CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI21440 (7329)

Formula C₁₅H₂₀N₆O₈

MW 412.36

InChIKey UNUYMBPXEFMLNW-FVPRNEEINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 14

HB_Donor 7

HB_Acceptor 10

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 14

Lipinski_Violations 2

XLogP3 0

XLogP -2.73

logP -2.1428

PSA 212.18

MR 93.1274

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -254.35103

PM7_Total_Energy_ev -5591.06478

PM7_Electronic_Energy_ev -43192.60504

PM7_Dipole_Debye 4.34954

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.508

PM7_LUMO_Energy_ev -1.025

PM7_COSMO_Area_square_ang 391.42

PM7_COSMO_Volue_cubic_ang 439.09

PM7_Electron_Affinity_ev 1.025

PM7_Ionization_Energy_ev 9.508

PM7_Energy_Gap_ev 8.483

PM7_Global_Hardness_ev 4.2415

PM7_Global_Softness_ev 0.23576564894494872

PM7_Chemical_Potential_ev -5.2665

PM7_Electronigativity_ev 5.2665

PM7_Back_Donation_Energy_ev -1.060375

PM7_Electrophilicity_ev 3.2696006424613935

OPENEYE_Name (2~{S},3~{R})-2-[[9-[(2~{R},3~{R},4~{S},5~{R})-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]purin-6-yl]carbamoylamino]-3-hydroxy-butanoic acid

SMILES c1nc2c(c(n1)NC(=O)NC(C(=O)O)C(C)O)ncn2C3C(C(C(O3)CO)O)O

Canonical_SMILES OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2NC(=O)N[C@H](C(=O)O)[C@H](O)C

InChI 1/C15H20N6O8/c1-5(23)7(14(26)27)19-15(28)20-11-8-12(17-3-16-11)21(4-18-8)13-10(25)9(24)6(2-22)29-13/h3-7,9-10,13,22-25H,2H2,1H3,(H,26,27)(H2,16,17,19,20,28)/f/h19-20,26H

InChI_3D 1S/C15H20N6O8/c1-5(23)7(14(26)27)19-15(28)20-11-8-12(17-3-16-11)21(4-18-8)13-10(25)9(24)6(2-22)29-13/h3-7,9-10,13,22-25H,2H2,1H3,(H,26,27)(H2,16,17,19,20,28)/t5-,6-,7+,9-,10-,13-/m1/s1

AuxInfo 1/1/N:12,13,1,2,15,10,14,3,8,9,5,4,11,6,7,17,16,18,21,20,19,28,29,26,27,22,25,23,24/E:(26,27)/F:12,13,1,2,15,10,14,3,8,9,5,4,11,6,7,17,16,18,21,20,19,28,29,26,27,25,22,23,24/rA:49cCCCCCCCCCCCCCCCNNNNNNOOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;;d3;s3;;;;s8;s8;s9;;s10;s6;s12s14;d1s4;s1d5;d2s3;s2s4s11;s5s7;s7s14;d6;d7;s10s11;s6;s8;s9;s13;s15;s1;s2;s8;s9;s10;s11;s12;s12;s12;s13;s13;s14;s15;s20;s21;s25;s26;s27;s28;s29;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;2.5981,3.5,0;.866,1.5,0;1.965,-4.3904,0;2.6343,-3.6455,0;1.0521,-3.9822,0;2.1348,-2.7774,0;.7321,4.7321,0;-.6605,-3.6225,0;1.7321,3,0;1.2321,3.866,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;.866,2.5,0;2.5981,4.5,0;1.7321,1,0;1.1523,-2.9869,0;3.4641,3,0;3.3809,-5.4188,0;4.0507,-2.6177,0;-1.6392,-3.417,0;.366,3.366,0;-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;1.1651,4.9821,0;.299,4.4821,0;.4821,5.1651,0;-.7633,-4.1119,0;-.5577,-3.1332,0;1.9821,2.567,0;1.6651,4.116,0;-.433,1.25,0;.433,2.75,0;3.8971,3.25,0;3.3287,-5.9161,0;4.5074,-2.8213,0;-1.9728,-3.7894,0;-.067,3.616,0;

Duplicates ChEBI21440

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021250-0000021499/ChEBI21440.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021250-0000021499/ChEBI21440.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021250-0000021499/ChEBI21440.sdf

