CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194289_t0 (107557)

Formula C₁₂H₁₁N₅O₄S

MW 321.31

InChIKey XLYMFRHIKHWSRY-DLGLGFIGNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 35

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 9

HB_Donor 1

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.09

logP 2.6857

PSA 165.95

MR 78.1244

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -14.98085

PM7_Total_Energy_ev -3908.02452

PM7_Electronic_Energy_ev -26287.11839

PM7_Dipole_Debye 4.34439

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.208

PM7_LUMO_Energy_ev -1.598

PM7_COSMO_Area_square_ang 309.48

PM7_COSMO_Volue_cubic_ang 339.17

PM7_Electron_Affinity_ev 1.598

PM7_Ionization_Energy_ev 9.208

PM7_Energy_Gap_ev 7.61

PM7_Global_Hardness_ev 3.805

PM7_Global_Softness_ev 0.2628120893561104

PM7_Chemical_Potential_ev -5.403

PM7_Electronigativity_ev 5.403

PM7_Back_Donation_Energy_ev -0.95125

PM7_Electrophilicity_ev 3.8360590013140605

OPENEYE_Name ethyl 4-amino-2-[(3-nitro-2-pyridyl)sulfanyl]pyrimidine-5-carboxylate

SMILES c1cc(c(nc1)Sc2ncc(c(n2)N)C(=O)OCC)[N+](=O)[O-]

Canonical_SMILES CCOC(=O)c1cnc(nc1N)Sc1ncccc1[N](=O)O

InChI 1/C12H11N5O4S/c1-2-21-11(18)7-6-15-12(16-9(7)13)22-10-8(17(19)20)4-3-5-14-10/h3-6H,2H2,1H3,(H2,13,15,16)/f/h13H2

InChI_3D 1S/C12H12N5O4S/c1-2-21-11(18)7-6-15-12(16-9(7)13)22-10-8(17(19)20)4-3-5-14-10/h3-6H,2H2,1H3,(H,19,20)(H2,13,15,16)

AuxInfo 1/1/N:11,12,1,2,3,4,5,6,7,8,10,9,16,13,14,15,17,19,18,20,21,22/E:(19,20)/F:m/E:m/CRV:17.5/rA:33nCCCCCCCCCCCCNNNNN+O-OOOSHHHHHHHHHHH/rB:d1;s1;;d4;s2;s5;d6;;s5;;s11;d3s8;s4d9;d7s9;s7;s6;s17;d10;d17;s10s12;s8s9;s1;s2;s3;s4;s11;s11;s11;s12;s12;s16;s16;/rC:-.8675,.4975,0;;-.8675,1.5027,0;2.6054,4.5025,0;1.735,5.0051,0;.8675,.4975,0;.8704,4.5027,0;.8675,1.5027,0;1.7379,3.0001,0;1.7337,6.0051,0;.8644,8.5039,0;.8657,7.5039,0;0,2.0104,0;2.6112,3.4975,0;.8675,3.5027,0;.0044,5.0028,0;1.7328,-.0038,0;2.5995,.495,0;2.5991,6.5062,0;1.7313,-1.0038,0;.867,6.5039,0;1.735,2.0001,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;3.0377,4.7537,0;.3644,8.5033,0;1.3644,8.5046,0;.8637,9.0039,0;1.3657,7.5046,0;.3657,7.5033,0;-.4287,4.7528,0;.0044,5.5028,0;

Duplicates ChEBI194289_t0;ChEBI194289_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194289_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194289_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194289_t0.sdf

Formula	C₁₂H₁₁N₅O₄S
MW	321.31
InChIKey	XLYMFRHIKHWSRY-DLGLGFIGNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	35
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	9
HB_Donor	1
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.09
logP	2.6857
PSA	165.95
MR	78.1244
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-14.98085
PM7_Total_Energy_ev	-3908.02452
PM7_Electronic_Energy_ev	-26287.11839
PM7_Dipole_Debye	4.34439
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.208
PM7_LUMO_Energy_ev	-1.598
PM7_COSMO_Area_square_ang	309.48
PM7_COSMO_Volue_cubic_ang	339.17
PM7_Electron_Affinity_ev	1.598
PM7_Ionization_Energy_ev	9.208
PM7_Energy_Gap_ev	7.61
PM7_Global_Hardness_ev	3.805
PM7_Global_Softness_ev	0.2628120893561104
PM7_Chemical_Potential_ev	-5.403
PM7_Electronigativity_ev	5.403
PM7_Back_Donation_Energy_ev	-0.95125
PM7_Electrophilicity_ev	3.8360590013140605
OPENEYE_Name	ethyl 4-amino-2-[(3-nitro-2-pyridyl)sulfanyl]pyrimidine-5-carboxylate
SMILES	c1cc(c(nc1)Sc2ncc(c(n2)N)C(=O)OCC)[N+](=O)[O-]
Canonical_SMILES	CCOC(=O)c1cnc(nc1N)Sc1ncccc1[N](=O)O
InChI	1/C12H11N5O4S/c1-2-21-11(18)7-6-15-12(16-9(7)13)22-10-8(17(19)20)4-3-5-14-10/h3-6H,2H2,1H3,(H2,13,15,16)/f/h13H2
InChI_3D	1S/C12H12N5O4S/c1-2-21-11(18)7-6-15-12(16-9(7)13)22-10-8(17(19)20)4-3-5-14-10/h3-6H,2H2,1H3,(H,19,20)(H2,13,15,16)
AuxInfo	1/1/N:11,12,1,2,3,4,5,6,7,8,10,9,16,13,14,15,17,19,18,20,21,22/E:(19,20)/F:m/E:m/CRV:17.5/rA:33nCCCCCCCCCCCCNNNNN+O-OOOSHHHHHHHHHHH/rB:d1;s1;;d4;s2;s5;d6;;s5;;s11;d3s8;s4d9;d7s9;s7;s6;s17;d10;d17;s10s12;s8s9;s1;s2;s3;s4;s11;s11;s11;s12;s12;s16;s16;/rC:-.8675,.4975,0;;-.8675,1.5027,0;2.6054,4.5025,0;1.735,5.0051,0;.8675,.4975,0;.8704,4.5027,0;.8675,1.5027,0;1.7379,3.0001,0;1.7337,6.0051,0;.8644,8.5039,0;.8657,7.5039,0;0,2.0104,0;2.6112,3.4975,0;.8675,3.5027,0;.0044,5.0028,0;1.7328,-.0038,0;2.5995,.495,0;2.5991,6.5062,0;1.7313,-1.0038,0;.867,6.5039,0;1.735,2.0001,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;3.0377,4.7537,0;.3644,8.5033,0;1.3644,8.5046,0;.8637,9.0039,0;1.3657,7.5046,0;.3657,7.5033,0;-.4287,4.7528,0;.0044,5.5028,0;
Duplicates	ChEBI194289_t0;ChEBI194289_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194289_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194289_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194289_t0.sdf