CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17010_p0_t1 (6071)

Formula C₁₄H₁₉N₅O₆S

MW 385.39

InChIKey VNPWVMVYUSNFAW-KJQBJTEXNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 5

ONatoms 11

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP -4.44

logP -2.4428

PSA 203.5

MR 92.4892

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -174.12236

PM7_Total_Energy_ev -4854.29723

PM7_Electronic_Energy_ev -39995.38941

PM7_Dipole_Debye 8.0478

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.837

PM7_LUMO_Energy_ev -1.105

PM7_COSMO_Area_square_ang 319.11

PM7_COSMO_Volue_cubic_ang 411.13

PM7_Electron_Affinity_ev 1.105

PM7_Ionization_Energy_ev 8.837

PM7_Energy_Gap_ev 7.732

PM7_Global_Hardness_ev 3.866

PM7_Global_Softness_ev 0.2586652871184687

PM7_Chemical_Potential_ev -4.971

PM7_Electronigativity_ev 4.971

PM7_Back_Donation_Energy_ev -0.9665

PM7_Electrophilicity_ev 3.1959183911019142

OPENEYE_Name (2~{S})-2-azaniumyl-4-[[(2~{S},3~{S},4~{R},5~{R})-3,4-dihydroxy-5-(6-oxo-1~{H}-purin-9-yl)tetrahydrofuran-2-yl]methylsulfanyl]butanoate

SMILES c1nc2c(n1C3C(C(C(O3)CSCCC(C(=O)[O-])[NH3+])O)O)nc[nH]c2=O

Canonical_SMILES OC(=O)[C@H](CCSC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1nc[nH]c2=O)[NH3+]

InChI 1/C14H19N5O6S/c15-6(14(23)24)1-2-26-3-7-9(20)10(21)13(25-7)19-5-18-8-11(19)16-4-17-12(8)22/h4-7,9-10,13,20-21H,1-3,15H2,(H,23,24)(H,16,17,22)/f/h15,17H

InChI_3D 1S/C14H19N5O6S/c15-6(14(23)24)1-2-26-3-7-9(20)10(21)13(25-7)19-5-18-8-11(19)16-4-17-12(8)22/h4-7,9-10,13,20-21H,1-3,15H2,(H,23,24)(H,16,17,22)/p+1/t6-,7+,9+,10+,13+/m0/s1

AuxInfo 1/1/N:12,13,11,4,1,14,9,2,7,8,3,5,10,6,19,16,18,15,17,24,25,21,20,22,23,26/E:(23,24)/F:m/E:m/rA:45cCCCCCCCCCCCCCCNNNNN+O-OOOOOSHHHHHHHHHHHHHHHHHHH/rB:;d2;;s2;;;s7;s7;s8;s9;;s12;s6s12;d1s2;s3d4;s1s3s10;s4s5;s14;s6;d5;d6;s9s10;s7;s8;s11s13;s1;s4;s7;s8;s9;s10;s11;s11;s12;s12;s13;s13;s14;s18;s19;s19;s19;s24;s25;/rC:2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;-.868,-1.5137,0;;-4.3696,-1.8218,0;1.965,-4.3904,0;2.6343,-3.6455,0;1.0521,-3.9822,0;2.1348,-2.7774,0;-.6605,-3.6225,0;-3.5965,-3.006,0;-2.6178,-3.2115,0;-4.5751,-2.8004,0;1.8258,-.1969,0;0,-2.0116,0;1.8258,-1.8263,0;-.868,-.5079,0;-5.5538,-2.5949,0;-5.1144,-1.1545,0;0,1,0;-3.4193,-1.5105,0;1.1523,-2.9869,0;3.3809,-5.4188,0;4.0507,-2.6177,0;-1.6392,-3.417,0;2.9178,-1.0115,0;-1.3007,-1.7643,0;1.7146,-4.8232,0;2.969,-4.017,0;.8978,-4.4578,0;2.5917,-2.5743,0;-.7633,-4.1119,0;-.5577,-3.1332,0;-3.6992,-3.4953,0;-3.4937,-2.5166,0;-2.515,-2.7222,0;-2.7206,-3.7008,0;-4.6779,-3.2898,0;-1.3017,-.2592,0;-5.6565,-3.0842,0;-6.0431,-2.4922,0;-5.451,-2.1056,0;3.3287,-5.9161,0;4.5074,-2.8213,0;

Duplicates ChEBI17010_p0_t1;ChEBI17010_p7_t1;ChEBI57985_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17010_p0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17010_p0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17010_p0_t1.sdf

