CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07965_p7 (7476)

Formula C₁₉H₂₉N₈

MW 369.49

InChIKey OGODDSLNRULSMM-NBOGXYNANA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 56

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.6

logP 1.85298

PSA 87.1

MR 113.839

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 247.957

PM7_Total_Energy_ev -4206.85618

PM7_Electronic_Energy_ev -35930.85825

PM7_Dipole_Debye 18.94164

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.322

PM7_LUMO_Energy_ev -3.992

PM7_COSMO_Area_square_ang 413.54

PM7_COSMO_Volue_cubic_ang 464.36

PM7_Electron_Affinity_ev 3.992

PM7_Ionization_Energy_ev 11.322

PM7_Energy_Gap_ev 7.33

PM7_Global_Hardness_ev 3.665

PM7_Global_Softness_ev 0.2728512960436562

PM7_Chemical_Potential_ev -7.657

PM7_Electronigativity_ev 7.657

PM7_Back_Donation_Energy_ev -0.91625

PM7_Electrophilicity_ev 7.998587858117326

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

SMILES C(#N)c1nc2c(c(n1)NC3CCCCC3)ncn2CC[NH+]4CCN(CC4)C

Canonical_SMILES N#Cc1nc(NC2CCCCC2)c2c(n1)n(cn2)CC[NH+]1CCN(CC1)C

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)/p+1/fC19H29N8/h22,26H/q+1

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)/p+1

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:56nCCCCCCCCCCCCCCCCCCCNNNNNNN+NHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s26;/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;1.6114,-6.4676,0;3.2186,-7.1207,0;1.9898,-5.5365,0;3.597,-6.1895,0;-1.5155,1.875,0;1.8513,-8.1816,0;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;2.2277,-7.2552,0;2.9844,-5.3928,0;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;1.2768,-6.8392,0;1.1877,-6.2022,0;3.7074,-7.226,0;3.1993,-7.6203,0;1.5007,-5.4325,0;2.0063,-5.0367,0;3.9337,-5.8199,0;4.02,-6.4561,0;-1.6884,1.4058,0;2.3145,-8.3698,0;1.3881,-7.9934,0;1.6631,-8.6448,0;1.6592,-2.9319,0;2.6103,-2.6229,0;2.9193,-3.574,0;1.9682,-3.8829,0;.433,1.25,0;3.4268,-5.1598,0;

Duplicates DB07965_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07965_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07965_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07965_p7.sdf

Formula	C₁₉H₂₉N₈
MW	369.49
InChIKey	OGODDSLNRULSMM-NBOGXYNANA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	56
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.6
logP	1.85298
PSA	87.1
MR	113.839
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	247.957
PM7_Total_Energy_ev	-4206.85618
PM7_Electronic_Energy_ev	-35930.85825
PM7_Dipole_Debye	18.94164
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.322
PM7_LUMO_Energy_ev	-3.992
PM7_COSMO_Area_square_ang	413.54
PM7_COSMO_Volue_cubic_ang	464.36
PM7_Electron_Affinity_ev	3.992
PM7_Ionization_Energy_ev	11.322
PM7_Energy_Gap_ev	7.33
PM7_Global_Hardness_ev	3.665
PM7_Global_Softness_ev	0.2728512960436562
PM7_Chemical_Potential_ev	-7.657
PM7_Electronigativity_ev	7.657
PM7_Back_Donation_Energy_ev	-0.91625
PM7_Electrophilicity_ev	7.998587858117326
OPENEYE_Name	6-(cyclohexylamino)-9-[2-(4-methylpiperazin-1-ium-1-yl)ethyl]purine-2-carbonitrile
SMILES	C(#N)c1nc2c(c(n1)NC3CCCCC3)ncn2CC[NH+]4CCN(CC4)C
Canonical_SMILES	N#Cc1nc(NC2CCCCC2)c2c(n1)n(cn2)CC[NH+]1CCN(CC1)C
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)/p+1/fC19H29N8/h22,26H/q+1
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)/p+1
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:56nCCCCCCCCCCCCCCCCCCCNNNNNNN+NHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s26;/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;1.6114,-6.4676,0;3.2186,-7.1207,0;1.9898,-5.5365,0;3.597,-6.1895,0;-1.5155,1.875,0;1.8513,-8.1816,0;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;2.2277,-7.2552,0;2.9844,-5.3928,0;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;1.2768,-6.8392,0;1.1877,-6.2022,0;3.7074,-7.226,0;3.1993,-7.6203,0;1.5007,-5.4325,0;2.0063,-5.0367,0;3.9337,-5.8199,0;4.02,-6.4561,0;-1.6884,1.4058,0;2.3145,-8.3698,0;1.3881,-7.9934,0;1.6631,-8.6448,0;1.6592,-2.9319,0;2.6103,-2.6229,0;2.9193,-3.574,0;1.9682,-3.8829,0;.433,1.25,0;3.4268,-5.1598,0;
Duplicates	DB07965_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07965_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07965_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07965_p7.sdf