CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI21839_t0 (7359)

Formula C₅H₇N₃O

MW 125.13

InChIKey PJKKQFAEFWCNAQ-ZDKSUBDRNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 16

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 16

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.48

logP -0.1154

PSA 57.78

MR 34.1634

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -9.42445

PM7_Total_Energy_ev -1562.40081

PM7_Electronic_Energy_ev -7029.05774

PM7_Dipole_Debye 6.51785

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.44

PM7_LUMO_Energy_ev -0.246

PM7_COSMO_Area_square_ang 154.86

PM7_COSMO_Volue_cubic_ang 145.01

PM7_Electron_Affinity_ev 0.246

PM7_Ionization_Energy_ev 9.44

PM7_Energy_Gap_ev 9.194

PM7_Global_Hardness_ev 4.597

PM7_Global_Softness_ev 0.2175331738090059

PM7_Chemical_Potential_ev -4.843

PM7_Electronigativity_ev 4.843

PM7_Back_Donation_Energy_ev -1.14925

PM7_Electrophilicity_ev 2.5510821187731128

OPENEYE_Name 4-(methylamino)-1~{H}-pyrimidin-2-one

SMILES c1c[nH]c(=O)nc1NC

Canonical_SMILES CNc1cc[nH]c(=O)n1

InChI 1/C5H7N3O/c1-6-4-2-3-7-5(9)8-4/h2-3H,1H3,(H2,6,7,8,9)/f/h6-7H

InChI_3D 1S/C5H7N3O/c1-6-4-2-3-7-5(9)8-4/h2-3H,1H3,(H2,6,7,8,9)

AuxInfo 1/1/N:5,1,2,3,4,8,7,6,9/F:m/rA:16nCCCCCNNNOHHHHHHH/rB:d1;s1;;;d3s4;s2s4;s3s5;d4;s1;s2;s5;s5;s5;s7;s8;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;1.7334,-1.9976,0;1.7348,0,0;.8674,1.5126,0;.8674,-1.4976,0;2.6023,1.5026,0;-.4327,-.2506,0;-.4337,1.2538,0;1.9834,-1.5646,0;1.4834,-2.4306,0;2.1664,-2.2476,0;.8674,2.0126,0;.4344,-1.7476,0;

Duplicates ChEBI21839_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021750-0000021999/ChEBI21839_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021750-0000021999/ChEBI21839_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021750-0000021999/ChEBI21839_t0.sdf

Formula	C₅H₇N₃O
MW	125.13
InChIKey	PJKKQFAEFWCNAQ-ZDKSUBDRNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	16
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	16
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.48
logP	-0.1154
PSA	57.78
MR	34.1634
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-9.42445
PM7_Total_Energy_ev	-1562.40081
PM7_Electronic_Energy_ev	-7029.05774
PM7_Dipole_Debye	6.51785
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.44
PM7_LUMO_Energy_ev	-0.246
PM7_COSMO_Area_square_ang	154.86
PM7_COSMO_Volue_cubic_ang	145.01
PM7_Electron_Affinity_ev	0.246
PM7_Ionization_Energy_ev	9.44
PM7_Energy_Gap_ev	9.194
PM7_Global_Hardness_ev	4.597
PM7_Global_Softness_ev	0.2175331738090059
PM7_Chemical_Potential_ev	-4.843
PM7_Electronigativity_ev	4.843
PM7_Back_Donation_Energy_ev	-1.14925
PM7_Electrophilicity_ev	2.5510821187731128
OPENEYE_Name	4-(methylamino)-1~{H}-pyrimidin-2-one
SMILES	c1c[nH]c(=O)nc1NC
Canonical_SMILES	CNc1cc[nH]c(=O)n1
InChI	1/C5H7N3O/c1-6-4-2-3-7-5(9)8-4/h2-3H,1H3,(H2,6,7,8,9)/f/h6-7H
InChI_3D	1S/C5H7N3O/c1-6-4-2-3-7-5(9)8-4/h2-3H,1H3,(H2,6,7,8,9)
AuxInfo	1/1/N:5,1,2,3,4,8,7,6,9/F:m/rA:16nCCCCCNNNOHHHHHHH/rB:d1;s1;;;d3s4;s2s4;s3s5;d4;s1;s2;s5;s5;s5;s7;s8;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;1.7334,-1.9976,0;1.7348,0,0;.8674,1.5126,0;.8674,-1.4976,0;2.6023,1.5026,0;-.4327,-.2506,0;-.4337,1.2538,0;1.9834,-1.5646,0;1.4834,-2.4306,0;2.1664,-2.2476,0;.8674,2.0126,0;.4344,-1.7476,0;
Duplicates	ChEBI21839_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021750-0000021999/ChEBI21839_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021750-0000021999/ChEBI21839_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021750-0000021999/ChEBI21839_t0.sdf