CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34964 (11390)

Formula C₁₂H₁₆N₆O₄S

MW 340.36

InChIKey QTHQULFDYKSQCN-ILTNMDQKNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 40

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 10

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -2.12

logP -0.0036

PSA 181.29

MR 85.0216

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -106.05014

PM7_Total_Energy_ev -4165.24877

PM7_Electronic_Energy_ev -29597.5226

PM7_Dipole_Debye 3.47548

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.889

PM7_LUMO_Energy_ev -0.3

PM7_COSMO_Area_square_ang 325.16

PM7_COSMO_Volue_cubic_ang 373.59

PM7_Electron_Affinity_ev 0.3

PM7_Ionization_Energy_ev 8.889

PM7_Energy_Gap_ev 8.589

PM7_Global_Hardness_ev 4.2945

PM7_Global_Softness_ev 0.23285597857724996

PM7_Chemical_Potential_ev -4.5945

PM7_Electronigativity_ev 4.5945

PM7_Back_Donation_Energy_ev -1.073625

PM7_Electrophilicity_ev 2.4577285190359763

OPENEYE_Name (2~{R})-2-acetamido-3-[2-(2-amino-6-oxo-1~{H}-purin-7-yl)ethylsulfanyl]propanoic acid

SMILES c1nc2c(n1CCSCC(C(=O)O)NC(=O)C)c(=O)[nH]c(n2)N

Canonical_SMILES CC(=O)N[C@H](C(=O)O)CSCCn1cnc2c1c(=O)[nH]c(n2)N

InChI 1/C12H16N6O4S/c1-6(19)15-7(11(21)22)4-23-3-2-18-5-14-9-8(18)10(20)17-12(13)16-9/h5,7H,2-4H2,1H3,(H,15,19)(H,21,22)(H3,13,16,17,20)/f/h15,17,21H,13H2

InChI_3D 1S/C12H16N6O4S/c1-6(19)15-7(11(21)22)4-23-3-2-18-5-14-9-8(18)10(20)17-12(13)16-9/h5,7H,2-4H2,1H3,(H,15,19)(H,21,22)(H3,13,16,17,20)/t7-/m0/s1

AuxInfo 1/1/N:8,9,10,11,1,6,12,2,3,4,7,5,17,13,18,14,16,15,20,19,21,22,23/E:(21,22)/F:8,9,10,11,1,6,12,2,3,4,7,5,17,13,18,14,16,15,20,19,22,21,23/rA:39cCCCCCCCCCCCCNNNNNNOOOOSHHHHHHHHHHHHHHHH/rB:;d2;s2;;;;s6;;s9;;s7s11;d1s3;s3d5;s1s2s9;s4s5;s5;s6s12;d4;d6;d7;s7;s10s11;s1;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s16;s17;s17;s18;s22;/rC:2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;4.6583,5.7173,0;2.42,4.8674,0;4.9673,6.6683,0;2.1349,.7541,0;2.4439,1.7052,0;3.062,3.6073,0;3.3711,4.5583,0;1.8258,-1.8263,0;0,-2.0116,0;1.8258,-.1969,0;-.868,-.5079,0;-1.7333,-2.0149,0;3.6801,5.5094,0;0,1,0;5.3274,4.9741,0;2.2121,5.8455,0;1.6768,4.1983,0;2.753,2.6562,0;2.9178,-1.0115,0;5.4428,6.5138,0;4.4918,6.8228,0;5.1218,7.1438,0;2.6104,.5996,0;1.6593,.9087,0;1.9684,1.8597,0;2.9194,1.5507,0;3.5375,3.4528,0;2.5865,3.7618,0;3.8466,4.4038,0;-1.3017,-.2592,0;-1.7326,-2.5149,0;-2.1667,-1.7655,0;3.3455,5.881,0;1.2013,4.3528,0;

Duplicates ChEBI34964

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34964.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34964.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34964.sdf

