,24,17,18,19,20,25,1,6,21,9,10,7,8,12,11,26,27,33,29,28,31,32,30,34/E:(2,3)(7,8)(12,13)(14,15)/F:m/E:m/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+NOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;s3;;s1;;d4;d5s9;d8;s8;;s13;s13;s14;;;s17;s18;s15s16;;;s23;s23;t1;d6s8;d7s11;s7d12;s6s11s21;s17s18s22;s19s20s24;s9s12;s10s25;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s33;s32;/rC:-1.7333,-2.0149,0;-1.7291,3.0053,0;-2.5981,2.5103,0;-.8631,2.5052,0;-2.601,1.5051,0;2.4178,-1.0115,0;-.868,-1.5137,0;.868,-.5079,0;-.866,1.5,0;-1.735,.9949,0;.868,-1.515,0;;1.2838,-4.6925,0;2.1981,-5.1015,0;1.3879,-3.6966,0;2.8701,-4.3549,0;-7.1921,-1.2446,0;-7.5017,-2.9515,0;-6.2032,-1.4239,0;-6.5127,-3.1309,0;2.3665,-3.4907,0;-8.8205,-1.8308,0;-3.473,-1,0;-4.3405,-1.4975,0;-2.6055,-.5026,0;-2.5986,-2.5161,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;-7.8365,-2.0093,0;-5.8586,-2.368,0;0,1,0;-1.738,-.0051,0;-1.7276,3.5053,0;-3.03,2.7622,0;-.4297,2.7545,0;-3.0355,1.2577,0;2.9178,-1.0115,0;1.1288,-5.1679,0;.7947,-4.5885,0;2.6025,-5.3956,0;1.9477,-5.5342,0;.8879,-3.6964,0;1.3362,-3.1992,0;3.2738,-4.0599,0;3.2052,-4.726,0;-7.6244,-.9933,0;-7.0193,-.7754,0;-7.5046,-3.4515,0;-7.9947,-3.035,0;-6.2017,-.9239,0;-5.7107,-1.3376,0;-6.0819,-3.3847,0;-6.6869,-3.5996,0;2.8229,-3.2864,0;-8.9097,-2.3228,0;-8.7312,-1.3388,0;-9.3124,-1.7416,0;-3.7217,-.5663,0;-3.2242,-1.4338,0;-4.0917,-1.9312,0;-4.5892,-1.0637,0;-2.3567,-.9363,0;-2.8542,-.0688,0;.433,1.25,0;-5.5398,-2.7532,0;

Duplicates ChEBI43424_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043250-0000043499/ChEBI43424_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043250-0000043499/ChEBI43424_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043250-0000043499/ChEBI43424_p7.sdf

Formula	C₂₅H₃₃N₈O
MW	461.59
InChIKey	VWGLHPDSAYQVRM-KBNWVNSMNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	67
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	71
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.6
logP	3.73598
PSA	96.33
MR	140.569
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	232.93742
PM7_Total_Energy_ev	-5292.57944
PM7_Electronic_Energy_ev	-52853.04294
PM7_Dipole_Debye	21.74683
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.836
PM7_LUMO_Energy_ev	-3.457
PM7_COSMO_Area_square_ang	474.76
PM7_COSMO_Volue_cubic_ang	577.63
PM7_Electron_Affinity_ev	3.457
PM7_Ionization_Energy_ev	10.836
PM7_Energy_Gap_ev	7.379
PM7_Global_Hardness_ev	3.6895
PM7_Global_Softness_ev	0.2710394362379726
PM7_Chemical_Potential_ev	-7.1465
