CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188085_p7 (2530026)

Formula C₁₁H₁₁N₃O₄

MW 249.23

InChIKey CBSWOCDXVMRBEZ-AHPDCHJINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 31

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 7

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -2.87

logP -1.546

PSA 130.66

MR 65.5063

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -110.55933

PM7_Total_Energy_ev -3239.0241

PM7_Electronic_Energy_ev -19489.30323

PM7_Dipole_Debye 14.32524

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.112

PM7_LUMO_Energy_ev -0.932

PM7_COSMO_Area_square_ang 254.96

PM7_COSMO_Volue_cubic_ang 273.74

PM7_Electron_Affinity_ev 0.932

PM7_Ionization_Energy_ev 9.112

PM7_Energy_Gap_ev 8.18

PM7_Global_Hardness_ev 4.09

PM7_Global_Softness_ev 0.24449877750611246

PM7_Chemical_Potential_ev -5.022

PM7_Electronigativity_ev 5.022

PM7_Back_Donation_Energy_ev -1.0225

PM7_Electrophilicity_ev 3.0831887530562345

OPENEYE_Name (2~{S})-2-azaniumyl-3-(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)propanoate

SMILES c1cc2c(cc1CC(C(=O)[O-])[NH3+])[nH]c(=O)c(=O)[nH]2

Canonical_SMILES OC(=O)[C@H](Cc1ccc2c(c1)[nH]c(=O)c(=O)[nH]2)[NH3+]

InChI 1/C11H11N3O4/c12-6(11(17)18)3-5-1-2-7-8(4-5)14-10(16)9(15)13-7/h1-2,4,6H,3,12H2,(H,13,15)(H,14,16)(H,17,18)/f/h12-14H

InChI_3D 1S/C11H11N3O4/c12-6(11(17)18)3-5-1-2-7-8(4-5)14-10(16)9(15)13-7/h1-2,4,6H,3,12H2,(H,13,15)(H,14,16)(H,17,18)/p+1/t6-/m0/s1

AuxInfo 1/1/N:1,2,10,3,4,11,5,6,7,8,9,14,12,13,15,16,17,18/E:(17,18)/F:m/E:m/rA:29cCCCCCCCCCCCNNN+OOOO-HHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s7;;s4;s9s10;s5s7;s6s8;s11;d7;d8;d9;s9;s1;s2;s3;s10;s10;s11;s12;s13;s14;s14;s14;/rC:;.8679,.5078,0;.8679,-1.5035,0;0,-1.0057,0;1.7358,0,0;1.7371,-1.0057,0;3.4735,.0022,0;3.4748,-1.0035,0;-2.2319,-1.1428,0;-.8653,-1.5069,0;-1.7306,-2.0082,0;2.6012,.5067,0;2.6038,-1.5046,0;-2.5959,-2.5094,0;4.3394,.5024,0;4.3408,-1.5036,0;-1.7331,-.2761,0;-3.2319,-1.1443,0;-.4337,.2487,0;.8679,1.0078,0;.8677,-2.0035,0;-.6147,-1.9396,0;-1.1159,-1.0743,0;-1.48,-2.4408,0;2.5999,1.0067,0;2.6037,-2.0046,0;-2.3453,-2.942,0;-2.8466,-2.0767,0;-3.0286,-2.76,0;

Duplicates CHEMBL5188085_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188085_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188085_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188085_p7.sdf

Formula	C₁₁H₁₁N₃O₄
MW	249.23
InChIKey	CBSWOCDXVMRBEZ-AHPDCHJINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	31
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	7
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-2.87
logP	-1.546
PSA	130.66
MR	65.5063
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-110.55933
PM7_Total_Energy_ev	-3239.0241
PM7_Electronic_Energy_ev	-19489.30323
PM7_Dipole_Debye	14.32524
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.112
PM7_LUMO_Energy_ev	-0.932
PM7_COSMO_Area_square_ang	254.96
PM7_COSMO_Volue_cubic_ang	273.74
PM7_Electron_Affinity_ev	0.932
PM7_Ionization_Energy_ev	9.112
PM7_Energy_Gap_ev	8.18
PM7_Global_Hardness_ev	4.09
PM7_Global_Softness_ev	0.24449877750611246
PM7_Chemical_Potential_ev	-5.022
PM7_Electronigativity_ev	5.022
PM7_Back_Donation_Energy_ev	-1.0225
PM7_Electrophilicity_ev	3.0831887530562345
OPENEYE_Name	(2~{S})-2-azaniumyl-3-(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)propanoate
SMILES	c1cc2c(cc1CC(C(=O)[O-])[NH3+])[nH]c(=O)c(=O)[nH]2
Canonical_SMILES	OC(=O)[C@H](Cc1ccc2c(c1)[nH]c(=O)c(=O)[nH]2)[NH3+]
InChI	1/C11H11N3O4/c12-6(11(17)18)3-5-1-2-7-8(4-5)14-10(16)9(15)13-7/h1-2,4,6H,3,12H2,(H,13,15)(H,14,16)(H,17,18)/f/h12-14H
InChI_3D	1S/C11H11N3O4/c12-6(11(17)18)3-5-1-2-7-8(4-5)14-10(16)9(15)13-7/h1-2,4,6H,3,12H2,(H,13,15)(H,14,16)(H,17,18)/p+1/t6-/m0/s1
AuxInfo	1/1/N:1,2,10,3,4,11,5,6,7,8,9,14,12,13,15,16,17,18/E:(17,18)/F:m/E:m/rA:29cCCCCCCCCCCCNNN+OOOO-HHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s7;;s4;s9s10;s5s7;s6s8;s11;d7;d8;d9;s9;s1;s2;s3;s10;s10;s11;s12;s13;s14;s14;s14;/rC:;.8679,.5078,0;.8679,-1.5035,0;0,-1.0057,0;1.7358,0,0;1.7371,-1.0057,0;3.4735,.0022,0;3.4748,-1.0035,0;-2.2319,-1.1428,0;-.8653,-1.5069,0;-1.7306,-2.0082,0;2.6012,.5067,0;2.6038,-1.5046,0;-2.5959,-2.5094,0;4.3394,.5024,0;4.3408,-1.5036,0;-1.7331,-.2761,0;-3.2319,-1.1443,0;-.4337,.2487,0;.8679,1.0078,0;.8677,-2.0035,0;-.6147,-1.9396,0;-1.1159,-1.0743,0;-1.48,-2.4408,0;2.5999,1.0067,0;2.6037,-2.0046,0;-2.3453,-2.942,0;-2.8466,-2.0767,0;-3.0286,-2.76,0;
Duplicates	CHEMBL5188085_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188085_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188085_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188085_p7.sdf