CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188439_s0 (102768)

Formula C₁₀H₉NO₄

MW 207.19

InChIKey BIMROQBWBJXECW-CVWRMPMTNA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 26

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 26

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.65

logP 1.4929

PSA 100.62

MR 53.777

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -161.5481

PM7_Total_Energy_ev -2718.30048

PM7_Electronic_Energy_ev -14985.3715

PM7_Dipole_Debye 17.35403

PM7_Point_Group C1

PM7_HOMO_Energy_ev -1.508

PM7_LUMO_Energy_ev 5.964

PM7_COSMO_Area_square_ang 220.91

PM7_COSMO_Volue_cubic_ang 235.56

PM7_Electron_Affinity_ev -5.964

PM7_Ionization_Energy_ev 1.508

PM7_Energy_Gap_ev 7.472

PM7_Global_Hardness_ev 3.736

PM7_Global_Softness_ev 0.2676659528907923

PM7_Chemical_Potential_ev 2.228

PM7_Electronigativity_ev -2.228

PM7_Back_Donation_Energy_ev -0.934

PM7_Electrophilicity_ev 0.6643447537473234

OPENEYE_Name (2~{R})-2-(2-aminophenyl)butanedioate

SMILES c1ccc(c(c1)C(C(=O)[O-])CC(=O)[O-])N

Canonical_SMILES OC(=O)C[C@H](c1ccccc1N)C(=O)O

InChI 1/C10H11NO4/c11-8-4-2-1-3-6(8)7(10(14)15)5-9(12)13/h1-4,7H,5,11H2,(H,12,13)(H,14,15)/p-2/fC10H9NO4/q-2

InChI_3D 1S/C10H11NO4/c11-8-4-2-1-3-6(8)7(10(14)15)5-9(12)13/h1-4,7H,5,11H2,(H,12,13)(H,14,15)/t7-/m1/s1

AuxInfo 1/1/N:1,2,3,4,9,5,10,6,7,8,11,12,14,13,15/E:(12,13)(14,15)/F:m/E:m/rA:24cCCCCCCCCCCNO-O-OOHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s7;s5s8s9;s6;s7;s8;d7;d8;s1;s2;s3;s4;s9;s9;s10;s11;s11;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;3.3805,.6382,0;3.2531,2.8707,0;2.8831,1.5057,0;2.3856,2.3732,0;0,3.0104,0;4.3805,.6353,0;3.2561,3.8707,0;2.878,-.2263,0;4.1177,2.3681,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;2.4493,1.257,0;3.3168,1.7544,0;2.1369,2.807,0;-.433,3.2604,0;.433,3.2604,0;

Duplicates ChEBI188439_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188439_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188439_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188439_s0.sdf

Formula	C₁₀H₉NO₄
MW	207.19
InChIKey	BIMROQBWBJXECW-CVWRMPMTNA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	26
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	26
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.65
logP	1.4929
PSA	100.62
MR	53.777
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-161.5481
PM7_Total_Energy_ev	-2718.30048
PM7_Electronic_Energy_ev	-14985.3715
PM7_Dipole_Debye	17.35403
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-1.508
PM7_LUMO_Energy_ev	5.964
PM7_COSMO_Area_square_ang	220.91
PM7_COSMO_Volue_cubic_ang	235.56
PM7_Electron_Affinity_ev	-5.964
PM7_Ionization_Energy_ev	1.508
PM7_Energy_Gap_ev	7.472
PM7_Global_Hardness_ev	3.736
PM7_Global_Softness_ev	0.2676659528907923
PM7_Chemical_Potential_ev	2.228
PM7_Electronigativity_ev	-2.228
PM7_Back_Donation_Energy_ev	-0.934
PM7_Electrophilicity_ev	0.6643447537473234
OPENEYE_Name	(2~{R})-2-(2-aminophenyl)butanedioate
SMILES	c1ccc(c(c1)C(C(=O)[O-])CC(=O)[O-])N
Canonical_SMILES	OC(=O)C[C@H](c1ccccc1N)C(=O)O
InChI	1/C10H11NO4/c11-8-4-2-1-3-6(8)7(10(14)15)5-9(12)13/h1-4,7H,5,11H2,(H,12,13)(H,14,15)/p-2/fC10H9NO4/q-2
InChI_3D	1S/C10H11NO4/c11-8-4-2-1-3-6(8)7(10(14)15)5-9(12)13/h1-4,7H,5,11H2,(H,12,13)(H,14,15)/t7-/m1/s1
AuxInfo	1/1/N:1,2,3,4,9,5,10,6,7,8,11,12,14,13,15/E:(12,13)(14,15)/F:m/E:m/rA:24cCCCCCCCCCCNO-O-OOHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s7;s5s8s9;s6;s7;s8;d7;d8;s1;s2;s3;s4;s9;s9;s10;s11;s11;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;3.3805,.6382,0;3.2531,2.8707,0;2.8831,1.5057,0;2.3856,2.3732,0;0,3.0104,0;4.3805,.6353,0;3.2561,3.8707,0;2.878,-.2263,0;4.1177,2.3681,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;2.4493,1.257,0;3.3168,1.7544,0;2.1369,2.807,0;-.433,3.2604,0;.433,3.2604,0;
Duplicates	ChEBI188439_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188439_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188439_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188439_s0.sdf