CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195877_p7 (2538619)

Formula C₂₁H₃₃N₉O₃

MW 459.55

InChIKey YWUJVBSQHYBLFQ-DNRLOTMZNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 66

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 69

Rotat_Bonds 13

Unbranched_Chain 4

Chiral_Centers 4

ONatoms 12

HB_Donor 6

HB_Acceptor 6

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP -1.14

logP -1.904

PSA 176.31

MR 125.094

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 298.6203

PM7_Total_Energy_ev -5570.39383

PM7_Electronic_Energy_ev -58175.20795

PM7_Dipole_Debye 15.96604

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.882

PM7_LUMO_Energy_ev -6.223

PM7_COSMO_Area_square_ang 394.06

PM7_COSMO_Volue_cubic_ang 546.18

PM7_Electron_Affinity_ev 6.223

PM7_Ionization_Energy_ev 13.882

PM7_Energy_Gap_ev 7.659

PM7_Global_Hardness_ev 3.8295

PM7_Global_Softness_ev 0.2611306959133046

PM7_Chemical_Potential_ev -10.0525

PM7_Electronigativity_ev 10.0525

PM7_Back_Donation_Energy_ev -0.957375

PM7_Electrophilicity_ev 13.19398828176002

OPENEYE_Name (~{S})-[(2~{S},3~{R},4~{S},5~{S})-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl-(3-azaniumylpropyl)-[3-(2-pyridylamino)propyl]ammonium

SMILES c1ccnc(c1)NCCC[NH+](CC2C(C(C(O2)n3cnc4c3ncnc4N)O)O)CCC[NH3+]

Canonical_SMILES [NH3+]CCC[N@H+](C[C@@H]1O[C@@H]([C@H]([C@H]1O)O)n1cnc2c1ncnc2N)CCCNc1ccccn1

InChI 1/C21H31N9O3/c22-6-3-9-29(10-4-8-25-15-5-1-2-7-24-15)11-14-17(31)18(32)21(33-14)30-13-28-16-19(23)26-12-27-20(16)30/h1-2,5,7,12-14,17-18,21,31-32H,3-4,6,8-11,22H2,(H,24,25)(H2,23,26,27)/p+2/fC21H33N9O3/h22,25,29H,23H2/q+2

InChI_3D 1S/C21H31N9O3/c22-6-3-9-29(10-4-8-25-15-5-1-2-7-24-15)11-14-17(31)18(32)21(33-14)30-13-28-16-19(23)26-12-27-20(16)30/h1-2,5,7,12-14,17-18,21,31-32H,3-4,6,8-11,22H2,(H,24,25)(H2,23,26,27)/p+2/t14-,17-,18-,21-/m0/s1

AuxInfo 1/1/N:1,2,16,17,3,18,4,19,20,21,15,5,6,13,9,7,11,12,10,8,14,28,27,22,29,24,23,25,30,26,32,33,31/F:m/rA:66cCCCCCCCCCCCCCCCCCCCCCNNNNNNN+NN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d7;d3;s7;;s11;s11;s12;s13;;;s16;s17;s16;s17;d4s9;d5s8;s5d10;d6s7;s6s8s14;s10;s18;s9s19;s15s20s21;s13s14;s11;s12;s1;s2;s3;s4;s5;s6;s11;s12;s13;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s27;s27;s28;s28;s29;s32;s33;s28;s30;/rC:-4.975,-3.0999,0;-4.2361,-2.4261,0;-4.7667,-4.078,0;-3.279,-2.7335,0;-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;-3.8096,-4.3854,0;;1.965,-4.3904,0;2.6343,-3.6455,0;1.0521,-3.9822,0;2.1348,-2.7774,0;.512,-5.6468,0;2.1058,-7.2152,0;-1.6989,-5.9807,0;1.7972,-8.1664,0;-2.6501,-5.6721,0;1.1546,-6.9066,0;-.7478,-6.2894,0;-3.061,-3.7147,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;1.4886,-9.1176,0;-3.6013,-5.3635,0;.2034,-6.598,0;1.1523,-2.9869,0;3.3809,-5.4188,0;4.0507,-2.6177,0;-5.4511,-2.947,0;-4.3424,-1.9376,0;-5.1376,-4.4133,0;-2.9096,-2.3966,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;1.7146,-4.8232,0;2.969,-4.017,0;.5628,-3.8795,0;2.5917,-2.5743,0;.9876,-5.8011,0;.0365,-5.4925,0;2.2601,-6.7396,0;2.5814,-7.3695,0;-1.5446,-5.5051,0;-1.8533,-6.4563,0;2.2728,-8.3207,0;1.3216,-8.0121,0;-2.8044,-6.1477,0;-2.4958,-5.1965,0;1.0003,-7.3822,0;1.3089,-6.431,0;-.5934,-5.8138,0;-.9021,-6.7649,0;-.433,1.25,0;.433,1.25,0;1.9641,-9.2719,0;1.013,-8.9633,0;-3.9727,-5.6982,0;3.8376,-5.2154,0;4.5074,-2.8213,0;1.3342,-9.5932,0;.0491,-7.0736,0;

Duplicates CHEMBL5195877_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195877_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195877_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195877_p7.sdf

