CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192397 (106021)

Formula C₁₈H₂₀N₆O₄

MW 384.39

InChIKey XZQKRHODUKHITR-NPVYFSBINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 51

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 10

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 0.31

logP 0.2675

PSA 134.42

MR 98.709

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -62.19843

PM7_Total_Energy_ev -4778.11093

PM7_Electronic_Energy_ev -37901.73875

PM7_Dipole_Debye 4.31367

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.72

PM7_LUMO_Energy_ev -0.323

PM7_COSMO_Area_square_ang 386.45

PM7_COSMO_Volue_cubic_ang 436.75

PM7_Electron_Affinity_ev 0.323

PM7_Ionization_Energy_ev 8.72

PM7_Energy_Gap_ev 8.397

PM7_Global_Hardness_ev 4.1985

PM7_Global_Softness_ev 0.23818030248898417

PM7_Chemical_Potential_ev -4.5215

PM7_Electronigativity_ev 4.5215

PM7_Back_Donation_Energy_ev -1.049625

PM7_Electrophilicity_ev 2.4346745563891865

OPENEYE_Name (2~{S},3~{S},4~{R},5~{R})-5-[6-(benzylamino)purin-9-yl]-3,4-dihydroxy-~{N}-methyl-tetrahydrofuran-2-carboxamide

SMILES c1ccc(cc1)CNc2c3c(ncn2)n(cn3)C4C(C(C(O4)C(=O)NC)O)O

Canonical_SMILES CNC(=O)[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2NCc1ccccc1

InChI 1/C18H20N6O4/c1-19-17(27)14-12(25)13(26)18(28-14)24-9-23-11-15(21-8-22-16(11)24)20-7-10-5-3-2-4-6-10/h2-6,8-9,12-14,18,25-26H,7H2,1H3,(H,19,27)(H,20,21,22)/f/h19-20H

InChI_3D 1S/C18H20N6O4/c1-19-17(27)14-12(25)13(26)18(28-14)24-9-23-11-15(21-8-22-16(11)24)20-7-10-5-3-2-4-6-10/h2-6,8-9,12-14,18,25-26H,7H2,1H3,(H,19,27)(H,20,21,22)/t12-,13+,14-,18+/m0/s1

AuxInfo 1/1/N:17,1,2,3,4,5,18,6,7,8,9,14,15,13,11,10,12,16,24,23,20,19,21,22,27,28,25,26/E:(3,4)(5,6)/F:m/E:m/rA:48cCCCCCCCCCCCCCCCCCCNNNNNNOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;;d9;s9;;s12;s13;s14;s15;;s8;d6s10;s6d11;d7s9;s7s10s16;s11s18;s12s17;d12;s13s16;s14;s15;s1;s2;s3;s4;s5;s6;s7;s13;s14;s15;s16;s17;s17;s17;s18;s18;s23;s24;s27;s28;/rC:-3.4731,3.0052,0;-2.6085,3.5077,0;-3.476,2.0052,0;-1.738,3.0051,0;-2.6055,1.5026,0;-.868,-1.5137,0;2.4178,-1.0115,0;-1.7321,2,0;.868,-.5079,0;.868,-1.515,0;;.512,-5.6468,0;1.0521,-3.9822,0;1.965,-4.3904,0;2.6343,-3.6455,0;2.1348,-2.7774,0;-.7746,-6.8063,0;-.866,1.5,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;-.466,-5.8551,0;1.1815,-6.3897,0;1.1523,-2.9869,0;3.3809,-5.4188,0;4.0507,-2.6177,0;-3.9061,3.2552,0;-2.6092,4.0077,0;-3.9094,1.7558,0;-1.3057,3.2564,0;-2.607,1.0026,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;.5628,-3.8795,0;1.7146,-4.8232,0;2.969,-4.017,0;2.5917,-2.5743,0;-1.2502,-6.652,0;-.299,-6.9606,0;-.9289,-7.2819,0;-.616,1.933,0;-1.116,1.067,0;.433,1.25,0;-.8007,-5.4837,0;3.3287,-5.9161,0;4.5074,-2.8213,0;

Duplicates ChEBI192397

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192397.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192397.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192397.sdf

