CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190456_p0 (104465)

Formula C₈H₁₁N₅O

MW 193.21

InChIKey AGUGKWYHSZQXJY-UPROMKGGNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 26

Rotat_Bonds 2

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 4

HB_Acceptor 1

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.88

logP 0.5249

PSA 99.59

MR 53.6935

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 15.752

PM7_Total_Energy_ev -2356.97371

PM7_Electronic_Energy_ev -13671.03614

PM7_Dipole_Debye 3.83709

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.402

PM7_LUMO_Energy_ev 0.051

PM7_COSMO_Area_square_ang 215.43

PM7_COSMO_Volue_cubic_ang 220

PM7_Electron_Affinity_ev -0.051

PM7_Ionization_Energy_ev 8.402

PM7_Energy_Gap_ev 8.453

PM7_Global_Hardness_ev 4.2265

PM7_Global_Softness_ev 0.2366023896841358

PM7_Chemical_Potential_ev -4.1755

PM7_Electronigativity_ev 4.1755

PM7_Back_Donation_Energy_ev -1.056625

PM7_Electrophilicity_ev 2.0625577014077843

OPENEYE_Name 2-amino-5-(methylaminomethyl)-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one

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

Canonical_SMILES CNCc1c[nH]c2c1c(=O)[nH]c(n2)N

InChI 1/C8H11N5O/c1-10-2-4-3-11-6-5(4)7(14)13-8(9)12-6/h3,10H,2H2,1H3,(H4,9,11,12,13,14)/f/h11,13H,9H2

InChI_3D 1S/C8H11N5O/c1-10-2-4-3-11-6-5(4)7(14)13-8(9)12-6/h3,10H,2H2,1H3,(H4,9,11,12,13,14)

AuxInfo 1/1/N:7,8,1,3,2,4,5,6,12,13,10,9,11,14/F:m/rA:25nCCCCCCCCNNNNNOHHHHHHHHHHH/rB:;d1s2;d2;s2;;;s3;s4d6;s1s4;s5s6;s6;s7s8;d5;s1;s7;s7;s7;s8;s8;s10;s11;s12;s12;s13;/rC:.592,-.8146,0;-.9578,-.311,0;;-.9578,-1.3181,0;-1.8258,.1969,0;-2.6938,-1.3168,0;-.051,2.6453,0;.309,.951,0;-1.8258,-1.8147,0;0,-1.6294,0;-2.6938,-.311,0;-4.2081,-2.1939,0;.6181,1.9021,0;-1.8258,1.1969,0;1.092,-.8146,0;.3206,2.9798,0;-.4226,2.3107,0;-.3856,3.0168,0;.7846,.7965,0;-.1665,1.1056,0;.1545,-2.1049,0;-3.1275,-.0623,0;-4.2074,-2.6939,0;-4.6415,-1.9445,0;1.1072,2.006,0;

Duplicates ChEBI190456_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190456_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190456_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190456_p0.sdf

Formula	C₈H₁₁N₅O
MW	193.21
InChIKey	AGUGKWYHSZQXJY-UPROMKGGNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	26
Rotat_Bonds	2
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	4
HB_Acceptor	1
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.88
logP	0.5249
PSA	99.59
MR	53.6935
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	15.752
PM7_Total_Energy_ev	-2356.97371
PM7_Electronic_Energy_ev	-13671.03614
PM7_Dipole_Debye	3.83709
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.402
PM7_LUMO_Energy_ev	0.051
PM7_COSMO_Area_square_ang	215.43
PM7_COSMO_Volue_cubic_ang	220
PM7_Electron_Affinity_ev	-0.051
PM7_Ionization_Energy_ev	8.402
PM7_Energy_Gap_ev	8.453
PM7_Global_Hardness_ev	4.2265
PM7_Global_Softness_ev	0.2366023896841358
PM7_Chemical_Potential_ev	-4.1755
PM7_Electronigativity_ev	4.1755
PM7_Back_Donation_Energy_ev	-1.056625
PM7_Electrophilicity_ev	2.0625577014077843
OPENEYE_Name	2-amino-5-(methylaminomethyl)-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
SMILES	c1c(c2c([nH]1)nc([nH]c2=O)N)CNC
Canonical_SMILES	CNCc1c[nH]c2c1c(=O)[nH]c(n2)N
InChI	1/C8H11N5O/c1-10-2-4-3-11-6-5(4)7(14)13-8(9)12-6/h3,10H,2H2,1H3,(H4,9,11,12,13,14)/f/h11,13H,9H2
InChI_3D	1S/C8H11N5O/c1-10-2-4-3-11-6-5(4)7(14)13-8(9)12-6/h3,10H,2H2,1H3,(H4,9,11,12,13,14)
AuxInfo	1/1/N:7,8,1,3,2,4,5,6,12,13,10,9,11,14/F:m/rA:25nCCCCCCCCNNNNNOHHHHHHHHHHH/rB:;d1s2;d2;s2;;;s3;s4d6;s1s4;s5s6;s6;s7s8;d5;s1;s7;s7;s7;s8;s8;s10;s11;s12;s12;s13;/rC:.592,-.8146,0;-.9578,-.311,0;;-.9578,-1.3181,0;-1.8258,.1969,0;-2.6938,-1.3168,0;-.051,2.6453,0;.309,.951,0;-1.8258,-1.8147,0;0,-1.6294,0;-2.6938,-.311,0;-4.2081,-2.1939,0;.6181,1.9021,0;-1.8258,1.1969,0;1.092,-.8146,0;.3206,2.9798,0;-.4226,2.3107,0;-.3856,3.0168,0;.7846,.7965,0;-.1665,1.1056,0;.1545,-2.1049,0;-3.1275,-.0623,0;-4.2074,-2.6939,0;-4.6415,-1.9445,0;1.1072,2.006,0;
Duplicates	ChEBI190456_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190456_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190456_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190456_p0.sdf