CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI43424_p0 (13237)

Formula C₂₅H₃₂N₈O

MW 460.58

InChIKey VWGLHPDSAYQVRM-LBOYIXSDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 70

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 9

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.6

logP 3.52178

PSA 95.13

MR 139.607

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 99.54176

PM7_Total_Energy_ev -5285.03069

PM7_Electronic_Energy_ev -52421.64457

PM7_Dipole_Debye 6.38908

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.502

PM7_LUMO_Energy_ev -1.187

PM7_COSMO_Area_square_ang 463.11

PM7_COSMO_Volue_cubic_ang 569.94

PM7_Electron_Affinity_ev 1.187

PM7_Ionization_Energy_ev 8.502

PM7_Energy_Gap_ev 7.315

PM7_Global_Hardness_ev 3.6575

PM7_Global_Softness_ev 0.2734107997265892

PM7_Chemical_Potential_ev -4.8445

PM7_Electronigativity_ev 4.8445

PM7_Back_Donation_Energy_ev -0.914375

PM7_Electrophilicity_ev 3.2083636705399865

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

SMILES C(#N)c1nc2c(c(n1)Nc3ccccc3OCCCN4CCN(CC4)C)ncn2C5CCCC5

Canonical_SMILES N#Cc1nc(Nc2ccccc2OCCCN2CCN(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)/f/h28H

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)

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:66nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-1.7333,-2.0149,0;-2.6011,1.4948,0;-2.607,2.4948,0;-1.7351,.9948,0;-1.738,3,0;2.4178,-1.0115,0;-.868,-1.5137,0;.868,-.5079,0;-.866,1.5,0;-.8631,2.5051,0;.868,-1.515,0;;1.2838,-4.6925,0;2.1981,-5.1015,0;1.3879,-3.6966,0;2.8701,-4.3549,0;.8526,8.5228,0;-.8822,8.5177,0;.8556,7.5177,0;-.8792,7.5126,0;2.3665,-3.4907,0;-.0192,10.0179,0;-.0044,5.0077,0;-.0074,6.0077,0;-.0015,4.0077,0;-2.5986,-2.5161,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;-.0162,9.0179,0;-.0103,7.0077,0;0,1,0;.0015,3.0077,0;-3.0334,1.2435,0;-3.0411,2.7429,0;-1.7343,.4948,0;-1.7409,3.5,0;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;1.0214,8.9935,0;1.3454,8.4379,0;-1.3744,8.4299,0;-1.0537,8.9874,0;1.3476,7.607,0;1.0298,7.0491,0;-1.0506,7.0429,0;-1.3717,7.5989,0;2.8229,-3.2864,0;-.5192,10.0164,0;.4808,10.0193,0;-.0207,10.5179,0;.4956,5.0092,0;-.5044,5.0062,0;-.5074,6.0062,0;.4926,6.0092,0;.4985,4.0092,0;-.5015,4.0062,0;.433,1.25,0;

Duplicates ChEBI43424_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043250-0000043499/ChEBI43424_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043250-0000043499/ChEBI43424_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043250-0000043499/ChEBI43424_p0.sdf

Formula	C₂₅H₃₂N₈O
MW	460.58
InChIKey	VWGLHPDSAYQVRM-LBOYIXSDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	70
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	9
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.6
logP	3.52178
PSA	95.13
MR	139.607
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	99.54176
PM7_Total_Energy_ev	-5285.03069
PM7_Electronic_Energy_ev	-52421.64457
PM7_Dipole_Debye	6.38908
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.502
PM7_LUMO_Energy_ev	-1.187
PM7_COSMO_Area_square_ang	463.11
PM7_COSMO_Volue_cubic_ang	569.94
PM7_Electron_Affinity_ev	1.187
PM7_Ionization_Energy_ev	8.502
PM7_Energy_Gap_ev	7.315
PM7_Global_Hardness_ev	3.6575
PM7_Global_Softness_ev	0.2734107997265892
PM7_Chemical_Potential_ev	-4.8445
PM7_Electronigativity_ev	4.8445
PM7_Back_Donation_Energy_ev	-0.914375
PM7_Electrophilicity_ev	3.2083636705399865
OPENEYE_Name	9-cyclopentyl-6-[2-[3-(4-methylpiperazin-1-yl)propoxy]anilino]purine-2-carbonitrile
SMILES	C(#N)c1nc2c(c(n1)Nc3ccccc3OCCCN4CCN(CC4)C)ncn2C5CCCC5
Canonical_SMILES	N#Cc1nc(Nc2ccccc2OCCCN2CCN(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)/f/h28H
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)
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:66nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-1.7333,-2.0149,0;-2.6011,1.4948,0;-2.607,2.4948,0;-1.7351,.9948,0;-1.738,3,0;2.4178,-1.0115,0;-.868,-1.5137,0;.868,-.5079,0;-.866,1.5,0;-.8631,2.5051,0;.868,-1.515,0;;1.2838,-4.6925,0;2.1981,-5.1015,0;1.3879,-3.6966,0;2.8701,-4.3549,0;.8526,8.5228,0;-.8822,8.5177,0;.8556,7.5177,0;-.8792,7.5126,0;2.3665,-3.4907,0;-.0192,10.0179,0;-.0044,5.0077,0;-.0074,6.0077,0;-.0015,4.0077,0;-2.5986,-2.5161,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;-.0162,9.0179,0;-.0103,7.0077,0;0,1,0;.0015,3.0077,0;-3.0334,1.2435,0;-3.0411,2.7429,0;-1.7343,.4948,0;-1.7409,3.5,0;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;1.0214,8.9935,0;1.3454,8.4379,0;-1.3744,8.4299,0;-1.0537,8.9874,0;1.3476,7.607,0;1.0298,7.0491,0;-1.0506,7.0429,0;-1.3717,7.5989,0;2.8229,-3.2864,0;-.5192,10.0164,0;.4808,10.0193,0;-.0207,10.5179,0;.4956,5.0092,0;-.5044,5.0062,0;-.5074,6.0062,0;.4926,6.0092,0;.4985,4.0092,0;-.5015,4.0062,0;.433,1.25,0;
Duplicates	ChEBI43424_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043250-0000043499/ChEBI43424_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043250-0000043499/ChEBI43424_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043250-0000043499/ChEBI43424_p0.sdf