CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6259_p7 (2739)

Formula C₇H₁₀N₄O₂

MW 182.18

InChIKey LIRGSTWGMWYHBN-BAIWCYJPNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 24

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -3.92

logP -1.1224

PSA 116.74

MR 46.7533

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -36.90225

PM7_Total_Energy_ev -2329.61238

PM7_Electronic_Energy_ev -12550.3621

PM7_Dipole_Debye 11.23324

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.275

PM7_LUMO_Energy_ev -1.195

PM7_COSMO_Area_square_ang 203.44

PM7_COSMO_Volue_cubic_ang 205.98

PM7_Electron_Affinity_ev 1.195

PM7_Ionization_Energy_ev 9.275

PM7_Energy_Gap_ev 8.08

PM7_Global_Hardness_ev 4.04

PM7_Global_Softness_ev 0.24752475247524752

PM7_Chemical_Potential_ev -5.235

PM7_Electronigativity_ev 5.235

PM7_Back_Donation_Energy_ev -1.01

PM7_Electrophilicity_ev 3.3917357673267325

OPENEYE_Name (2~{S})-3-(2-aminopyrimidin-4-yl)-2-azaniumyl-propanoate

SMILES c1cnc(nc1CC(C(=O)[O-])[NH3+])N

Canonical_SMILES Nc1nc(C[C@H]([NH3+])C(=O)O)ccn1

InChI 1/C7H10N4O2/c8-5(6(12)13)3-4-1-2-10-7(9)11-4/h1-2,5H,3,8H2,(H,12,13)(H2,9,10,11)/f/h8H,9H2

InChI_3D 1S/C7H10N4O2/c8-5(6(12)13)3-4-1-2-10-7(9)11-4/h1-2,5H,3,8H2,(H,12,13)(H2,9,10,11)/p+1/t5-/m0/s1

AuxInfo 1/1/N:1,2,6,3,7,5,4,11,10,8,9,12,13/E:(12,13)/F:m/E:m/rA:23cCCCCCCCNNNN+OO-HHHHHHHHHH/rB:d1;s1;;;s3;s5s6;s2d4;d3s4;s4;s7;d5;s5;s1;s2;s6;s6;s7;s10;s10;s11;s11;s11;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;1.8674,-2.4976,0;.8674,-1.4976,0;.8674,-2.4976,0;.8674,1.5126,0;1.7348,0,0;3.2529,1.8757,0;.8674,-3.4976,0;2.3674,-1.6316,0;2.3674,-3.3636,0;-.4327,-.2506,0;-.4337,1.2538,0;.3674,-1.4976,0;1.3674,-1.4976,0;.3674,-2.4976,0;3.2543,2.3757,0;3.6852,1.6245,0;.3674,-3.4976,0;1.3674,-3.4976,0;.8674,-3.9976,0;

Duplicates ChEBI6259_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6259_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6259_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6259_p7.sdf

Formula	C₇H₁₀N₄O₂
MW	182.18
InChIKey	LIRGSTWGMWYHBN-BAIWCYJPNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	24
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-3.92
logP	-1.1224
PSA	116.74
MR	46.7533
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-36.90225
PM7_Total_Energy_ev	-2329.61238
PM7_Electronic_Energy_ev	-12550.3621
PM7_Dipole_Debye	11.23324
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.275
PM7_LUMO_Energy_ev	-1.195
PM7_COSMO_Area_square_ang	203.44
PM7_COSMO_Volue_cubic_ang	205.98
PM7_Electron_Affinity_ev	1.195
PM7_Ionization_Energy_ev	9.275
PM7_Energy_Gap_ev	8.08
PM7_Global_Hardness_ev	4.04
PM7_Global_Softness_ev	0.24752475247524752
PM7_Chemical_Potential_ev	-5.235
PM7_Electronigativity_ev	5.235
PM7_Back_Donation_Energy_ev	-1.01
PM7_Electrophilicity_ev	3.3917357673267325
OPENEYE_Name	(2~{S})-3-(2-aminopyrimidin-4-yl)-2-azaniumyl-propanoate
SMILES	c1cnc(nc1CC(C(=O)[O-])[NH3+])N
Canonical_SMILES	Nc1nc(C[C@H]([NH3+])C(=O)O)ccn1
InChI	1/C7H10N4O2/c8-5(6(12)13)3-4-1-2-10-7(9)11-4/h1-2,5H,3,8H2,(H,12,13)(H2,9,10,11)/f/h8H,9H2
InChI_3D	1S/C7H10N4O2/c8-5(6(12)13)3-4-1-2-10-7(9)11-4/h1-2,5H,3,8H2,(H,12,13)(H2,9,10,11)/p+1/t5-/m0/s1
AuxInfo	1/1/N:1,2,6,3,7,5,4,11,10,8,9,12,13/E:(12,13)/F:m/E:m/rA:23cCCCCCCCNNNN+OO-HHHHHHHHHH/rB:d1;s1;;;s3;s5s6;s2d4;d3s4;s4;s7;d5;s5;s1;s2;s6;s6;s7;s10;s10;s11;s11;s11;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;1.8674,-2.4976,0;.8674,-1.4976,0;.8674,-2.4976,0;.8674,1.5126,0;1.7348,0,0;3.2529,1.8757,0;.8674,-3.4976,0;2.3674,-1.6316,0;2.3674,-3.3636,0;-.4327,-.2506,0;-.4337,1.2538,0;.3674,-1.4976,0;1.3674,-1.4976,0;.3674,-2.4976,0;3.2543,2.3757,0;3.6852,1.6245,0;.3674,-3.4976,0;1.3674,-3.4976,0;.8674,-3.9976,0;
Duplicates	ChEBI6259_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6259_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6259_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6259_p7.sdf