CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07965_p0 (7475)

Formula C₁₉H₂₈N₈

MW 368.48

InChIKey OGODDSLNRULSMM-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.6

logP 1.63878

PSA 85.9

MR 112.877

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 106.25317

PM7_Total_Energy_ev -4199.6908

PM7_Electronic_Energy_ev -35324.70042

PM7_Dipole_Debye 5.5163

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.841

PM7_LUMO_Energy_ev -1.031

PM7_COSMO_Area_square_ang 412.97

PM7_COSMO_Volue_cubic_ang 459.44

PM7_Electron_Affinity_ev 1.031

PM7_Ionization_Energy_ev 8.841

PM7_Energy_Gap_ev 7.81

PM7_Global_Hardness_ev 3.905

PM7_Global_Softness_ev 0.2560819462227913

PM7_Chemical_Potential_ev -4.936

PM7_Electronigativity_ev 4.936

PM7_Back_Donation_Energy_ev -0.97625

PM7_Electrophilicity_ev 3.1196025608194624

OPENEYE_Name 6-(cyclohexylamino)-9-[2-(4-methylpiperazin-1-yl)ethyl]purine-2-carbonitrile

SMILES C(#N)c1nc2c(c(n1)NC3CCCCC3)ncn2CCN4CCN(CC4)C

Canonical_SMILES N#Cc1nc(NC2CCCCC2)c2c(n1)n(CCN1CCN(CC1)C)cn2

InChI 1/C19H28N8/c1-25-7-9-26(10-8-25)11-12-27-14-21-17-18(22-15-5-3-2-4-6-15)23-16(13-20)24-19(17)27/h14-15H,2-12H2,1H3,(H,22,23,24)/f/h22H

InChI_3D 1S/C19H28N8/c1-25-7-9-26(10-8-25)11-12-27-14-21-17-18(22-15-5-3-2-4-6-15)23-16(13-20)24-19(17)27/h14-15H,2-12H2,1H3,(H,22,23,24)

AuxInfo 1/1/N:17,7,8,9,10,11,12,13,14,15,19,18,1,2,16,3,4,6,5,20,21,27,23,22,25,26,24/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCNNNNNNNNHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;;d4;s4;;s7;s7;s8;s9;;;s12;s13;s10s11;;;s18;t1;d2s4;d3s5;s3d6;s2s5s18;s12s13s17;s14s15s19;s6s16;s2;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s19;s19;s27;/rC:-1.7333,-2.0149,0;2.4178,-1.0115,0;-.868,-1.5137,0;.868,-.5079,0;.868,-1.515,0;;-2.1994,3.7655,0;-1.2144,3.5928,0;-2.846,3.0026,0;-.8725,2.6475,0;-2.504,2.0573,0;2.3951,-6.3861,0;4.045,-5.8501,0;2.0846,-5.4302,0;3.7345,-4.8942,0;-1.5155,1.875,0;3.6828,-7.5424,0;2.1348,-2.7774,0;2.4437,-3.7284,0;-2.5986,-2.5161,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;3.3738,-6.5914,0;2.7527,-4.6795,0;0,1,0;2.9178,-1.0115,0;-2.6317,4.0168,0;-2.0279,4.2352,0;-1.2144,4.0928,0;-.7219,3.6791,0;-3.2797,2.7539,0;-3.1659,3.3869,0;-.4395,2.8975,0;-.5503,2.2651,0;-2.507,1.5573,0;-2.9968,1.9724,0;2.3785,-6.8858,0;1.9,-6.4561,0;4.4867,-5.6158,0;4.3521,-6.2447,0;1.6435,-5.6657,0;1.7752,-5.0374,0;3.7539,-4.3946,0;4.2297,-4.8256,0;-1.6884,1.4058,0;3.2072,-7.6969,0;4.1583,-7.3879,0;3.8373,-8.018,0;1.6592,-2.9319,0;2.6103,-2.6229,0;2.9193,-3.574,0;1.9682,-3.8829,0;.433,1.25,0;

Duplicates DB07965_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07965_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07965_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07965_p0.sdf

