CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195384_s0_p7 (108488)

Formula C₁₁H₁₂N₂O₄

MW 236.23

InChIKey BZRCOYDQHJWPQZ-BAINRFMONA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 31

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 6

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -3.22

logP -0.9505

PSA 114.27

MR 62.9374

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -112.96085

PM7_Total_Energy_ev -3065.85099

PM7_Electronic_Energy_ev -19486.98642

PM7_Dipole_Debye 9.82519

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.025

PM7_LUMO_Energy_ev -0.421

PM7_COSMO_Area_square_ang 234.55

PM7_COSMO_Volue_cubic_ang 265.21

PM7_Electron_Affinity_ev 0.421

PM7_Ionization_Energy_ev 9.025

PM7_Energy_Gap_ev 8.604

PM7_Global_Hardness_ev 4.302

PM7_Global_Softness_ev 0.23245002324500233

PM7_Chemical_Potential_ev -4.723

PM7_Electronigativity_ev 4.723

PM7_Back_Donation_Energy_ev -1.0755

PM7_Electrophilicity_ev 2.592599837284984

OPENEYE_Name (2~{S})-2-azaniumyl-3-[(3~{S})-3-hydroxy-2-oxo-indolin-3-yl]propanoate

SMILES c1ccc2c(c1)C(C(=O)N2)(CC(C(=O)[O-])[NH3+])O

Canonical_SMILES OC(=O)[C@H](C[C@@]1(O)C(=O)Nc2c1cccc2)[NH3+]

InChI 1/C11H12N2O4/c12-7(9(14)15)5-11(17)6-3-1-2-4-8(6)13-10(11)16/h1-4,7,17H,5,12H2,(H,13,16)(H,14,15)/f/h12-13H

InChI_3D 1S/C11H12N2O4/c12-7(9(14)15)5-11(17)6-3-1-2-4-8(6)13-10(11)16/h1-4,7,17H,5,12H2,(H,13,16)(H,14,15)/p+1/t7-,11-/m0/s1

AuxInfo 1/1/N:1,2,3,4,10,5,11,6,8,7,9,13,12,15,16,14,17/E:(14,15)/F:m/E:m/rA:29cCCCCCCCCCCCNN+OOO-OHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s5s7;s9;s8s10;s6s7;s11;d7;d8;s8;s9;s1;s2;s3;s4;s10;s10;s11;s12;s13;s13;s17;s13;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;1.736,1.0058,0;3.2858,.5023,0;4.5753,-2.5536,0;2.6938,-.3125,0;4.2093,-1.1876,0;5.0753,-1.6876,0;2.6938,1.3169,0;5.9413,-2.1876,0;4.2858,.5024,0;5.0753,-3.4196,0;3.5753,-2.5536,0;1.9819,-1.9112,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.9593,-1.6206,0;4.4593,-.7546,0;5.3253,-1.2546,0;2.8483,1.7924,0;5.6913,-2.6206,0;6.1913,-1.7546,0;1.4846,-1.9634,0;6.3743,-2.4376,0;

Duplicates ChEBI195384_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195384_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195384_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195384_s0_p7.sdf

Formula	C₁₁H₁₂N₂O₄
MW	236.23
InChIKey	BZRCOYDQHJWPQZ-BAINRFMONA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	31
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	6
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-3.22
logP	-0.9505
PSA	114.27
MR	62.9374
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-112.96085
PM7_Total_Energy_ev	-3065.85099
PM7_Electronic_Energy_ev	-19486.98642
PM7_Dipole_Debye	9.82519
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.025
PM7_LUMO_Energy_ev	-0.421
PM7_COSMO_Area_square_ang	234.55
PM7_COSMO_Volue_cubic_ang	265.21
PM7_Electron_Affinity_ev	0.421
PM7_Ionization_Energy_ev	9.025
PM7_Energy_Gap_ev	8.604
PM7_Global_Hardness_ev	4.302
PM7_Global_Softness_ev	0.23245002324500233
PM7_Chemical_Potential_ev	-4.723
PM7_Electronigativity_ev	4.723
PM7_Back_Donation_Energy_ev	-1.0755
PM7_Electrophilicity_ev	2.592599837284984
OPENEYE_Name	(2~{S})-2-azaniumyl-3-[(3~{S})-3-hydroxy-2-oxo-indolin-3-yl]propanoate
SMILES	c1ccc2c(c1)C(C(=O)N2)(CC(C(=O)[O-])[NH3+])O
Canonical_SMILES	OC(=O)[C@H](C[C@@]1(O)C(=O)Nc2c1cccc2)[NH3+]
InChI	1/C11H12N2O4/c12-7(9(14)15)5-11(17)6-3-1-2-4-8(6)13-10(11)16/h1-4,7,17H,5,12H2,(H,13,16)(H,14,15)/f/h12-13H
InChI_3D	1S/C11H12N2O4/c12-7(9(14)15)5-11(17)6-3-1-2-4-8(6)13-10(11)16/h1-4,7,17H,5,12H2,(H,13,16)(H,14,15)/p+1/t7-,11-/m0/s1
AuxInfo	1/1/N:1,2,3,4,10,5,11,6,8,7,9,13,12,15,16,14,17/E:(14,15)/F:m/E:m/rA:29cCCCCCCCCCCCNN+OOO-OHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s5s7;s9;s8s10;s6s7;s11;d7;d8;s8;s9;s1;s2;s3;s4;s10;s10;s11;s12;s13;s13;s17;s13;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;1.736,1.0058,0;3.2858,.5023,0;4.5753,-2.5536,0;2.6938,-.3125,0;4.2093,-1.1876,0;5.0753,-1.6876,0;2.6938,1.3169,0;5.9413,-2.1876,0;4.2858,.5024,0;5.0753,-3.4196,0;3.5753,-2.5536,0;1.9819,-1.9112,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.9593,-1.6206,0;4.4593,-.7546,0;5.3253,-1.2546,0;2.8483,1.7924,0;5.6913,-2.6206,0;6.1913,-1.7546,0;1.4846,-1.9634,0;6.3743,-2.4376,0;
Duplicates	ChEBI195384_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195384_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195384_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195384_s0_p7.sdf