CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196653_s0_p7 (2539467)

Formula C₁₁H₉N₃O₄

MW 247.21

InChIKey CUBXBVVOWFCOQG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 29

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -4.14

logP -2.4883

PSA 122.18

MR 65.3772

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -8.44919

PM7_Total_Energy_ev -3207.94758

PM7_Electronic_Energy_ev -20011.7474

PM7_Dipole_Debye 13.94651

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.649

PM7_LUMO_Energy_ev -3.906

PM7_COSMO_Area_square_ang 240.84

PM7_COSMO_Volue_cubic_ang 268.87

PM7_Electron_Affinity_ev 3.906

PM7_Ionization_Energy_ev 8.649

PM7_Energy_Gap_ev 4.743

PM7_Global_Hardness_ev 2.3715

PM7_Global_Softness_ev 0.421674045962471

PM7_Chemical_Potential_ev -6.2775

PM7_Electronigativity_ev 6.2775

PM7_Back_Donation_Energy_ev -0.592875

PM7_Electrophilicity_ev 8.308455882352941

OPENEYE_Name (2~{S})-2-amino-3-(2,3-dioxoquinoxalin-1-ium-1-yl)propanoate

SMILES c1ccc2=[N+](C(=O)C(=O)N=c2c1)CC(C(=O)[O-])N

Canonical_SMILES OC(=O)[C@H](C[N]1=c2ccccc2=NC(=O)C1=O)N

InChI 1/C11H9N3O4/c12-6(11(17)18)5-14-8-4-2-1-3-7(8)13-9(15)10(14)16/h1-4,6H,5,12H2

InChI_3D 1S/C11H10N3O4/c12-6(11(17)18)5-14-8-4-2-1-3-7(8)13-9(15)10(14)16/h1-4,6H,5,12H2,(H,17,18)/t6-/m0/s1

AuxInfo 1/0/N:1,2,3,4,10,11,5,6,7,8,9,14,12,13,15,16,17,18/E:(17,18)/CRV:14+1,18-1/rA:27cCCCCCCCCCCCNN+NOOOO-HHHHHHHHH/rB:s1;d1;d2;s3;s4s5;;s7;;;s9s10;d5s7;d6s8s10;s11;d7;d8;d9;s9;s1;s2;s3;s4;s10;s10;s11;s14;s14;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;1.7371,0,0;1.7358,1.0057,0;3.4748,.0022,0;3.4735,1.0079,0;3.5959,3.5151,0;2.5985,2.5124,0;2.5959,3.5124,0;2.6038,-.4989,0;2.6012,1.5124,0;2.5932,4.5124,0;4.3408,-.4979,0;4.3394,1.5081,0;4.0982,2.6504,0;4.0935,4.3824,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;3.0985,2.5137,0;2.0985,2.5111,0;2.0959,3.5111,0;3.0255,4.7635,0;2.1595,4.7612,0;

Duplicates CHEMBL5196653_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196653_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196653_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196653_s0_p7.sdf

Formula	C₁₁H₉N₃O₄
MW	247.21
InChIKey	CUBXBVVOWFCOQG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	29
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-4.14
logP	-2.4883
PSA	122.18
MR	65.3772
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-8.44919
PM7_Total_Energy_ev	-3207.94758
PM7_Electronic_Energy_ev	-20011.7474
PM7_Dipole_Debye	13.94651
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.649
PM7_LUMO_Energy_ev	-3.906
PM7_COSMO_Area_square_ang	240.84
PM7_COSMO_Volue_cubic_ang	268.87
PM7_Electron_Affinity_ev	3.906
PM7_Ionization_Energy_ev	8.649
PM7_Energy_Gap_ev	4.743
PM7_Global_Hardness_ev	2.3715
PM7_Global_Softness_ev	0.421674045962471
PM7_Chemical_Potential_ev	-6.2775
PM7_Electronigativity_ev	6.2775
PM7_Back_Donation_Energy_ev	-0.592875
PM7_Electrophilicity_ev	8.308455882352941
OPENEYE_Name	(2~{S})-2-amino-3-(2,3-dioxoquinoxalin-1-ium-1-yl)propanoate
SMILES	c1ccc2=[N+](C(=O)C(=O)N=c2c1)CC(C(=O)[O-])N
Canonical_SMILES	OC(=O)[C@H](C[N]1=c2ccccc2=NC(=O)C1=O)N
InChI	1/C11H9N3O4/c12-6(11(17)18)5-14-8-4-2-1-3-7(8)13-9(15)10(14)16/h1-4,6H,5,12H2
InChI_3D	1S/C11H10N3O4/c12-6(11(17)18)5-14-8-4-2-1-3-7(8)13-9(15)10(14)16/h1-4,6H,5,12H2,(H,17,18)/t6-/m0/s1
AuxInfo	1/0/N:1,2,3,4,10,11,5,6,7,8,9,14,12,13,15,16,17,18/E:(17,18)/CRV:14+1,18-1/rA:27cCCCCCCCCCCCNN+NOOOO-HHHHHHHHH/rB:s1;d1;d2;s3;s4s5;;s7;;;s9s10;d5s7;d6s8s10;s11;d7;d8;d9;s9;s1;s2;s3;s4;s10;s10;s11;s14;s14;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;1.7371,0,0;1.7358,1.0057,0;3.4748,.0022,0;3.4735,1.0079,0;3.5959,3.5151,0;2.5985,2.5124,0;2.5959,3.5124,0;2.6038,-.4989,0;2.6012,1.5124,0;2.5932,4.5124,0;4.3408,-.4979,0;4.3394,1.5081,0;4.0982,2.6504,0;4.0935,4.3824,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;3.0985,2.5137,0;2.0985,2.5111,0;2.0959,3.5111,0;3.0255,4.7635,0;2.1595,4.7612,0;
Duplicates	CHEMBL5196653_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196653_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196653_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196653_s0_p7.sdf