CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI35877 (11662)

Formula C₅H₅N₃O

MW 123.11

InChIKey NKKLCOFTJVNYAQ-FZOZFQFYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 14

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 14

Rotat_Bonds 2

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -1.02

logP 0.7538

PSA 54.88

MR 31.9267

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 10.05362

PM7_Total_Energy_ev -1534.90603

PM7_Electronic_Energy_ev -6542.9565

PM7_Dipole_Debye 4.82054

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.913

PM7_LUMO_Energy_ev -0.917

PM7_COSMO_Area_square_ang 148.07

PM7_COSMO_Volue_cubic_ang 140.5

PM7_Electron_Affinity_ev 0.917

PM7_Ionization_Energy_ev 9.913

PM7_Energy_Gap_ev 8.996

PM7_Global_Hardness_ev 4.498

PM7_Global_Softness_ev 0.2223210315695865

PM7_Chemical_Potential_ev -5.415

PM7_Electronigativity_ev 5.415

PM7_Back_Donation_Energy_ev -1.1245

PM7_Electrophilicity_ev 3.259473654957759

OPENEYE_Name ~{N}-pyrimidin-5-ylformamide

SMILES c1c(cncn1)NC=O

Canonical_SMILES O=CNc1cncnc1

InChI 1/C5H5N3O/c9-4-8-5-1-6-3-7-2-5/h1-4H,(H,8,9)/f/h8H

InChI_3D 1S/C5H5N3O/c9-4-8-5-1-6-3-7-2-5/h1-4H,(H,8,9)

AuxInfo 1/1/N:1,2,3,5,4,6,7,8,9/E:(1,2)(6,7)/F:m/E:m/rA:14nCCCCCNNNOHHHHH/rB:;;d1s2;;s1d3;d2s3;s4s5;d5;s1;s2;s3;s5;s8;/rC:0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;;-1.732,-.0024,0;.8674,1.5126,0;1.7348,0,0;-.8653,-.5012,0;-1.7334,.9976,0;-.4337,1.2538,0;.8674,-.9976,0;2.1685,1.2538,0;-2.1647,-.253,0;-.8646,-1.0012,0;

Duplicates ChEBI35877

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35877.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35877.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35877.sdf

Formula	C₅H₅N₃O
MW	123.11
InChIKey	NKKLCOFTJVNYAQ-FZOZFQFYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	14
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	14
Rotat_Bonds	2
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-1.02
logP	0.7538
PSA	54.88
MR	31.9267
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	10.05362
PM7_Total_Energy_ev	-1534.90603
PM7_Electronic_Energy_ev	-6542.9565
PM7_Dipole_Debye	4.82054
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.913
PM7_LUMO_Energy_ev	-0.917
PM7_COSMO_Area_square_ang	148.07
PM7_COSMO_Volue_cubic_ang	140.5
PM7_Electron_Affinity_ev	0.917
PM7_Ionization_Energy_ev	9.913
PM7_Energy_Gap_ev	8.996
PM7_Global_Hardness_ev	4.498
PM7_Global_Softness_ev	0.2223210315695865
PM7_Chemical_Potential_ev	-5.415
PM7_Electronigativity_ev	5.415
PM7_Back_Donation_Energy_ev	-1.1245
PM7_Electrophilicity_ev	3.259473654957759
OPENEYE_Name	~{N}-pyrimidin-5-ylformamide
SMILES	c1c(cncn1)NC=O
Canonical_SMILES	O=CNc1cncnc1
InChI	1/C5H5N3O/c9-4-8-5-1-6-3-7-2-5/h1-4H,(H,8,9)/f/h8H
InChI_3D	1S/C5H5N3O/c9-4-8-5-1-6-3-7-2-5/h1-4H,(H,8,9)
AuxInfo	1/1/N:1,2,3,5,4,6,7,8,9/E:(1,2)(6,7)/F:m/E:m/rA:14nCCCCCNNNOHHHHH/rB:;;d1s2;;s1d3;d2s3;s4s5;d5;s1;s2;s3;s5;s8;/rC:0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;;-1.732,-.0024,0;.8674,1.5126,0;1.7348,0,0;-.8653,-.5012,0;-1.7334,.9976,0;-.4337,1.2538,0;.8674,-.9976,0;2.1685,1.2538,0;-2.1647,-.253,0;-.8646,-1.0012,0;
Duplicates	ChEBI35877
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35877.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35877.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35877.sdf