Formula	C₁₅H₂₀N₆O₈
MW	412.36
InChIKey	UNUYMBPXEFMLNW-FVPRNEEINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	14
HB_Donor	7
HB_Acceptor	10
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	14
Lipinski_Violations	2
XLogP3	0
XLogP	-2.73
logP	-2.1428
PSA	212.18
MR	93.1274
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-254.35103
PM7_Total_Energy_ev	-5591.06478
PM7_Electronic_Energy_ev	-43192.60504
PM7_Dipole_Debye	4.34954
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.508
PM7_LUMO_Energy_ev	-1.025
PM7_COSMO_Area_square_ang	391.42
PM7_COSMO_Volue_cubic_ang	439.09
PM7_Electron_Affinity_ev	1.025
PM7_Ionization_Energy_ev	9.508
PM7_Energy_Gap_ev	8.483
PM7_Global_Hardness_ev	4.2415
PM7_Global_Softness_ev	0.23576564894494872
PM7_Chemical_Potential_ev	-5.2665
PM7_Electronigativity_ev	5.2665
PM7_Back_Donation_Energy_ev	-1.060375
PM7_Electrophilicity_ev	3.2696006424613935
OPENEYE_Name	(2~{S},3~{R})-2-[[9-[(2~{R},3~{R},4~{S},5~{R})-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]purin-6-yl]carbamoylamino]-3-hydroxy-butanoic acid
SMILES	c1nc2c(c(n1)NC(=O)NC(C(=O)O)C(C)O)ncn2C3C(C(C(O3)CO)O)O
Canonical_SMILES	OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2NC(=O)N[C@H](C(=O)O)[C@H](O)C
InChI	1/C15H20N6O8/c1-5(23)7(14(26)27)19-15(28)20-11-8-12(17-3-16-11)21(4-18-8)13-10(25)9(24)6(2-22)29-13/h3-7,9-10,13,22-25H,2H2,1H3,(H,26,27)(H2,16,17,19,20,28)/f/h19-20,26H
InChI_3D	1S/C15H20N6O8/c1-5(23)7(14(26)27)19-15(28)20-11-8-12(17-3-16-11)21(4-18-8)13-10(25)9(24)6(2-22)29-13/h3-7,9-10,13,22-25H,2H2,1H3,(H,26,27)(H2,16,17,19,20,28)/t5-,6-,7+,9-,10-,13-/m1/s1
AuxInfo	1/1/N:12,13,1,2,15,10,14,3,8,9,5,4,11,6,7,17,16,18,21,20,19,28,29,26,27,22,25,23,24/E:(26,27)/F:12,13,1,2,15,10,14,3,8,9,5,4,11,6,7,17,16,18,21,20,19,28,29,26,27,25,22,23,24/rA:49cCCCCCCCCCCCCCCCNNNNNNOOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;;d3;s3;;;;s8;s8;s9;;s10;s6;s12s14;d1s4;s1d5;d2s3;s2s4s11;s5s7;s7s14;d6;d7;s10s11;s6;s8;s9;s13;s15;s1;s2;s8;s9;s10;s11;s12;s12;s12;s13;s13;s14;s15;s20;s21;s25;s26;s27;s28;s29;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;2.5981,3.5,0;.866,1.5,0;1.965,-4.3904,0;2.6343,-3.6455,0;1.0521,-3.9822,0;2.1348,-2.7774,0;.7321,4.7321,0;-.6605,-3.6225,0;1.7321,3,0;1.2321,3.866,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;.866,2.5,0;2.5981,4.5,0;1.7321,1,0;1.1523,-2.9869,0;3.4641,3,0;3.3809,-5.4188,0;4.0507,-2.6177,0;-1.6392,-3.417,0;.366,3.366,0;-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;1.1651,4.9821,0;.299,4.4821,0;.4821,5.1651,0;-.7633,-4.1119,0;-.5577,-3.1332,0;1.9821,2.567,0;1.6651,4.116,0;-.433,1.25,0;.433,2.75,0;3.8971,3.25,0;3.3287,-5.9161,0;4.5074,-2.8213,0;-1.9728,-3.7894,0;-.067,3.616,0;
Duplicates	ChEBI21440
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021250-0000021499/ChEBI21440.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021250-0000021499/ChEBI21440.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021250-0000021499/ChEBI21440.sdf