CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189870_p0 (2532012)

Formula C₁₆H₂₄N₁₀O₃

MW 404.43

InChIKey UTLIZAPJEBBULP-SDRQFZCRNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 5

ONatoms 13

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 13

Lipinski_Violations 1

XLogP3 0

XLogP -3.75

logP -0.8046

PSA 202.06

MR 100.677

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 0.9404

PM7_Total_Energy_ev -5034.99767

PM7_Electronic_Energy_ev -44172.886

PM7_Dipole_Debye 4.49475

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.993

PM7_LUMO_Energy_ev -0.374

PM7_COSMO_Area_square_ang 370.07

PM7_COSMO_Volue_cubic_ang 473.68

PM7_Electron_Affinity_ev 0.374

PM7_Ionization_Energy_ev 8.993

PM7_Energy_Gap_ev 8.619

PM7_Global_Hardness_ev 4.3095

PM7_Global_Softness_ev 0.2320454809142592

PM7_Chemical_Potential_ev -4.6835

PM7_Electronigativity_ev 4.6835

PM7_Back_Donation_Energy_ev -1.077375

PM7_Electrophilicity_ev 2.5449787968441813

OPENEYE_Name (1~{S},2~{R},3~{R},4~{S},6~{R})-4,6-diamino-3-[2-[4-[(6-aminopurin-9-yl)methyl]triazol-1-yl]ethoxy]cyclohexane-1,2-diol

SMILES c1c(nnn1CCOC2C(CC(C(C2O)O)N)N)Cn3cnc4c3ncnc4N

Canonical_SMILES N[C@H]1C[C@@H](N)[C@@H]([C@H]([C@@H]1OCCn1nnc(c1)Cn1cnc2c1ncnc2N)O)O

InChI 1/C16H24N10O3/c17-9-3-10(18)14(13(28)12(9)27)29-2-1-26-5-8(23-24-26)4-25-7-22-11-15(19)20-6-21-16(11)25/h5-7,9-10,12-14,27-28H,1-4,17-18H2,(H2,19,20,21)/f/h19H2

InChI_3D 1S/C16H24N10O3/c17-9-3-10(18)14(13(28)12(9)27)29-2-1-26-5-8(23-24-26)4-25-7-22-11-15(19)20-6-21-16(11)25/h5-7,9-10,12-14,27-28H,1-4,17-18H2,(H2,19,20,21)/t9-,10+,12+,13-,14-/m1/s1

AuxInfo 1/1/N:15,16,8,14,1,2,3,5,9,10,4,11,13,12,7,6,25,26,24,18,17,19,20,21,23,22,27,28,29/F:m/rA:53cCCCCCCCCCCCCCCCCNNNNNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;d4;s4;;s8;s8;s9;s10;s11s12;s5;;s15;d2s6;s2d7;d3s4;s5;d20;s1s15s21;s3s6s14;s7;s9;s10;s11;s13;s12s16;s1;s2;s3;s8;s8;s9;s10;s11;s12;s13;s14;s14;s15;s15;s16;s16;s24;s24;s25;s25;s26;s26;s27;s28;/rC:1.857,-4.5381,0;-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;2.4437,-3.7284,0;.868,-1.515,0;;.707,-11.5801,0;1.6959,-11.7289,0;.336,-10.6514,0;2.3201,-10.941,0;.9603,-9.8636,0;1.9555,-10.0044,0;2.1348,-2.7774,0;2.1294,-6.3005,0;1.8176,-7.2506,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;3.3958,-4.0392,0;3.3969,-5.0408,0;2.4411,-5.3503,0;1.8258,-1.8263,0;0,1,0;1.1405,-13.3884,0;-.8273,-9.3441,0;3.4796,-12.2518,0;3.6704,-9.6556,0;1.5058,-8.2008,0;1.357,-4.5373,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;.2173,-11.6812,0;.7205,-12.0799,0;2.1355,-11.9671,0;-.0893,-10.9143,0;2.747,-10.6807,0;.5199,-9.6267,0;1.9405,-9.5046,0;1.6592,-2.9319,0;2.6103,-2.6229,0;2.6044,-6.4563,0;1.6543,-6.1446,0;1.3425,-7.0947,0;2.2927,-7.4065,0;-.433,1.25,0;.433,1.25,0;.6506,-13.4881,0;1.4718,-13.7629,0;-.67,-8.8695,0;-1.317,-9.4452,0;3.9696,-12.1521,0;3.8291,-9.1814,0;

Duplicates CHEMBL5189870_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189870_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189870_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189870_p0.sdf