PM7_Electronigativity_ev	7.1465
PM7_Back_Donation_Energy_ev	-0.922375
PM7_Electrophilicity_ev	6.921325687762569
OPENEYE_Name	9-cyclopentyl-6-[2-[3-(4-methylpiperazin-1-ium-1-yl)propoxy]anilino]purine-2-carbonitrile
SMILES	C(#N)c1nc2c(c(n1)Nc3ccccc3OCCC[NH+]4CCN(CC4)C)ncn2C5CCCC5
Canonical_SMILES	N#Cc1nc(Nc2ccccc2OCCC[NH+]2CCN(CC2)C)c2c(n1)n(cn2)C1CCCC1
InChI	1/C25H32N8O/c1-31-12-14-32(15-13-31)11-6-16-34-21-10-5-4-9-20(21)28-24-23-25(30-22(17-26)29-24)33(18-27-23)19-7-2-3-8-19/h4-5,9-10,18-19H,2-3,6-8,11-16H2,1H3,(H,28,29,30)/p+1/fC25H33N8O/h28,32H/q+1
InChI_3D	1S/C25H32N8O/c1-31-12-14-32(15-13-31)11-6-16-34-21-10-5-4-9-20(21)28-24-23-25(30-22(17-26)29-24)33(18-27-23)19-7-2-3-8-19/h4-5,9-10,18-19H,2-3,6-8,11-16H2,1H3,(H,28,29,30)/p+1
AuxInfo	1/1/N:22,13,14,2,3,23,15,16,4,5,24,17,18,19,20,25,1,6,21,9,10,7,8,12,11,26,27,33,29,28,31,32,30,34/E:(2,3)(7,8)(12,13)(14,15)/F:m/E:m/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+NOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;s3;;s1;;d4;d5s9;d8;s8;;s13;s13;s14;;;s17;s18;s15s16;;;s23;s23;t1;d6s8;d7s11;s7d12;s6s11s21;s17s18s22;s19s20s24;s9s12;s10s25;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s33;s32;/rC:-1.7333,-2.0149,0;-1.7291,3.0053,0;-2.5981,2.5103,0;-.8631,2.5052,0;-2.601,1.5051,0;2.4178,-1.0115,0;-.868,-1.5137,0;.868,-.5079,0;-.866,1.5,0;-1.735,.9949,0;.868,-1.515,0;;1.2838,-4.6925,0;2.1981,-5.1015,0;1.3879,-3.6966,0;2.8701,-4.3549,0;-7.1921,-1.2446,0;-7.5017,-2.9515,0;-6.2032,-1.4239,0;-6.5127,-3.1309,0;2.3665,-3.4907,0;-8.8205,-1.8308,0;-3.473,-1,0;-4.3405,-1.4975,0;-2.6055,-.5026,0;-2.5986,-2.5161,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;-7.8365,-2.0093,0;-5.8586,-2.368,0;0,1,0;-1.738,-.0051,0;-1.7276,3.5053,0;-3.03,2.7622,0;-.4297,2.7545,0;-3.0355,1.2577,0;2.9178,-1.0115,0;1.1288,-5.1679,0;.7947,-4.5885,0;2.6025,-5.3956,0;1.9477,-5.5342,0;.8879,-3.6964,0;1.3362,-3.1992,0;3.2738,-4.0599,0;3.2052,-4.726,0;-7.6244,-.9933,0;-7.0193,-.7754,0;-7.5046,-3.4515,0;-7.9947,-3.035,0;-6.2017,-.9239,0;-5.7107,-1.3376,0;-6.0819,-3.3847,0;-6.6869,-3.5996,0;2.8229,-3.2864,0;-8.9097,-2.3228,0;-8.7312,-1.3388,0;-9.3124,-1.7416,0;-3.7217,-.5663,0;-3.2242,-1.4338,0;-4.0917,-1.9312,0;-4.5892,-1.0637,0;-2.3567,-.9363,0;-2.8542,-.0688,0;.433,1.25,0;-5.5398,-2.7532,0;
Duplicates	ChEBI43424_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043250-0000043499/ChEBI43424_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043250-0000043499/ChEBI43424_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043250-0000043499/ChEBI43424_p7.sdf