CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187924_p0 (2529866)

Formula C₁₇H₂₇N₇O₅

MW 409.44

InChIKey DRPLAOXTIXKDEC-ZMVKWLATNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 58

Rotat_Bonds 12

Unbranched_Chain 3

Chiral_Centers 5

ONatoms 12

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 12

Lipinski_Violations 1

XLogP3 0

XLogP -4.64

logP -0.1768

PSA 185.87

MR 102.536

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -144.18197

PM7_Total_Energy_ev -5231.85768

PM7_Electronic_Energy_ev -44886.88084

PM7_Dipole_Debye 7.34938

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.897

PM7_LUMO_Energy_ev -0.301

PM7_COSMO_Area_square_ang 405.57

PM7_COSMO_Volue_cubic_ang 482.39

PM7_Electron_Affinity_ev 0.301

PM7_Ionization_Energy_ev 8.897

PM7_Energy_Gap_ev 8.596

PM7_Global_Hardness_ev 4.298

PM7_Global_Softness_ev 0.23266635644485809

PM7_Chemical_Potential_ev -4.599

PM7_Electronigativity_ev 4.599

PM7_Back_Donation_Energy_ev -1.0745

PM7_Electrophilicity_ev 2.4605399022801304

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

SMILES c1nc2c(c(n1)N)ncn2C3C(C(C(O3)CN(CCC)CCC(C(=O)O)N)O)O

Canonical_SMILES CCCN(C[C@@H]1O[C@@H]([C@H]([C@H]1O)O)n1cnc2c1ncnc2N)CC[C@@H](C(=O)O)N

InChI 1/C17H27N7O5/c1-2-4-23(5-3-9(18)17(27)28)6-10-12(25)13(26)16(29-10)24-8-22-11-14(19)20-7-21-15(11)24/h7-10,12-13,16,25-26H,2-6,18H2,1H3,(H,27,28)(H2,19,20,21)/f/h27H,19H2

InChI_3D 1S/C17H27N7O5/c1-2-4-23(5-3-9(18)17(27)28)6-10-12(25)13(26)16(29-10)24-8-22-11-14(19)20-7-21-15(11)24/h7-10,12-13,16,25-26H,2-6,18H2,1H3,(H,27,28)(H2,19,20,21)/t9-,10-,12-,13-,16-/m0/s1

AuxInfo 1/1/N:11,13,14,15,16,12,1,2,17,9,3,7,8,5,4,10,6,23,22,19,18,20,24,21,28,29,25,27,26/E:(27,28)/F:11,13,14,15,16,12,1,2,17,9,3,7,8,5,4,10,6,23,22,19,18,20,24,21,28,29,27,25,26/rA:56cCCCCCCCCCCCCCCCCCNNNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;s3;;;s7;s7;s8;;s9;s11;;s13;s14;s6s14;d1s4;s1d5;d2s3;s2s4s10;s5;s17;s12s15s16;d6;s9s10;s6;s7;s8;s1;s2;s7;s8;s9;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s22;s22;s23;s23;s27;s28;s29;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-3.7088,-7.4312,0;1.965,-4.3904,0;2.6343,-3.6455,0;1.0521,-3.9822,0;2.1348,-2.7774,0;2.2117,-8.8266,0;.512,-5.6468,0;1.5423,-8.0837,0;-1.7527,-7.0146,0;.8729,-7.3408,0;-.7746,-6.8063,0;-2.7308,-7.2229,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;-2.9391,-6.2449,0;.2034,-6.598,0;-4.3783,-6.6884,0;1.1523,-2.9869,0;-4.0174,-8.3824,0;3.3809,-5.4188,0;4.0507,-2.6177,0;-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;1.8403,-9.1613,0;2.5832,-8.4919,0;2.5465,-9.198,0;.9876,-5.8011,0;.0365,-5.4925,0;1.1709,-8.4184,0;1.9137,-7.749,0;-1.6485,-7.5036,0;-1.8569,-6.5256,0;.5014,-7.6756,0;1.2443,-7.0061,0;-.8788,-6.3173,0;-.6705,-7.2953,0;-2.6266,-7.712,0;-.433,1.25,0;.433,1.25,0;-3.4147,-6.0906,0;-2.5676,-5.9101,0;-4.5065,-8.4866,0;3.3287,-5.9161,0;4.5074,-2.8213,0;

Duplicates CHEMBL5187924_p0;CHEMBL5203609_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187924_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187924_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187924_p0.sdf

