CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179152_s0_p7_t0 (95198)

Formula C₇H₅N₄O₃

MW 193.14

InChIKey WUOUUTDOPPNBHW-AWLLXUKANA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 20

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 21

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -1.4

logP -0.747

PSA 121.43

MR 51.2279

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -77.52935

PM7_Total_Energy_ev -2558.43749

PM7_Electronic_Energy_ev -13405.12878

PM7_Dipole_Debye 14.1864

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.056

PM7_LUMO_Energy_ev 2.516

PM7_COSMO_Area_square_ang 191.63

PM7_COSMO_Volue_cubic_ang 196.28

PM7_Electron_Affinity_ev -2.516

PM7_Ionization_Energy_ev 5.056

PM7_Energy_Gap_ev 7.572

PM7_Global_Hardness_ev 3.786

PM7_Global_Softness_ev 0.26413100898045433

PM7_Chemical_Potential_ev -1.27

PM7_Electronigativity_ev 1.27

PM7_Back_Donation_Energy_ev -0.9465

PM7_Electrophilicity_ev 0.21300845219228737

OPENEYE_Name (5~{S})-2-amino-4-oxo-3,5-dihydropyrrolo[2,3-d]pyrimidine-5-carboxylate

SMILES C1=Nc2c(c(=O)[nH]c(n2)N)C1C(=O)[O-]

Canonical_SMILES OC(=O)[C@@H]1C=Nc2c1c(=O)[nH]c(n2)N

InChI 1/C7H6N4O3/c8-7-10-4-3(5(12)11-7)2(1-9-4)6(13)14/h1-2H,(H,13,14)(H3,8,10,11,12)/p-1/fC7H5N4O3/h11H,8H2/q-1

InChI_3D 1S/C7H6N4O3/c8-7-10-4-3(5(12)11-7)2(1-9-4)6(13)14/h1-2H,(H,13,14)(H3,8,10,11,12)/t2-/m1/s1

AuxInfo 1/1/N:1,7,2,3,4,6,5,11,9,10,8,12,13,14/E:(13,14)/F:m/E:m/rA:19cCCCCCCCNNNNOOO-HHHHH/rB:;d2;s2;;;s1s2s6;s4s5;d1s3;s3d5;s5;d4;d6;s6;s1;s7;s11;s11;s8;/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;1.7321,0,0;.866,1.5,0;1.092,-.8146,0;-.2033,.4568,0;-4.2074,-2.6939,0;-4.6415,-1.9445,0;-3.1275,-.0623,0;

Duplicates ChEBI179152_s0_p7_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179152_s0_p7_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179152_s0_p7_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179152_s0_p7_t0.sdf

Formula	C₇H₅N₄O₃
MW	193.14
InChIKey	WUOUUTDOPPNBHW-AWLLXUKANA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	20
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	21
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-1.4
logP	-0.747
PSA	121.43
MR	51.2279
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-77.52935
PM7_Total_Energy_ev	-2558.43749
PM7_Electronic_Energy_ev	-13405.12878
PM7_Dipole_Debye	14.1864
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.056
PM7_LUMO_Energy_ev	2.516
PM7_COSMO_Area_square_ang	191.63
PM7_COSMO_Volue_cubic_ang	196.28
PM7_Electron_Affinity_ev	-2.516
PM7_Ionization_Energy_ev	5.056
PM7_Energy_Gap_ev	7.572
PM7_Global_Hardness_ev	3.786
PM7_Global_Softness_ev	0.26413100898045433
PM7_Chemical_Potential_ev	-1.27
PM7_Electronigativity_ev	1.27
PM7_Back_Donation_Energy_ev	-0.9465
PM7_Electrophilicity_ev	0.21300845219228737
OPENEYE_Name	(5~{S})-2-amino-4-oxo-3,5-dihydropyrrolo[2,3-d]pyrimidine-5-carboxylate
SMILES	C1=Nc2c(c(=O)[nH]c(n2)N)C1C(=O)[O-]
Canonical_SMILES	OC(=O)[C@@H]1C=Nc2c1c(=O)[nH]c(n2)N
InChI	1/C7H6N4O3/c8-7-10-4-3(5(12)11-7)2(1-9-4)6(13)14/h1-2H,(H,13,14)(H3,8,10,11,12)/p-1/fC7H5N4O3/h11H,8H2/q-1
InChI_3D	1S/C7H6N4O3/c8-7-10-4-3(5(12)11-7)2(1-9-4)6(13)14/h1-2H,(H,13,14)(H3,8,10,11,12)/t2-/m1/s1
AuxInfo	1/1/N:1,7,2,3,4,6,5,11,9,10,8,12,13,14/E:(13,14)/F:m/E:m/rA:19cCCCCCCCNNNNOOO-HHHHH/rB:;d2;s2;;;s1s2s6;s4s5;d1s3;s3d5;s5;d4;d6;s6;s1;s7;s11;s11;s8;/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;1.7321,0,0;.866,1.5,0;1.092,-.8146,0;-.2033,.4568,0;-4.2074,-2.6939,0;-4.6415,-1.9445,0;-3.1275,-.0623,0;
Duplicates	ChEBI179152_s0_p7_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179152_s0_p7_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179152_s0_p7_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179152_s0_p7_t0.sdf