CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI18377_s0_p7 (6996)

Formula C₁₁H₁₂N₂O₄

MW 236.23

InChIKey BYHJHXPTQMMKCA-BAINRFMONA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 30

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -2.38

logP 0.2317

PSA 111.11

MR 61.8821

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -116.98234

PM7_Total_Energy_ev -3065.90801

PM7_Electronic_Energy_ev -18801.54194

PM7_Dipole_Debye 12.59066

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.864

PM7_LUMO_Energy_ev -0.429

PM7_COSMO_Area_square_ang 244.08

PM7_COSMO_Volue_cubic_ang 267.76

PM7_Electron_Affinity_ev 0.429

PM7_Ionization_Energy_ev 8.864

PM7_Energy_Gap_ev 8.435

PM7_Global_Hardness_ev 4.2175

PM7_Global_Softness_ev 0.23710729104919975

PM7_Chemical_Potential_ev -4.6465

PM7_Electronigativity_ev 4.6465

PM7_Back_Donation_Energy_ev -1.054375

PM7_Electrophilicity_ev 2.5595687314759927

OPENEYE_Name (2~{S})-2-azaniumyl-4-(2-formamidophenyl)-4-oxo-butanoate

SMILES c1ccc(c(c1)C(=O)CC(C(=O)[O-])[NH3+])NC=O

Canonical_SMILES O=CNc1ccccc1C(=O)C[C@@H](C(=O)O)[NH3+]

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

InChI_3D 1S/C11H12N2O4/c12-8(11(16)17)5-10(15)7-3-1-2-4-9(7)13-6-14/h1-4,6,8H,5,12H2,(H,13,14)(H,16,17)/p+1/t8-/m0/s1

AuxInfo 1/1/N:1,2,3,4,10,7,5,11,6,8,9,12,13,14,15,16,17/E:(16,17)/F:m/E:m/rA:29cCCCCCCCCCCCN+NOOOO-HHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s5;;s8;s9s10;s11;s6s7;d7;d8;d9;s9;s1;s2;s3;s4;s7;s10;s10;s11;s12;s12;s13;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.866,3.5104,0;1.735,2.0001,0;3.9666,1.8596,0;2.5995,1.4976,0;3.4641,.995,0;4.3286,.4925,0;0,3.0104,0;-1.7321,3.0104,0;1.7379,3.0001,0;3.4692,2.7271,0;4.9666,1.8566,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;-.866,4.0104,0;2.3483,1.0653,0;2.8508,1.9299,0;3.2128,.5628,0;4.0774,.0602,0;4.5799,.9248,0;.433,3.2604,0;4.7609,.2412,0;

Duplicates ChEBI18377_s0_p7;ChEBI30249_p7;ChEBI55476_p7;ChEBI58629;ChEBI60051

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18377_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18377_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18377_s0_p7.sdf

Formula	C₁₁H₁₂N₂O₄
MW	236.23
InChIKey	BYHJHXPTQMMKCA-BAINRFMONA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	30
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-2.38
logP	0.2317
PSA	111.11
MR	61.8821
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-116.98234
PM7_Total_Energy_ev	-3065.90801
PM7_Electronic_Energy_ev	-18801.54194
PM7_Dipole_Debye	12.59066
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.864
PM7_LUMO_Energy_ev	-0.429
PM7_COSMO_Area_square_ang	244.08
PM7_COSMO_Volue_cubic_ang	267.76
PM7_Electron_Affinity_ev	0.429
PM7_Ionization_Energy_ev	8.864
PM7_Energy_Gap_ev	8.435
PM7_Global_Hardness_ev	4.2175
PM7_Global_Softness_ev	0.23710729104919975
PM7_Chemical_Potential_ev	-4.6465
PM7_Electronigativity_ev	4.6465
PM7_Back_Donation_Energy_ev	-1.054375
PM7_Electrophilicity_ev	2.5595687314759927
OPENEYE_Name	(2~{S})-2-azaniumyl-4-(2-formamidophenyl)-4-oxo-butanoate
SMILES	c1ccc(c(c1)C(=O)CC(C(=O)[O-])[NH3+])NC=O
Canonical_SMILES	O=CNc1ccccc1C(=O)C[C@@H](C(=O)O)[NH3+]
InChI	1/C11H12N2O4/c12-8(11(16)17)5-10(15)7-3-1-2-4-9(7)13-6-14/h1-4,6,8H,5,12H2,(H,13,14)(H,16,17)/f/h12-13H
InChI_3D	1S/C11H12N2O4/c12-8(11(16)17)5-10(15)7-3-1-2-4-9(7)13-6-14/h1-4,6,8H,5,12H2,(H,13,14)(H,16,17)/p+1/t8-/m0/s1
AuxInfo	1/1/N:1,2,3,4,10,7,5,11,6,8,9,12,13,14,15,16,17/E:(16,17)/F:m/E:m/rA:29cCCCCCCCCCCCN+NOOOO-HHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s5;;s8;s9s10;s11;s6s7;d7;d8;d9;s9;s1;s2;s3;s4;s7;s10;s10;s11;s12;s12;s13;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.866,3.5104,0;1.735,2.0001,0;3.9666,1.8596,0;2.5995,1.4976,0;3.4641,.995,0;4.3286,.4925,0;0,3.0104,0;-1.7321,3.0104,0;1.7379,3.0001,0;3.4692,2.7271,0;4.9666,1.8566,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;-.866,4.0104,0;2.3483,1.0653,0;2.8508,1.9299,0;3.2128,.5628,0;4.0774,.0602,0;4.5799,.9248,0;.433,3.2604,0;4.7609,.2412,0;
Duplicates	ChEBI18377_s0_p7;ChEBI30249_p7;ChEBI55476_p7;ChEBI58629;ChEBI60051
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18377_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18377_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18377_s0_p7.sdf