Formula	C₁₇H₂₇N₇O₅
MW	409.44
InChIKey	DRPLAOXTIXKDEC-ZMVKWLATNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	58
Rotat_Bonds	12
Unbranched_Chain	3
Chiral_Centers	5
ONatoms	12
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	12
Lipinski_Violations	1
XLogP3	0
XLogP	-4.64
logP	-0.1768
PSA	185.87
MR	102.536
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-144.18197
PM7_Total_Energy_ev	-5231.85768
PM7_Electronic_Energy_ev	-44886.88084
PM7_Dipole_Debye	7.34938
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.897
PM7_LUMO_Energy_ev	-0.301
PM7_COSMO_Area_square_ang	405.57
PM7_COSMO_Volue_cubic_ang	482.39
PM7_Electron_Affinity_ev	0.301
PM7_Ionization_Energy_ev	8.897
PM7_Energy_Gap_ev	8.596
PM7_Global_Hardness_ev	4.298
PM7_Global_Softness_ev	0.23266635644485809
PM7_Chemical_Potential_ev	-4.599
PM7_Electronigativity_ev	4.599
PM7_Back_Donation_Energy_ev	-1.0745
PM7_Electrophilicity_ev	2.4605399022801304
OPENEYE_Name	(2~{S})-2-amino-4-[[(2~{S},3~{R},4~{S},5~{S})-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl-propyl-amino]butanoic acid
SMILES	c1nc2c(c(n1)N)ncn2C3C(C(C(O3)CN(CCC)CCC(C(=O)O)N)O)O
Canonical_SMILES	CCCN(C[C@@H]1O[C@@H]([C@H]([C@H]1O)O)n1cnc2c1ncnc2N)CC[C@@H](C(=O)O)N
InChI	1/C17H27N7O5/c1-2-4-23(5-3-9(18)17(27)28)6-10-12(25)13(26)16(29-10)24-8-22-11-14(19)20-7-21-15(11)24/h7-10,12-13,16,25-26H,2-6,18H2,1H3,(H,27,28)(H2,19,20,21)/f/h27H,19H2
InChI_3D	1S/C17H27N7O5/c1-2-4-23(5-3-9(18)17(27)28)6-10-12(25)13(26)16(29-10)24-8-22-11-14(19)20-7-21-15(11)24/h7-10,12-13,16,25-26H,2-6,18H2,1H3,(H,27,28)(H2,19,20,21)/t9-,10-,12-,13-,16-/m0/s1
AuxInfo	1/1/N:11,13,14,15,16,12,1,2,17,9,3,7,8,5,4,10,6,23,22,19,18,20,24,21,28,29,25,27,26/E:(27,28)/F:11,13,14,15,16,12,1,2,17,9,3,7,8,5,4,10,6,23,22,19,18,20,24,21,28,29,27,25,26/rA:56cCCCCCCCCCCCCCCCCCNNNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;s3;;;s7;s7;s8;;s9;s11;;s13;s14;s6s14;d1s4;s1d5;d2s3;s2s4s10;s5;s17;s12s15s16;d6;s9s10;s6;s7;s8;s1;s2;s7;s8;s9;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s22;s22;s23;s23;s27;s28;s29;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-3.7088,-7.4312,0;1.965,-4.3904,0;2.6343,-3.6455,0;1.0521,-3.9822,0;2.1348,-2.7774,0;2.2117,-8.8266,0;.512,-5.6468,0;1.5423,-8.0837,0;-1.7527,-7.0146,0;.8729,-7.3408,0;-.7746,-6.8063,0;-2.7308,-7.2229,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;-2.9391,-6.2449,0;.2034,-6.598,0;-4.3783,-6.6884,0;1.1523,-2.9869,0;-4.0174,-8.3824,0;3.3809,-5.4188,0;4.0507,-2.6177,0;-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;1.8403,-9.1613,0;2.5832,-8.4919,0;2.5465,-9.198,0;.9876,-5.8011,0;.0365,-5.4925,0;1.1709,-8.4184,0;1.9137,-7.749,0;-1.6485,-7.5036,0;-1.8569,-6.5256,0;.5014,-7.6756,0;1.2443,-7.0061,0;-.8788,-6.3173,0;-.6705,-7.2953,0;-2.6266,-7.712,0;-.433,1.25,0;.433,1.25,0;-3.4147,-6.0906,0;-2.5676,-5.9101,0;-4.5065,-8.4866,0;3.3287,-5.9161,0;4.5074,-2.8213,0;
Duplicates	CHEMBL5187924_p0;CHEMBL5203609_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187924_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187924_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187924_p0.sdf