CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193662_m2 (2536180)

Formula C₉H₁₀N₃O₃

MW 208.2

InChIKey FAOXIDZMFYBGEE-HBIZEBGQNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 26

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 27

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -2.53

logP 0.0764

PSA 75.55

MR 54.7183

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -97.40421

PM7_Total_Energy_ev -2685.50093

PM7_Electronic_Energy_ev -15615.84311

PM7_Dipole_Debye 10.99483

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.023

PM7_LUMO_Energy_ev 2.94

PM7_COSMO_Area_square_ang 216.36

PM7_COSMO_Volue_cubic_ang 233.3

PM7_Electron_Affinity_ev -2.94

PM7_Ionization_Energy_ev 5.023

PM7_Energy_Gap_ev 7.963

PM7_Global_Hardness_ev 3.9815

PM7_Global_Softness_ev 0.25116162250408136

PM7_Chemical_Potential_ev -1.0415

PM7_Electronigativity_ev 1.0415

PM7_Back_Donation_Energy_ev -0.995375

PM7_Electrophilicity_ev 0.1362203001381389

OPENEYE_Name 3-morpholinopyrazine-2-carboxylate

SMILES c1cnc(c(n1)C(=O)[O-])N2CCOCC2

Canonical_SMILES OC(=O)c1nccnc1N1CCOCC1

InChI 1/C9H11N3O3/c13-9(14)7-8(11-2-1-10-7)12-3-5-15-6-4-12/h1-2H,3-6H2,(H,13,14)/p-1/fC9H10N3O3/q-1

InChI_3D 1S/C9H11N3O3/c13-9(14)7-8(11-2-1-10-7)12-3-5-15-6-4-12/h1-2H,3-6H2,(H,13,14)

AuxInfo 1/1/N:1,2,6,7,8,9,3,4,5,10,11,12,13,14,15/E:(3,4)(5,6)(13,14)/F:m/E:m/rA:25nCCCCCCCCCNNNO-OOHHHHHHHHHH/rB:d1;;s3;s3;;;s6;s7;s1d3;s2d4;s4s6s7;s5;d5;s8s9;s1;s2;s6;s6;s7;s7;s8;s8;s9;s9;/rC:;0,1.0051,0;1.7348,0,0;1.7348,1.0051,0;3.2491,-.8771,0;2.6023,2.5026,0;3.4654,.9976,0;3.4742,3.0027,0;4.3374,1.4977,0;.8674,-.4976,0;.8674,1.5126,0;2.6023,1.5026,0;4.1158,-.3783,0;3.2477,-1.8771,0;4.3462,2.5028,0;-.4327,-.2506,0;-.4337,1.2538,0;2.1098,2.4163,0;2.4321,2.9728,0;3.7853,.6133,0;3.1422,.6161,0;3.1532,3.386,0;3.7952,3.3861,0;4.8304,1.5811,0;4.5061,1.027,0;

Duplicates CHEMBL5193662_m2

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193662_m2.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193662_m2.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193662_m2.sdf

Formula	C₉H₁₀N₃O₃
MW	208.2
InChIKey	FAOXIDZMFYBGEE-HBIZEBGQNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	26
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	27
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-2.53
logP	0.0764
PSA	75.55
MR	54.7183
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-97.40421
PM7_Total_Energy_ev	-2685.50093
PM7_Electronic_Energy_ev	-15615.84311
PM7_Dipole_Debye	10.99483
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.023
PM7_LUMO_Energy_ev	2.94
PM7_COSMO_Area_square_ang	216.36
PM7_COSMO_Volue_cubic_ang	233.3
PM7_Electron_Affinity_ev	-2.94
PM7_Ionization_Energy_ev	5.023
PM7_Energy_Gap_ev	7.963
PM7_Global_Hardness_ev	3.9815
PM7_Global_Softness_ev	0.25116162250408136
PM7_Chemical_Potential_ev	-1.0415
PM7_Electronigativity_ev	1.0415
PM7_Back_Donation_Energy_ev	-0.995375
PM7_Electrophilicity_ev	0.1362203001381389
OPENEYE_Name	3-morpholinopyrazine-2-carboxylate
SMILES	c1cnc(c(n1)C(=O)[O-])N2CCOCC2
Canonical_SMILES	OC(=O)c1nccnc1N1CCOCC1
InChI	1/C9H11N3O3/c13-9(14)7-8(11-2-1-10-7)12-3-5-15-6-4-12/h1-2H,3-6H2,(H,13,14)/p-1/fC9H10N3O3/q-1
InChI_3D	1S/C9H11N3O3/c13-9(14)7-8(11-2-1-10-7)12-3-5-15-6-4-12/h1-2H,3-6H2,(H,13,14)
AuxInfo	1/1/N:1,2,6,7,8,9,3,4,5,10,11,12,13,14,15/E:(3,4)(5,6)(13,14)/F:m/E:m/rA:25nCCCCCCCCCNNNO-OOHHHHHHHHHH/rB:d1;;s3;s3;;;s6;s7;s1d3;s2d4;s4s6s7;s5;d5;s8s9;s1;s2;s6;s6;s7;s7;s8;s8;s9;s9;/rC:;0,1.0051,0;1.7348,0,0;1.7348,1.0051,0;3.2491,-.8771,0;2.6023,2.5026,0;3.4654,.9976,0;3.4742,3.0027,0;4.3374,1.4977,0;.8674,-.4976,0;.8674,1.5126,0;2.6023,1.5026,0;4.1158,-.3783,0;3.2477,-1.8771,0;4.3462,2.5028,0;-.4327,-.2506,0;-.4337,1.2538,0;2.1098,2.4163,0;2.4321,2.9728,0;3.7853,.6133,0;3.1422,.6161,0;3.1532,3.386,0;3.7952,3.3861,0;4.8304,1.5811,0;4.5061,1.027,0;
Duplicates	CHEMBL5193662_m2
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193662_m2.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193662_m2.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193662_m2.sdf