CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184012 (98746)

Formula C₁₁H₁₇N₃O₅

MW 271.27

InChIKey CNVRVGAACYEOQI-GAJRPKRDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 37

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 8

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -1.52

logP -1.0193

PSA 119.83

MR 65.544

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -166.37859

PM7_Total_Energy_ev -3614.90482

PM7_Electronic_Energy_ev -24818.79308

PM7_Dipole_Debye 9.66092

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.088

PM7_LUMO_Energy_ev -0.005

PM7_COSMO_Area_square_ang 276.98

PM7_COSMO_Volue_cubic_ang 308.76

PM7_Electron_Affinity_ev 0.005

PM7_Ionization_Energy_ev 9.088

PM7_Energy_Gap_ev 9.083

PM7_Global_Hardness_ev 4.5415

PM7_Global_Softness_ev 0.2201915666629968

PM7_Chemical_Potential_ev -4.5465

PM7_Electronigativity_ev 4.5465

PM7_Back_Donation_Energy_ev -1.135375

PM7_Electrophilicity_ev 2.2757527523945833

OPENEYE_Name 4-amino-1-[(2~{R},3~{R},4~{R},5~{R})-4-hydroxy-5-(hydroxymethyl)-3-methoxy-tetrahydrofuran-2-yl]-5-methyl-pyrimidin-2-one

SMILES c1c(c(nc(=O)n1C2C(C(C(O2)CO)O)OC)N)C

Canonical_SMILES CO[C@@H]1[C@H](O)[C@H](O[C@H]1n1cc(C)c(nc1=O)N)CO

InChI 1/C11H17N3O5/c1-5-3-14(11(17)13-9(5)12)10-8(18-2)7(16)6(4-15)19-10/h3,6-8,10,15-16H,4H2,1-2H3,(H2,12,13,17)/f/h12H2

InChI_3D 1S/C11H17N3O5/c1-5-3-14(11(17)13-9(5)12)10-8(18-2)7(16)6(4-15)19-10/h3,6-8,10,15-16H,4H2,1-2H3,(H2,12,13,17)/t6-,7-,8-,10-/m1/s1

AuxInfo 1/1/N:9,10,1,11,2,7,5,6,3,8,4,14,12,13,18,17,15,19,16/F:m/rA:36cCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHH/rB:d1;s2;;;s5;s5;s6;s2;;s7;d3s4;s1s4s8;s3;d4;s7s8;s5;s11;s6s10;s1;s5;s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s14;s14;s17;s18;/rC:0,1.0051,0;;.8674,-.4976,0;1.7348,1.0051,0;1.5273,3.9942,0;.6605,3.4926,0;2.2693,3.324,0;.8674,2.5126,0;-.8653,-.5012,0;-1.9554,2.6442,0;3.787,2.4528,0;1.7348,0,0;.8674,1.5126,0;.8674,-1.4976,0;2.6023,1.5026,0;1.8666,2.4083,0;.4984,5.4098,0;4.6543,1.9549,0;-1.0042,2.9527,0;-.4337,1.2538,0;1.8991,4.3285,0;.457,3.9493,0;2.563,3.7286,0;.3701,2.4607,0;-1.1159,-.0685,0;-1.298,-.7518,0;-.6147,-.9339,0;-1.8011,2.1686,0;-2.1096,3.1198,0;-2.431,2.4899,0;4.036,2.8864,0;3.5381,2.0191,0;.4344,-1.7476,0;1.3004,-1.7476,0;.7017,5.8666,0;5.0867,2.206,0;

Duplicates ChEBI184012

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184012.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184012.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184012.sdf

Formula	C₁₁H₁₇N₃O₅
MW	271.27
InChIKey	CNVRVGAACYEOQI-GAJRPKRDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	37
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	8
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-1.52
logP	-1.0193
PSA	119.83
MR	65.544
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-166.37859
PM7_Total_Energy_ev	-3614.90482
PM7_Electronic_Energy_ev	-24818.79308
PM7_Dipole_Debye	9.66092
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.088
PM7_LUMO_Energy_ev	-0.005
PM7_COSMO_Area_square_ang	276.98
PM7_COSMO_Volue_cubic_ang	308.76
PM7_Electron_Affinity_ev	0.005
PM7_Ionization_Energy_ev	9.088
PM7_Energy_Gap_ev	9.083
PM7_Global_Hardness_ev	4.5415
PM7_Global_Softness_ev	0.2201915666629968
PM7_Chemical_Potential_ev	-4.5465
PM7_Electronigativity_ev	4.5465
PM7_Back_Donation_Energy_ev	-1.135375
PM7_Electrophilicity_ev	2.2757527523945833
OPENEYE_Name	4-amino-1-[(2~{R},3~{R},4~{R},5~{R})-4-hydroxy-5-(hydroxymethyl)-3-methoxy-tetrahydrofuran-2-yl]-5-methyl-pyrimidin-2-one
SMILES	c1c(c(nc(=O)n1C2C(C(C(O2)CO)O)OC)N)C
Canonical_SMILES	CO[C@@H]1[C@H](O)[C@H](O[C@H]1n1cc(C)c(nc1=O)N)CO
InChI	1/C11H17N3O5/c1-5-3-14(11(17)13-9(5)12)10-8(18-2)7(16)6(4-15)19-10/h3,6-8,10,15-16H,4H2,1-2H3,(H2,12,13,17)/f/h12H2
InChI_3D	1S/C11H17N3O5/c1-5-3-14(11(17)13-9(5)12)10-8(18-2)7(16)6(4-15)19-10/h3,6-8,10,15-16H,4H2,1-2H3,(H2,12,13,17)/t6-,7-,8-,10-/m1/s1
AuxInfo	1/1/N:9,10,1,11,2,7,5,6,3,8,4,14,12,13,18,17,15,19,16/F:m/rA:36cCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHH/rB:d1;s2;;;s5;s5;s6;s2;;s7;d3s4;s1s4s8;s3;d4;s7s8;s5;s11;s6s10;s1;s5;s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s14;s14;s17;s18;/rC:0,1.0051,0;;.8674,-.4976,0;1.7348,1.0051,0;1.5273,3.9942,0;.6605,3.4926,0;2.2693,3.324,0;.8674,2.5126,0;-.8653,-.5012,0;-1.9554,2.6442,0;3.787,2.4528,0;1.7348,0,0;.8674,1.5126,0;.8674,-1.4976,0;2.6023,1.5026,0;1.8666,2.4083,0;.4984,5.4098,0;4.6543,1.9549,0;-1.0042,2.9527,0;-.4337,1.2538,0;1.8991,4.3285,0;.457,3.9493,0;2.563,3.7286,0;.3701,2.4607,0;-1.1159,-.0685,0;-1.298,-.7518,0;-.6147,-.9339,0;-1.8011,2.1686,0;-2.1096,3.1198,0;-2.431,2.4899,0;4.036,2.8864,0;3.5381,2.0191,0;.4344,-1.7476,0;1.3004,-1.7476,0;.7017,5.8666,0;5.0867,2.206,0;
Duplicates	ChEBI184012
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184012.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184012.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184012.sdf