Formula	C₂₁H₃₃N₉O₃
MW	459.55
InChIKey	YWUJVBSQHYBLFQ-DNRLOTMZNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	66
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	69
Rotat_Bonds	13
Unbranched_Chain	4
Chiral_Centers	4
ONatoms	12
HB_Donor	6
HB_Acceptor	6
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	-1.14
logP	-1.904
PSA	176.31
MR	125.094
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	298.6203
PM7_Total_Energy_ev	-5570.39383
PM7_Electronic_Energy_ev	-58175.20795
PM7_Dipole_Debye	15.96604
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.882
PM7_LUMO_Energy_ev	-6.223
PM7_COSMO_Area_square_ang	394.06
PM7_COSMO_Volue_cubic_ang	546.18
PM7_Electron_Affinity_ev	6.223
PM7_Ionization_Energy_ev	13.882
PM7_Energy_Gap_ev	7.659
PM7_Global_Hardness_ev	3.8295
PM7_Global_Softness_ev	0.2611306959133046
PM7_Chemical_Potential_ev	-10.0525
PM7_Electronigativity_ev	10.0525
PM7_Back_Donation_Energy_ev	-0.957375
PM7_Electrophilicity_ev	13.19398828176002
OPENEYE_Name	(~{S})-[(2~{S},3~{R},4~{S},5~{S})-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl-(3-azaniumylpropyl)-[3-(2-pyridylamino)propyl]ammonium
SMILES	c1ccnc(c1)NCCC[NH+](CC2C(C(C(O2)n3cnc4c3ncnc4N)O)O)CCC[NH3+]
Canonical_SMILES	[NH3+]CCC[N@H+](C[C@@H]1O[C@@H]([C@H]([C@H]1O)O)n1cnc2c1ncnc2N)CCCNc1ccccn1
InChI	1/C21H31N9O3/c22-6-3-9-29(10-4-8-25-15-5-1-2-7-24-15)11-14-17(31)18(32)21(33-14)30-13-28-16-19(23)26-12-27-20(16)30/h1-2,5,7,12-14,17-18,21,31-32H,3-4,6,8-11,22H2,(H,24,25)(H2,23,26,27)/p+2/fC21H33N9O3/h22,25,29H,23H2/q+2
InChI_3D	1S/C21H31N9O3/c22-6-3-9-29(10-4-8-25-15-5-1-2-7-24-15)11-14-17(31)18(32)21(33-14)30-13-28-16-19(23)26-12-27-20(16)30/h1-2,5,7,12-14,17-18,21,31-32H,3-4,6,8-11,22H2,(H,24,25)(H2,23,26,27)/p+2/t14-,17-,18-,21-/m0/s1
AuxInfo	1/1/N:1,2,16,17,3,18,4,19,20,21,15,5,6,13,9,7,11,12,10,8,14,28,27,22,29,24,23,25,30,26,32,33,31/F:m/rA:66cCCCCCCCCCCCCCCCCCCCCCNNNNNNN+NN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d7;d3;s7;;s11;s11;s12;s13;;;s16;s17;s16;s17;d4s9;d5s8;s5d10;d6s7;s6s8s14;s10;s18;s9s19;s15s20s21;s13s14;s11;s12;s1;s2;s3;s4;s5;s6;s11;s12;s13;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s27;s27;s28;s28;s29;s32;s33;s28;s30;/rC:-4.975,-3.0999,0;-4.2361,-2.4261,0;-4.7667,-4.078,0;-3.279,-2.7335,0;-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;-3.8096,-4.3854,0;;1.965,-4.3904,0;2.6343,-3.6455,0;1.0521,-3.9822,0;2.1348,-2.7774,0;.512,-5.6468,0;2.1058,-7.2152,0;-1.6989,-5.9807,0;1.7972,-8.1664,0;-2.6501,-5.6721,0;1.1546,-6.9066,0;-.7478,-6.2894,0;-3.061,-3.7147,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;1.4886,-9.1176,0;-3.6013,-5.3635,0;.2034,-6.598,0;1.1523,-2.9869,0;3.3809,-5.4188,0;4.0507,-2.6177,0;-5.4511,-2.947,0;-4.3424,-1.9376,0;-5.1376,-4.4133,0;-2.9096,-2.3966,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;1.7146,-4.8232,0;2.969,-4.017,0;.5628,-3.8795,0;2.5917,-2.5743,0;.9876,-5.8011,0;.0365,-5.4925,0;2.2601,-6.7396,0;2.5814,-7.3695,0;-1.5446,-5.5051,0;-1.8533,-6.4563,0;2.2728,-8.3207,0;1.3216,-8.0121,0;-2.8044,-6.1477,0;-2.4958,-5.1965,0;1.0003,-7.3822,0;1.3089,-6.431,0;-.5934,-5.8138,0;-.9021,-6.7649,0;-.433,1.25,0;.433,1.25,0;1.9641,-9.2719,0;1.013,-8.9633,0;-3.9727,-5.6982,0;3.8376,-5.2154,0;4.5074,-2.8213,0;1.3342,-9.5932,0;.0491,-7.0736,0;
Duplicates	CHEMBL5195877_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195877_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195877_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195877_p7.sdf