Formula	C₁₂H₁₆N₆O₄S
MW	340.36
InChIKey	QTHQULFDYKSQCN-ILTNMDQKNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	40
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	10
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-2.12
logP	-0.0036
PSA	181.29
MR	85.0216
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-106.05014
PM7_Total_Energy_ev	-4165.24877
PM7_Electronic_Energy_ev	-29597.5226
PM7_Dipole_Debye	3.47548
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.889
PM7_LUMO_Energy_ev	-0.3
PM7_COSMO_Area_square_ang	325.16
PM7_COSMO_Volue_cubic_ang	373.59
PM7_Electron_Affinity_ev	0.3
PM7_Ionization_Energy_ev	8.889
PM7_Energy_Gap_ev	8.589
PM7_Global_Hardness_ev	4.2945
PM7_Global_Softness_ev	0.23285597857724996
PM7_Chemical_Potential_ev	-4.5945
PM7_Electronigativity_ev	4.5945
PM7_Back_Donation_Energy_ev	-1.073625
PM7_Electrophilicity_ev	2.4577285190359763
OPENEYE_Name	(2~{R})-2-acetamido-3-[2-(2-amino-6-oxo-1~{H}-purin-7-yl)ethylsulfanyl]propanoic acid
SMILES	c1nc2c(n1CCSCC(C(=O)O)NC(=O)C)c(=O)[nH]c(n2)N
Canonical_SMILES	CC(=O)N[C@H](C(=O)O)CSCCn1cnc2c1c(=O)[nH]c(n2)N
InChI	1/C12H16N6O4S/c1-6(19)15-7(11(21)22)4-23-3-2-18-5-14-9-8(18)10(20)17-12(13)16-9/h5,7H,2-4H2,1H3,(H,15,19)(H,21,22)(H3,13,16,17,20)/f/h15,17,21H,13H2
InChI_3D	1S/C12H16N6O4S/c1-6(19)15-7(11(21)22)4-23-3-2-18-5-14-9-8(18)10(20)17-12(13)16-9/h5,7H,2-4H2,1H3,(H,15,19)(H,21,22)(H3,13,16,17,20)/t7-/m0/s1
AuxInfo	1/1/N:8,9,10,11,1,6,12,2,3,4,7,5,17,13,18,14,16,15,20,19,21,22,23/E:(21,22)/F:8,9,10,11,1,6,12,2,3,4,7,5,17,13,18,14,16,15,20,19,22,21,23/rA:39cCCCCCCCCCCCCNNNNNNOOOOSHHHHHHHHHHHHHHHH/rB:;d2;s2;;;;s6;;s9;;s7s11;d1s3;s3d5;s1s2s9;s4s5;s5;s6s12;d4;d6;d7;s7;s10s11;s1;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s16;s17;s17;s18;s22;/rC:2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;4.6583,5.7173,0;2.42,4.8674,0;4.9673,6.6683,0;2.1349,.7541,0;2.4439,1.7052,0;3.062,3.6073,0;3.3711,4.5583,0;1.8258,-1.8263,0;0,-2.0116,0;1.8258,-.1969,0;-.868,-.5079,0;-1.7333,-2.0149,0;3.6801,5.5094,0;0,1,0;5.3274,4.9741,0;2.2121,5.8455,0;1.6768,4.1983,0;2.753,2.6562,0;2.9178,-1.0115,0;5.4428,6.5138,0;4.4918,6.8228,0;5.1218,7.1438,0;2.6104,.5996,0;1.6593,.9087,0;1.9684,1.8597,0;2.9194,1.5507,0;3.5375,3.4528,0;2.5865,3.7618,0;3.8466,4.4038,0;-1.3017,-.2592,0;-1.7326,-2.5149,0;-2.1667,-1.7655,0;3.3455,5.881,0;1.2013,4.3528,0;
Duplicates	ChEBI34964
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34964.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34964.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34964.sdf