Formula	C₁₈H₂₀N₆O₄
MW	384.39
InChIKey	XZQKRHODUKHITR-NPVYFSBINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	51
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	10
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	0.31
logP	0.2675
PSA	134.42
MR	98.709
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-62.19843
PM7_Total_Energy_ev	-4778.11093
PM7_Electronic_Energy_ev	-37901.73875
PM7_Dipole_Debye	4.31367
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.72
PM7_LUMO_Energy_ev	-0.323
PM7_COSMO_Area_square_ang	386.45
PM7_COSMO_Volue_cubic_ang	436.75
PM7_Electron_Affinity_ev	0.323
PM7_Ionization_Energy_ev	8.72
PM7_Energy_Gap_ev	8.397
PM7_Global_Hardness_ev	4.1985
PM7_Global_Softness_ev	0.23818030248898417
PM7_Chemical_Potential_ev	-4.5215
PM7_Electronigativity_ev	4.5215
PM7_Back_Donation_Energy_ev	-1.049625
PM7_Electrophilicity_ev	2.4346745563891865
OPENEYE_Name	(2~{S},3~{S},4~{R},5~{R})-5-[6-(benzylamino)purin-9-yl]-3,4-dihydroxy-~{N}-methyl-tetrahydrofuran-2-carboxamide
SMILES	c1ccc(cc1)CNc2c3c(ncn2)n(cn3)C4C(C(C(O4)C(=O)NC)O)O
Canonical_SMILES	CNC(=O)[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2NCc1ccccc1
InChI	1/C18H20N6O4/c1-19-17(27)14-12(25)13(26)18(28-14)24-9-23-11-15(21-8-22-16(11)24)20-7-10-5-3-2-4-6-10/h2-6,8-9,12-14,18,25-26H,7H2,1H3,(H,19,27)(H,20,21,22)/f/h19-20H
InChI_3D	1S/C18H20N6O4/c1-19-17(27)14-12(25)13(26)18(28-14)24-9-23-11-15(21-8-22-16(11)24)20-7-10-5-3-2-4-6-10/h2-6,8-9,12-14,18,25-26H,7H2,1H3,(H,19,27)(H,20,21,22)/t12-,13+,14-,18+/m0/s1
AuxInfo	1/1/N:17,1,2,3,4,5,18,6,7,8,9,14,15,13,11,10,12,16,24,23,20,19,21,22,27,28,25,26/E:(3,4)(5,6)/F:m/E:m/rA:48cCCCCCCCCCCCCCCCCCCNNNNNNOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;;d9;s9;;s12;s13;s14;s15;;s8;d6s10;s6d11;d7s9;s7s10s16;s11s18;s12s17;d12;s13s16;s14;s15;s1;s2;s3;s4;s5;s6;s7;s13;s14;s15;s16;s17;s17;s17;s18;s18;s23;s24;s27;s28;/rC:-3.4731,3.0052,0;-2.6085,3.5077,0;-3.476,2.0052,0;-1.738,3.0051,0;-2.6055,1.5026,0;-.868,-1.5137,0;2.4178,-1.0115,0;-1.7321,2,0;.868,-.5079,0;.868,-1.515,0;;.512,-5.6468,0;1.0521,-3.9822,0;1.965,-4.3904,0;2.6343,-3.6455,0;2.1348,-2.7774,0;-.7746,-6.8063,0;-.866,1.5,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;-.466,-5.8551,0;1.1815,-6.3897,0;1.1523,-2.9869,0;3.3809,-5.4188,0;4.0507,-2.6177,0;-3.9061,3.2552,0;-2.6092,4.0077,0;-3.9094,1.7558,0;-1.3057,3.2564,0;-2.607,1.0026,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;.5628,-3.8795,0;1.7146,-4.8232,0;2.969,-4.017,0;2.5917,-2.5743,0;-1.2502,-6.652,0;-.299,-6.9606,0;-.9289,-7.2819,0;-.616,1.933,0;-1.116,1.067,0;.433,1.25,0;-.8007,-5.4837,0;3.3287,-5.9161,0;4.5074,-2.8213,0;
Duplicates	ChEBI192397
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192397.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192397.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192397.sdf