CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192091_s0_t0 (105767)

Formula C₁₉H₂₃N₅O₄

MW 385.42

InChIKey HXHXXRQXIQGPQM-QQNSLWEFNA-O

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 9

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.56

logP 0.7681

PSA 128.45

MR 102.639

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -57.78604

PM7_Total_Energy_ev -4754.29326

PM7_Electronic_Energy_ev -38426.80926

PM7_Dipole_Debye 3.49197

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.983

PM7_LUMO_Energy_ev -0.439

PM7_COSMO_Area_square_ang 389.85

PM7_COSMO_Volue_cubic_ang 445.97

PM7_Electron_Affinity_ev 0.439

PM7_Ionization_Energy_ev 8.983

PM7_Energy_Gap_ev 8.544

PM7_Global_Hardness_ev 4.272

PM7_Global_Softness_ev 0.2340823970037453

PM7_Chemical_Potential_ev -4.711

PM7_Electronigativity_ev 4.711

PM7_Back_Donation_Energy_ev -1.068

PM7_Electrophilicity_ev 2.5975562968164794

OPENEYE_Name (2~{R},3~{S},4~{R},5~{R})-2-(hydroxymethyl)-5-[6-[[(1~{R})-1-methyl-2-phenyl-ethyl]amino]purin-9-ium-1-id-9-yl]tetrahydrofuran-3,4-diol

SMILES c1ccc(cc1)CC(C)Nc2c-3nc[n+](c3nc[n-]2)C4C(C(C(O4)CO)O)O

Canonical_SMILES OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1nc[nH]c2N[C@@H](Cc1ccccc1)C

InChI 1/C19H22N5O4/c1-11(7-12-5-3-2-4-6-12)23-17-14-18(21-9-20-17)24(10-22-14)19-16(27)15(26)13(8-25)28-19/h2-6,9-11,13,15-16,19,25-27H,7-8H2,1H3/q-1/p+1/fC19H23N5O4/h23H/q

InChI_3D 1S/C19H24N5O4/c1-11(7-12-5-3-2-4-6-12)23-17-14-18(21-9-20-17)24(10-22-14)19-16(27)15(26)13(8-25)28-19/h2-6,9-11,13,15-16,19,23,25-27H,7-8H2,1H3,(H,20,21)/t11-,13-,15-,16-,19-/m1/s1

AuxInfo 1/5/N:16,1,2,3,4,5,17,18,7,8,19,6,14,9,12,13,10,11,15,20,21,22,24,23,28,26,27,25/E:(3,4)(5,6)/F:m/E:m/CRV:20-1/rA:51cCCCCCCCCCCCCCCCCCCCN-NNN+NOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;d9;s9;;s12;s12;s13;;s6;s14;s16s17;s7s10;d7s11;d8s9;s8d11s15;s10s19;s14s15;s12;s13;s18;s1;s2;s3;s4;s5;s7;s8;s12;s13;s14;s15;s16;s16;s16;s17;s17;s18;s18;s19;s24;s26;s27;s28;/rC:1.1392,4.9731,0;.1391,4.976,0;1.6417,4.1085,0;-.3635,4.1055,0;1.1391,3.238,0;.134,3.2321,0;-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;;.868,-1.515,0;1.965,-4.3904,0;2.6343,-3.6455,0;1.0521,-3.9822,0;2.1348,-2.7774,0;-1.7321,2,0;-.366,2.366,0;-.6605,-3.6225,0;-.866,1.5,0;-.868,-.5079,0;0,-2.0116,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;1.1523,-2.9869,0;3.3809,-5.4188,0;4.0507,-2.6177,0;-1.6392,-3.417,0;1.3892,5.4061,0;-.1102,5.4094,0;2.1417,4.1092,0;-.8634,4.107,0;1.3904,2.8057,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;1.7146,-4.8232,0;2.969,-4.017,0;.8978,-4.4578,0;2.5917,-2.5743,0;-1.4821,2.433,0;-2.1651,2.25,0;-1.9821,1.567,0;-.799,2.616,0;.067,2.116,0;-.7633,-4.1119,0;-.5577,-3.1332,0;-1.116,1.067,0;.433,1.25,0;3.3287,-5.9161,0;4.5074,-2.8213,0;-1.9728,-3.7894,0;

Duplicates ChEBI192091_s0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192091_s0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192091_s0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192091_s0_t0.sdf