Formula	C₁₄H₁₉N₅O₆S
MW	385.39
InChIKey	VNPWVMVYUSNFAW-KJQBJTEXNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	5
ONatoms	11
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	-4.44
logP	-2.4428
PSA	203.5
MR	92.4892
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-174.12236
PM7_Total_Energy_ev	-4854.29723
PM7_Electronic_Energy_ev	-39995.38941
PM7_Dipole_Debye	8.0478
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.837
PM7_LUMO_Energy_ev	-1.105
PM7_COSMO_Area_square_ang	319.11
PM7_COSMO_Volue_cubic_ang	411.13
PM7_Electron_Affinity_ev	1.105
PM7_Ionization_Energy_ev	8.837
PM7_Energy_Gap_ev	7.732
PM7_Global_Hardness_ev	3.866
PM7_Global_Softness_ev	0.2586652871184687
PM7_Chemical_Potential_ev	-4.971
PM7_Electronigativity_ev	4.971
PM7_Back_Donation_Energy_ev	-0.9665
PM7_Electrophilicity_ev	3.1959183911019142
OPENEYE_Name	(2~{S})-2-azaniumyl-4-[[(2~{S},3~{S},4~{R},5~{R})-3,4-dihydroxy-5-(6-oxo-1~{H}-purin-9-yl)tetrahydrofuran-2-yl]methylsulfanyl]butanoate
SMILES	c1nc2c(n1C3C(C(C(O3)CSCCC(C(=O)[O-])[NH3+])O)O)nc[nH]c2=O
Canonical_SMILES	OC(=O)[C@H](CCSC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1nc[nH]c2=O)[NH3+]
InChI	1/C14H19N5O6S/c15-6(14(23)24)1-2-26-3-7-9(20)10(21)13(25-7)19-5-18-8-11(19)16-4-17-12(8)22/h4-7,9-10,13,20-21H,1-3,15H2,(H,23,24)(H,16,17,22)/f/h15,17H
InChI_3D	1S/C14H19N5O6S/c15-6(14(23)24)1-2-26-3-7-9(20)10(21)13(25-7)19-5-18-8-11(19)16-4-17-12(8)22/h4-7,9-10,13,20-21H,1-3,15H2,(H,23,24)(H,16,17,22)/p+1/t6-,7+,9+,10+,13+/m0/s1
AuxInfo	1/1/N:12,13,11,4,1,14,9,2,7,8,3,5,10,6,19,16,18,15,17,24,25,21,20,22,23,26/E:(23,24)/F:m/E:m/rA:45cCCCCCCCCCCCCCCNNNNN+O-OOOOOSHHHHHHHHHHHHHHHHHHH/rB:;d2;;s2;;;s7;s7;s8;s9;;s12;s6s12;d1s2;s3d4;s1s3s10;s4s5;s14;s6;d5;d6;s9s10;s7;s8;s11s13;s1;s4;s7;s8;s9;s10;s11;s11;s12;s12;s13;s13;s14;s18;s19;s19;s19;s24;s25;/rC:2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;-.868,-1.5137,0;;-4.3696,-1.8218,0;1.965,-4.3904,0;2.6343,-3.6455,0;1.0521,-3.9822,0;2.1348,-2.7774,0;-.6605,-3.6225,0;-3.5965,-3.006,0;-2.6178,-3.2115,0;-4.5751,-2.8004,0;1.8258,-.1969,0;0,-2.0116,0;1.8258,-1.8263,0;-.868,-.5079,0;-5.5538,-2.5949,0;-5.1144,-1.1545,0;0,1,0;-3.4193,-1.5105,0;1.1523,-2.9869,0;3.3809,-5.4188,0;4.0507,-2.6177,0;-1.6392,-3.417,0;2.9178,-1.0115,0;-1.3007,-1.7643,0;1.7146,-4.8232,0;2.969,-4.017,0;.8978,-4.4578,0;2.5917,-2.5743,0;-.7633,-4.1119,0;-.5577,-3.1332,0;-3.6992,-3.4953,0;-3.4937,-2.5166,0;-2.515,-2.7222,0;-2.7206,-3.7008,0;-4.6779,-3.2898,0;-1.3017,-.2592,0;-5.6565,-3.0842,0;-6.0431,-2.4922,0;-5.451,-2.1056,0;3.3287,-5.9161,0;4.5074,-2.8213,0;
Duplicates	ChEBI17010_p0_t1;ChEBI17010_p7_t1;ChEBI57985_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17010_p0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17010_p0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17010_p0_t1.sdf