CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100984 (1042)

Formula C₁₂H₁₅N₃O₅

MW 281.27

InChIKey QBTUEEGNEBHHIN-DLGLGFIGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 36

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 4

ONatoms 8

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -1.58

logP -1.5883

PSA 130.83

MR 68.4688

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -126.86824

PM7_Total_Energy_ev -3709.97957

PM7_Electronic_Energy_ev -25353.27884

PM7_Dipole_Debye 8.30882

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.825

PM7_LUMO_Energy_ev -0.506

PM7_COSMO_Area_square_ang 282.89

PM7_COSMO_Volue_cubic_ang 313.28

PM7_Electron_Affinity_ev 0.506

PM7_Ionization_Energy_ev 9.825

PM7_Energy_Gap_ev 9.319

PM7_Global_Hardness_ev 4.6595

PM7_Global_Softness_ev 0.21461530207103766

PM7_Chemical_Potential_ev -5.1655

PM7_Electronigativity_ev 5.1655

PM7_Back_Donation_Energy_ev -1.164875

PM7_Electrophilicity_ev 2.86322462174053

OPENEYE_Name 4-amino-1-[(2~{R},3~{R},4~{S},5~{R})-3,4-dihydroxy-5-(hydroxymethyl)-4-prop-1-ynyl-tetrahydrofuran-2-yl]pyrimidin-2-one

SMILES C(#CC)C1(C(C(OC1CO)n2ccc(nc2=O)N)O)O

Canonical_SMILES CC#C[C@]1(O)[C@@H](O)[C@@H](O[C@@H]1CO)n1ccc(nc1=O)N

InChI 1/C12H15N3O5/c1-2-4-12(19)7(6-16)20-10(9(12)17)15-5-3-8(13)14-11(15)18/h3,5,7,9-10,16-17,19H,6H2,1H3,(H2,13,14,18)/f/h13H2

InChI_3D 1S/C12H15N3O5/c1-2-4-12(19)7(6-16)20-10(9(12)17)15-5-3-8(13)14-11(15)18/h3,5,7,9-10,16-17,19H,6H2,1H3,(H2,13,14,18)/t7-,9+,10-,12-/m1/s1

AuxInfo 1/1/N:11,2,3,1,4,12,8,5,7,9,6,10,15,13,14,20,18,16,19,17/F:m/rA:35cCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHH/rB:t1;;d3;s3;;;;s7;s1s7s8;s2;s8;d5s6;s4s6s9;s5;d6;s8s9;s7;s10;s12;s3;s4;s7;s8;s9;s11;s11;s11;s12;s12;s15;s15;s18;s19;s20;/rC:-1.1222,4.8797,0;-1.7108,5.6881,0;;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-.1268,3.1561,0;.2095,4.7428,0;.8674,3.2626,0;-.5336,4.0712,0;-2.2994,6.4965,0;1.2374,6.159,0;1.7348,0,0;.8674,1.5126,0;.8674,-1.4976,0;2.6023,1.5026,0;1.0794,4.2403,0;-1.791,2.6148,0;-1.3996,3.571,0;1.8248,6.9683,0;-.4327,-.2506,0;-.4337,1.2538,0;-.0223,2.6671,0;-.1625,5.0769,0;1.3646,3.2093,0;-1.8952,6.7908,0;-2.7037,6.2022,0;-2.5937,6.9007,0;1.6421,5.8653,0;.8328,6.4527,0;.4344,-1.7476,0;1.3004,-1.7476,0;-1.8949,2.1257,0;-1.8326,3.821,0;2.3221,6.9163,0;

Duplicates CHEMBL100984

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100984.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100984.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100984.sdf

Formula	C₁₂H₁₅N₃O₅
MW	281.27
InChIKey	QBTUEEGNEBHHIN-DLGLGFIGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	36
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	4
ONatoms	8
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-1.58
logP	-1.5883
PSA	130.83
MR	68.4688
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-126.86824
PM7_Total_Energy_ev	-3709.97957
PM7_Electronic_Energy_ev	-25353.27884
PM7_Dipole_Debye	8.30882
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.825
PM7_LUMO_Energy_ev	-0.506
PM7_COSMO_Area_square_ang	282.89
PM7_COSMO_Volue_cubic_ang	313.28
PM7_Electron_Affinity_ev	0.506
PM7_Ionization_Energy_ev	9.825
PM7_Energy_Gap_ev	9.319
PM7_Global_Hardness_ev	4.6595
PM7_Global_Softness_ev	0.21461530207103766
PM7_Chemical_Potential_ev	-5.1655
PM7_Electronigativity_ev	5.1655
PM7_Back_Donation_Energy_ev	-1.164875
PM7_Electrophilicity_ev	2.86322462174053
OPENEYE_Name	4-amino-1-[(2~{R},3~{R},4~{S},5~{R})-3,4-dihydroxy-5-(hydroxymethyl)-4-prop-1-ynyl-tetrahydrofuran-2-yl]pyrimidin-2-one
SMILES	C(#CC)C1(C(C(OC1CO)n2ccc(nc2=O)N)O)O
Canonical_SMILES	CC#C[C@]1(O)[C@@H](O)[C@@H](O[C@@H]1CO)n1ccc(nc1=O)N
InChI	1/C12H15N3O5/c1-2-4-12(19)7(6-16)20-10(9(12)17)15-5-3-8(13)14-11(15)18/h3,5,7,9-10,16-17,19H,6H2,1H3,(H2,13,14,18)/f/h13H2
InChI_3D	1S/C12H15N3O5/c1-2-4-12(19)7(6-16)20-10(9(12)17)15-5-3-8(13)14-11(15)18/h3,5,7,9-10,16-17,19H,6H2,1H3,(H2,13,14,18)/t7-,9+,10-,12-/m1/s1
AuxInfo	1/1/N:11,2,3,1,4,12,8,5,7,9,6,10,15,13,14,20,18,16,19,17/F:m/rA:35cCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHH/rB:t1;;d3;s3;;;;s7;s1s7s8;s2;s8;d5s6;s4s6s9;s5;d6;s8s9;s7;s10;s12;s3;s4;s7;s8;s9;s11;s11;s11;s12;s12;s15;s15;s18;s19;s20;/rC:-1.1222,4.8797,0;-1.7108,5.6881,0;;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-.1268,3.1561,0;.2095,4.7428,0;.8674,3.2626,0;-.5336,4.0712,0;-2.2994,6.4965,0;1.2374,6.159,0;1.7348,0,0;.8674,1.5126,0;.8674,-1.4976,0;2.6023,1.5026,0;1.0794,4.2403,0;-1.791,2.6148,0;-1.3996,3.571,0;1.8248,6.9683,0;-.4327,-.2506,0;-.4337,1.2538,0;-.0223,2.6671,0;-.1625,5.0769,0;1.3646,3.2093,0;-1.8952,6.7908,0;-2.7037,6.2022,0;-2.5937,6.9007,0;1.6421,5.8653,0;.8328,6.4527,0;.4344,-1.7476,0;1.3004,-1.7476,0;-1.8949,2.1257,0;-1.8326,3.821,0;2.3221,6.9163,0;
Duplicates	CHEMBL100984
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100984.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100984.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100984.sdf