Formula	C₁₆H₂₄N₁₀O₃
MW	404.43
InChIKey	UTLIZAPJEBBULP-SDRQFZCRNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	5
ONatoms	13
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	13
Lipinski_Violations	1
XLogP3	0
XLogP	-3.75
logP	-0.8046
PSA	202.06
MR	100.677
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	0.9404
PM7_Total_Energy_ev	-5034.99767
PM7_Electronic_Energy_ev	-44172.886
PM7_Dipole_Debye	4.49475
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.993
PM7_LUMO_Energy_ev	-0.374
PM7_COSMO_Area_square_ang	370.07
PM7_COSMO_Volue_cubic_ang	473.68
PM7_Electron_Affinity_ev	0.374
PM7_Ionization_Energy_ev	8.993
PM7_Energy_Gap_ev	8.619
PM7_Global_Hardness_ev	4.3095
PM7_Global_Softness_ev	0.2320454809142592
PM7_Chemical_Potential_ev	-4.6835
PM7_Electronigativity_ev	4.6835
PM7_Back_Donation_Energy_ev	-1.077375
PM7_Electrophilicity_ev	2.5449787968441813
OPENEYE_Name	(1~{S},2~{R},3~{R},4~{S},6~{R})-4,6-diamino-3-[2-[4-[(6-aminopurin-9-yl)methyl]triazol-1-yl]ethoxy]cyclohexane-1,2-diol
SMILES	c1c(nnn1CCOC2C(CC(C(C2O)O)N)N)Cn3cnc4c3ncnc4N
Canonical_SMILES	N[C@H]1C[C@@H](N)[C@@H]([C@H]([C@@H]1OCCn1nnc(c1)Cn1cnc2c1ncnc2N)O)O
InChI	1/C16H24N10O3/c17-9-3-10(18)14(13(28)12(9)27)29-2-1-26-5-8(23-24-26)4-25-7-22-11-15(19)20-6-21-16(11)25/h5-7,9-10,12-14,27-28H,1-4,17-18H2,(H2,19,20,21)/f/h19H2
InChI_3D	1S/C16H24N10O3/c17-9-3-10(18)14(13(28)12(9)27)29-2-1-26-5-8(23-24-26)4-25-7-22-11-15(19)20-6-21-16(11)25/h5-7,9-10,12-14,27-28H,1-4,17-18H2,(H2,19,20,21)/t9-,10+,12+,13-,14-/m1/s1
AuxInfo	1/1/N:15,16,8,14,1,2,3,5,9,10,4,11,13,12,7,6,25,26,24,18,17,19,20,21,23,22,27,28,29/F:m/rA:53cCCCCCCCCCCCCCCCCNNNNNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;d4;s4;;s8;s8;s9;s10;s11s12;s5;;s15;d2s6;s2d7;d3s4;s5;d20;s1s15s21;s3s6s14;s7;s9;s10;s11;s13;s12s16;s1;s2;s3;s8;s8;s9;s10;s11;s12;s13;s14;s14;s15;s15;s16;s16;s24;s24;s25;s25;s26;s26;s27;s28;/rC:1.857,-4.5381,0;-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;2.4437,-3.7284,0;.868,-1.515,0;;.707,-11.5801,0;1.6959,-11.7289,0;.336,-10.6514,0;2.3201,-10.941,0;.9603,-9.8636,0;1.9555,-10.0044,0;2.1348,-2.7774,0;2.1294,-6.3005,0;1.8176,-7.2506,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;3.3958,-4.0392,0;3.3969,-5.0408,0;2.4411,-5.3503,0;1.8258,-1.8263,0;0,1,0;1.1405,-13.3884,0;-.8273,-9.3441,0;3.4796,-12.2518,0;3.6704,-9.6556,0;1.5058,-8.2008,0;1.357,-4.5373,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;.2173,-11.6812,0;.7205,-12.0799,0;2.1355,-11.9671,0;-.0893,-10.9143,0;2.747,-10.6807,0;.5199,-9.6267,0;1.9405,-9.5046,0;1.6592,-2.9319,0;2.6103,-2.6229,0;2.6044,-6.4563,0;1.6543,-6.1446,0;1.3425,-7.0947,0;2.2927,-7.4065,0;-.433,1.25,0;.433,1.25,0;.6506,-13.4881,0;1.4718,-13.7629,0;-.67,-8.8695,0;-1.317,-9.4452,0;3.9696,-12.1521,0;3.8291,-9.1814,0;
Duplicates	CHEMBL5189870_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189870_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189870_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189870_p0.sdf