Formula	C₁₉H₂₃N₅O₄
MW	385.42
InChIKey	HXHXXRQXIQGPQM-QQNSLWEFNA-O
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	9
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.56
logP	0.7681
PSA	128.45
MR	102.639
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-57.78604
PM7_Total_Energy_ev	-4754.29326
PM7_Electronic_Energy_ev	-38426.80926
PM7_Dipole_Debye	3.49197
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.983
PM7_LUMO_Energy_ev	-0.439
PM7_COSMO_Area_square_ang	389.85
PM7_COSMO_Volue_cubic_ang	445.97
PM7_Electron_Affinity_ev	0.439
PM7_Ionization_Energy_ev	8.983
PM7_Energy_Gap_ev	8.544
PM7_Global_Hardness_ev	4.272
PM7_Global_Softness_ev	0.2340823970037453
PM7_Chemical_Potential_ev	-4.711
PM7_Electronigativity_ev	4.711
PM7_Back_Donation_Energy_ev	-1.068
PM7_Electrophilicity_ev	2.5975562968164794
OPENEYE_Name	(2~{R},3~{S},4~{R},5~{R})-2-(hydroxymethyl)-5-[6-[[(1~{R})-1-methyl-2-phenyl-ethyl]amino]purin-9-ium-1-id-9-yl]tetrahydrofuran-3,4-diol
SMILES	c1ccc(cc1)CC(C)Nc2c-3nc[n+](c3nc[n-]2)C4C(C(C(O4)CO)O)O
Canonical_SMILES	OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1nc[nH]c2N[C@@H](Cc1ccccc1)C
InChI	1/C19H22N5O4/c1-11(7-12-5-3-2-4-6-12)23-17-14-18(21-9-20-17)24(10-22-14)19-16(27)15(26)13(8-25)28-19/h2-6,9-11,13,15-16,19,25-27H,7-8H2,1H3/q-1/p+1/fC19H23N5O4/h23H/q
InChI_3D	1S/C19H24N5O4/c1-11(7-12-5-3-2-4-6-12)23-17-14-18(21-9-20-17)24(10-22-14)19-16(27)15(26)13(8-25)28-19/h2-6,9-11,13,15-16,19,23,25-27H,7-8H2,1H3,(H,20,21)/t11-,13-,15-,16-,19-/m1/s1
AuxInfo	1/5/N:16,1,2,3,4,5,17,18,7,8,19,6,14,9,12,13,10,11,15,20,21,22,24,23,28,26,27,25/E:(3,4)(5,6)/F:m/E:m/CRV:20-1/rA:51cCCCCCCCCCCCCCCCCCCCN-NNN+NOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;d9;s9;;s12;s12;s13;;s6;s14;s16s17;s7s10;d7s11;d8s9;s8d11s15;s10s19;s14s15;s12;s13;s18;s1;s2;s3;s4;s5;s7;s8;s12;s13;s14;s15;s16;s16;s16;s17;s17;s18;s18;s19;s24;s26;s27;s28;/rC:1.1392,4.9731,0;.1391,4.976,0;1.6417,4.1085,0;-.3635,4.1055,0;1.1391,3.238,0;.134,3.2321,0;-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;;.868,-1.515,0;1.965,-4.3904,0;2.6343,-3.6455,0;1.0521,-3.9822,0;2.1348,-2.7774,0;-1.7321,2,0;-.366,2.366,0;-.6605,-3.6225,0;-.866,1.5,0;-.868,-.5079,0;0,-2.0116,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;1.1523,-2.9869,0;3.3809,-5.4188,0;4.0507,-2.6177,0;-1.6392,-3.417,0;1.3892,5.4061,0;-.1102,5.4094,0;2.1417,4.1092,0;-.8634,4.107,0;1.3904,2.8057,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;1.7146,-4.8232,0;2.969,-4.017,0;.8978,-4.4578,0;2.5917,-2.5743,0;-1.4821,2.433,0;-2.1651,2.25,0;-1.9821,1.567,0;-.799,2.616,0;.067,2.116,0;-.7633,-4.1119,0;-.5577,-3.1332,0;-1.116,1.067,0;.433,1.25,0;3.3287,-5.9161,0;4.5074,-2.8213,0;-1.9728,-3.7894,0;
Duplicates	ChEBI192091_s0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192091_s0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192091_s0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192091_s0_t0.sdf