CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190446 (104463)

Formula C₇H₇N₅O₂

MW 193.16

InChIKey PDNNVMBNUWELRE-PPUAUHAANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 22

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 4

HB_Acceptor 2

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -1.57

logP 0.2138

PSA 130.65

MR 49.2137

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -24.69887

PM7_Total_Energy_ev -2475.8491

PM7_Electronic_Energy_ev -13444.79139

PM7_Dipole_Debye 6.86982

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.781

PM7_LUMO_Energy_ev -0.173

PM7_COSMO_Area_square_ang 197.54

PM7_COSMO_Volue_cubic_ang 200.12

PM7_Electron_Affinity_ev 0.173

PM7_Ionization_Energy_ev 8.781

PM7_Energy_Gap_ev 8.608

PM7_Global_Hardness_ev 4.304

PM7_Global_Softness_ev 0.23234200743494424

PM7_Chemical_Potential_ev -4.477

PM7_Electronigativity_ev 4.477

PM7_Back_Donation_Energy_ev -1.076

PM7_Electrophilicity_ev 2.32847688197026

OPENEYE_Name 2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidine-5-carboxamide

SMILES c1c(c2c([nH]1)nc([nH]c2=O)N)C(=O)N

Canonical_SMILES NC(=O)c1c[nH]c2c1c(=O)[nH]c(n2)N

InChI 1/C7H7N5O2/c8-4(13)2-1-10-5-3(2)6(14)12-7(9)11-5/h1H,(H2,8,13)(H4,9,10,11,12,14)/f/h10,12H,8-9H2

InChI_3D 1S/C7H7N5O2/c8-4(13)2-1-10-5-3(2)6(14)12-7(9)11-5/h1H,(H2,8,13)(H4,9,10,11,12,14)

AuxInfo 1/1/N:1,3,2,7,4,5,6,12,11,9,8,10,14,13/F:m/rA:21nCCCCCCCNNNNNOOHHHHHHH/rB:;d1s2;d2;s2;;s3;s4d6;s1s4;s5s6;s6;s7;d5;d7;s1;s9;s10;s11;s11;s12;s12;/rC:.592,-.8146,0;-.9578,-.311,0;;-.9578,-1.3181,0;-1.8258,.1969,0;-2.6938,-1.3168,0;.309,.951,0;-1.8258,-1.8147,0;0,-1.6294,0;-2.6938,-.311,0;-4.2081,-2.1939,0;-.3601,1.6942,0;-1.8258,1.1969,0;1.2872,1.1589,0;1.092,-.8146,0;.1545,-2.1049,0;-3.1275,-.0623,0;-4.2074,-2.6939,0;-4.6415,-1.9445,0;-.8491,1.5903,0;-.2055,2.1697,0;

Duplicates ChEBI190446

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190446.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190446.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190446.sdf

Formula	C₇H₇N₅O₂
MW	193.16
InChIKey	PDNNVMBNUWELRE-PPUAUHAANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	22
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	4
HB_Acceptor	2
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-1.57
logP	0.2138
PSA	130.65
MR	49.2137
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-24.69887
PM7_Total_Energy_ev	-2475.8491
PM7_Electronic_Energy_ev	-13444.79139
PM7_Dipole_Debye	6.86982
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.781
PM7_LUMO_Energy_ev	-0.173
PM7_COSMO_Area_square_ang	197.54
PM7_COSMO_Volue_cubic_ang	200.12
PM7_Electron_Affinity_ev	0.173
PM7_Ionization_Energy_ev	8.781
PM7_Energy_Gap_ev	8.608
PM7_Global_Hardness_ev	4.304
PM7_Global_Softness_ev	0.23234200743494424
PM7_Chemical_Potential_ev	-4.477
PM7_Electronigativity_ev	4.477
PM7_Back_Donation_Energy_ev	-1.076
PM7_Electrophilicity_ev	2.32847688197026
OPENEYE_Name	2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidine-5-carboxamide
SMILES	c1c(c2c([nH]1)nc([nH]c2=O)N)C(=O)N
Canonical_SMILES	NC(=O)c1c[nH]c2c1c(=O)[nH]c(n2)N
InChI	1/C7H7N5O2/c8-4(13)2-1-10-5-3(2)6(14)12-7(9)11-5/h1H,(H2,8,13)(H4,9,10,11,12,14)/f/h10,12H,8-9H2
InChI_3D	1S/C7H7N5O2/c8-4(13)2-1-10-5-3(2)6(14)12-7(9)11-5/h1H,(H2,8,13)(H4,9,10,11,12,14)
AuxInfo	1/1/N:1,3,2,7,4,5,6,12,11,9,8,10,14,13/F:m/rA:21nCCCCCCCNNNNNOOHHHHHHH/rB:;d1s2;d2;s2;;s3;s4d6;s1s4;s5s6;s6;s7;d5;d7;s1;s9;s10;s11;s11;s12;s12;/rC:.592,-.8146,0;-.9578,-.311,0;;-.9578,-1.3181,0;-1.8258,.1969,0;-2.6938,-1.3168,0;.309,.951,0;-1.8258,-1.8147,0;0,-1.6294,0;-2.6938,-.311,0;-4.2081,-2.1939,0;-.3601,1.6942,0;-1.8258,1.1969,0;1.2872,1.1589,0;1.092,-.8146,0;.1545,-2.1049,0;-3.1275,-.0623,0;-4.2074,-2.6939,0;-4.6415,-1.9445,0;-.8491,1.5903,0;-.2055,2.1697,0;
Duplicates	ChEBI190446
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190446.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190446.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190446.sdf