CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179152_s0_p0_t0 (95197)

Formula C₇H₆N₄O₃

MW 194.15

InChIKey FKEPUFHOVAHHSX-NCKYCXBXNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 22

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -2.93

logP -0.5328

PSA 124.33

MR 52.1906

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -18.42626

PM7_Total_Energy_ev -2569.18529

PM7_Electronic_Energy_ev -13713.10142

PM7_Dipole_Debye 7.24171

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.584

PM7_LUMO_Energy_ev -1.379

PM7_COSMO_Area_square_ang 193.42

PM7_COSMO_Volue_cubic_ang 198.07

PM7_Electron_Affinity_ev 1.379

PM7_Ionization_Energy_ev 9.584

PM7_Energy_Gap_ev 8.205

PM7_Global_Hardness_ev 4.1025

PM7_Global_Softness_ev 0.2437538086532602

PM7_Chemical_Potential_ev -5.4815

PM7_Electronigativity_ev 5.4815

PM7_Back_Donation_Energy_ev -1.025625

PM7_Electrophilicity_ev 3.6620161182205972

OPENEYE_Name (5~{S})-2-amino-4-oxo-5~{H}-pyrrolo[2,3-d]pyrimidin-1-ium-3-ide-5-carboxylic acid

SMILES C1=Nc2c(c(=O)[n-]c([nH+]2)N)C1C(=O)O

Canonical_SMILES OC(=O)[C@@H]1C=Nc2c1c(=O)[nH]c([nH]2)N

InChI 1/C7H6N4O3/c8-7-10-4-3(5(12)11-7)2(1-9-4)6(13)14/h1-2H,(H4,8,10,11,12,13,14)/f/h10,13H,8H2

InChI_3D 1S/C7H7N4O3/c8-7-10-4-3(5(12)11-7)2(1-9-4)6(13)14/h1-2,10H,(H,13,14)(H3,8,11,12)/t2-/m1/s1

AuxInfo 1/6/N:1,7,2,3,4,6,5,11,9,10,8,12,13,14/E:(13,14)/F:1,7,2,3,4,6,5,11,9,10,8,12,14,13/rA:20cCCCCCCCN-NN+NOOOHHHHHH/rB:;d2;s2;;;s1s2s6;s4s5;d1s3;s3d5;s5;d4;d6;s6;s1;s7;s10;s11;s11;s14;/rC:.592,-.8146,0;-.9578,-.311,0;-.9578,-1.3181,0;-1.8258,.1969,0;-2.6938,-1.3168,0;.866,.5,0;;-2.6938,-.311,0;0,-1.6294,0;-1.8258,-1.8147,0;-4.2081,-2.1939,0;-1.8258,1.1969,0;.866,1.5,0;1.7321,0,0;1.092,-.8146,0;-.2033,.4568,0;-1.8261,-2.3147,0;-4.2074,-2.6939,0;-4.6415,-1.9445,0;2.1651,.25,0;

Duplicates ChEBI179152_s0_p0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179152_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179152_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179152_s0_p0_t0.sdf

Formula	C₇H₆N₄O₃
MW	194.15
InChIKey	FKEPUFHOVAHHSX-NCKYCXBXNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	22
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-2.93
logP	-0.5328
PSA	124.33
MR	52.1906
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-18.42626
PM7_Total_Energy_ev	-2569.18529
PM7_Electronic_Energy_ev	-13713.10142
PM7_Dipole_Debye	7.24171
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.584
PM7_LUMO_Energy_ev	-1.379
PM7_COSMO_Area_square_ang	193.42
PM7_COSMO_Volue_cubic_ang	198.07
PM7_Electron_Affinity_ev	1.379
PM7_Ionization_Energy_ev	9.584
PM7_Energy_Gap_ev	8.205
PM7_Global_Hardness_ev	4.1025
PM7_Global_Softness_ev	0.2437538086532602
PM7_Chemical_Potential_ev	-5.4815
PM7_Electronigativity_ev	5.4815
PM7_Back_Donation_Energy_ev	-1.025625
PM7_Electrophilicity_ev	3.6620161182205972
OPENEYE_Name	(5~{S})-2-amino-4-oxo-5~{H}-pyrrolo[2,3-d]pyrimidin-1-ium-3-ide-5-carboxylic acid
SMILES	C1=Nc2c(c(=O)[n-]c([nH+]2)N)C1C(=O)O
Canonical_SMILES	OC(=O)[C@@H]1C=Nc2c1c(=O)[nH]c([nH]2)N
InChI	1/C7H6N4O3/c8-7-10-4-3(5(12)11-7)2(1-9-4)6(13)14/h1-2H,(H4,8,10,11,12,13,14)/f/h10,13H,8H2
InChI_3D	1S/C7H7N4O3/c8-7-10-4-3(5(12)11-7)2(1-9-4)6(13)14/h1-2,10H,(H,13,14)(H3,8,11,12)/t2-/m1/s1
AuxInfo	1/6/N:1,7,2,3,4,6,5,11,9,10,8,12,13,14/E:(13,14)/F:1,7,2,3,4,6,5,11,9,10,8,12,14,13/rA:20cCCCCCCCN-NN+NOOOHHHHHH/rB:;d2;s2;;;s1s2s6;s4s5;d1s3;s3d5;s5;d4;d6;s6;s1;s7;s10;s11;s11;s14;/rC:.592,-.8146,0;-.9578,-.311,0;-.9578,-1.3181,0;-1.8258,.1969,0;-2.6938,-1.3168,0;.866,.5,0;;-2.6938,-.311,0;0,-1.6294,0;-1.8258,-1.8147,0;-4.2081,-2.1939,0;-1.8258,1.1969,0;.866,1.5,0;1.7321,0,0;1.092,-.8146,0;-.2033,.4568,0;-1.8261,-2.3147,0;-4.2074,-2.6939,0;-4.6415,-1.9445,0;2.1651,.25,0;
Duplicates	ChEBI179152_s0_p0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179152_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179152_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179152_s0_p0_t0.sdf