Formula	C₁₉H₂₈N₈
MW	368.48
InChIKey	OGODDSLNRULSMM-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.6
logP	1.63878
PSA	85.9
MR	112.877
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	106.25317
PM7_Total_Energy_ev	-4199.6908
PM7_Electronic_Energy_ev	-35324.70042
PM7_Dipole_Debye	5.5163
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.841
PM7_LUMO_Energy_ev	-1.031
PM7_COSMO_Area_square_ang	412.97
PM7_COSMO_Volue_cubic_ang	459.44
PM7_Electron_Affinity_ev	1.031
PM7_Ionization_Energy_ev	8.841
PM7_Energy_Gap_ev	7.81
PM7_Global_Hardness_ev	3.905
PM7_Global_Softness_ev	0.2560819462227913
PM7_Chemical_Potential_ev	-4.936
PM7_Electronigativity_ev	4.936
PM7_Back_Donation_Energy_ev	-0.97625
PM7_Electrophilicity_ev	3.1196025608194624
OPENEYE_Name	6-(cyclohexylamino)-9-[2-(4-methylpiperazin-1-yl)ethyl]purine-2-carbonitrile
SMILES	C(#N)c1nc2c(c(n1)NC3CCCCC3)ncn2CCN4CCN(CC4)C
Canonical_SMILES	N#Cc1nc(NC2CCCCC2)c2c(n1)n(CCN1CCN(CC1)C)cn2
InChI	1/C19H28N8/c1-25-7-9-26(10-8-25)11-12-27-14-21-17-18(22-15-5-3-2-4-6-15)23-16(13-20)24-19(17)27/h14-15H,2-12H2,1H3,(H,22,23,24)/f/h22H
InChI_3D	1S/C19H28N8/c1-25-7-9-26(10-8-25)11-12-27-14-21-17-18(22-15-5-3-2-4-6-15)23-16(13-20)24-19(17)27/h14-15H,2-12H2,1H3,(H,22,23,24)
AuxInfo	1/1/N:17,7,8,9,10,11,12,13,14,15,19,18,1,2,16,3,4,6,5,20,21,27,23,22,25,26,24/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCNNNNNNNNHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;;d4;s4;;s7;s7;s8;s9;;;s12;s13;s10s11;;;s18;t1;d2s4;d3s5;s3d6;s2s5s18;s12s13s17;s14s15s19;s6s16;s2;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s19;s19;s27;/rC:-1.7333,-2.0149,0;2.4178,-1.0115,0;-.868,-1.5137,0;.868,-.5079,0;.868,-1.515,0;;-2.1994,3.7655,0;-1.2144,3.5928,0;-2.846,3.0026,0;-.8725,2.6475,0;-2.504,2.0573,0;2.3951,-6.3861,0;4.045,-5.8501,0;2.0846,-5.4302,0;3.7345,-4.8942,0;-1.5155,1.875,0;3.6828,-7.5424,0;2.1348,-2.7774,0;2.4437,-3.7284,0;-2.5986,-2.5161,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;3.3738,-6.5914,0;2.7527,-4.6795,0;0,1,0;2.9178,-1.0115,0;-2.6317,4.0168,0;-2.0279,4.2352,0;-1.2144,4.0928,0;-.7219,3.6791,0;-3.2797,2.7539,0;-3.1659,3.3869,0;-.4395,2.8975,0;-.5503,2.2651,0;-2.507,1.5573,0;-2.9968,1.9724,0;2.3785,-6.8858,0;1.9,-6.4561,0;4.4867,-5.6158,0;4.3521,-6.2447,0;1.6435,-5.6657,0;1.7752,-5.0374,0;3.7539,-4.3946,0;4.2297,-4.8256,0;-1.6884,1.4058,0;3.2072,-7.6969,0;4.1583,-7.3879,0;3.8373,-8.018,0;1.6592,-2.9319,0;2.6103,-2.6229,0;2.9193,-3.574,0;1.9682,-3.8829,0;.433,1.25,0;
Duplicates	DB07965_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07965_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07965_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07965_p0.sdf