CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI48496_s0_p0_t0 (14029)

Formula C₉H₁₀N₂O₄

MW 210.19

InChIKey GTVVZTAFGPQSPC-XWKXFZRBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 26

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -3.83

logP 1.6641

PSA 112.98

MR 52.7427

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -70.24467

PM7_Total_Energy_ev -2791.26776

PM7_Electronic_Energy_ev -15275.4716

PM7_Dipole_Debye 4.6658

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.437

PM7_LUMO_Energy_ev -1.478

PM7_COSMO_Area_square_ang 226.19

PM7_COSMO_Volue_cubic_ang 240.15

PM7_Electron_Affinity_ev 1.478

PM7_Ionization_Energy_ev 10.437

PM7_Energy_Gap_ev 8.959

PM7_Global_Hardness_ev 4.4795

PM7_Global_Softness_ev 0.22323920080366114

PM7_Chemical_Potential_ev -5.9575

PM7_Electronigativity_ev 5.9575

PM7_Back_Donation_Energy_ev -1.119875

PM7_Electrophilicity_ev 3.9615812311641925

OPENEYE_Name (2~{S})-2-amino-3-(4-nitrophenyl)propanoic acid

SMILES c1cc(ccc1CC(C(=O)O)N)[N+](=O)[O-]

Canonical_SMILES OC(=O)[C@H](Cc1ccc(cc1)[N](=O)O)N

InChI 1/C9H10N2O4/c10-8(9(12)13)5-6-1-3-7(4-2-6)11(14)15/h1-4,8H,5,10H2,(H,12,13)/f/h12H

InChI_3D 1S/C9H11N2O4/c10-8(9(12)13)5-6-1-3-7(4-2-6)11(14)15/h1-4,8H,5,10H2,(H,12,13)(H,14,15)/t8-/m0/s1

AuxInfo 1/1/N:1,2,3,4,8,5,6,9,7,10,11,13,15,12,14/E:(1,2)(3,4)(12,13)(14,15)/F:1,2,3,4,8,5,6,9,7,10,11,15,13,12,14/E:(1,2)(3,4)(14,15)/CRV:11.5/rA:25cCCCCCCCCCNN+O-OOOHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;s7s8;s9;s6;s11;d7;d11;s7;s1;s2;s3;s4;s8;s8;s9;s10;s10;s15;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;1,-2,0;0,-1,0;0,-2,0;0,-3,0;0,3.0104,0;-.866,3.5104,0;1.5,-2.866,0;.866,3.5104,0;1.5,-1.134,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-1,0;-.5,-1,0;-.5,-2,0;.433,-3.25,0;-.433,-3.25,0;2,-1.134,0;

Duplicates ChEBI48496_s0_p0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48496_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48496_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48496_s0_p0_t0.sdf

Formula	C₉H₁₀N₂O₄
MW	210.19
InChIKey	GTVVZTAFGPQSPC-XWKXFZRBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	26
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-3.83
logP	1.6641
PSA	112.98
MR	52.7427
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-70.24467
PM7_Total_Energy_ev	-2791.26776
PM7_Electronic_Energy_ev	-15275.4716
PM7_Dipole_Debye	4.6658
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.437
PM7_LUMO_Energy_ev	-1.478
PM7_COSMO_Area_square_ang	226.19
PM7_COSMO_Volue_cubic_ang	240.15
PM7_Electron_Affinity_ev	1.478
PM7_Ionization_Energy_ev	10.437
PM7_Energy_Gap_ev	8.959
PM7_Global_Hardness_ev	4.4795
PM7_Global_Softness_ev	0.22323920080366114
PM7_Chemical_Potential_ev	-5.9575
PM7_Electronigativity_ev	5.9575
PM7_Back_Donation_Energy_ev	-1.119875
PM7_Electrophilicity_ev	3.9615812311641925
OPENEYE_Name	(2~{S})-2-amino-3-(4-nitrophenyl)propanoic acid
SMILES	c1cc(ccc1CC(C(=O)O)N)[N+](=O)[O-]
Canonical_SMILES	OC(=O)[C@H](Cc1ccc(cc1)[N](=O)O)N
InChI	1/C9H10N2O4/c10-8(9(12)13)5-6-1-3-7(4-2-6)11(14)15/h1-4,8H,5,10H2,(H,12,13)/f/h12H
InChI_3D	1S/C9H11N2O4/c10-8(9(12)13)5-6-1-3-7(4-2-6)11(14)15/h1-4,8H,5,10H2,(H,12,13)(H,14,15)/t8-/m0/s1
AuxInfo	1/1/N:1,2,3,4,8,5,6,9,7,10,11,13,15,12,14/E:(1,2)(3,4)(12,13)(14,15)/F:1,2,3,4,8,5,6,9,7,10,11,15,13,12,14/E:(1,2)(3,4)(14,15)/CRV:11.5/rA:25cCCCCCCCCCNN+O-OOOHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;s7s8;s9;s6;s11;d7;d11;s7;s1;s2;s3;s4;s8;s8;s9;s10;s10;s15;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;1,-2,0;0,-1,0;0,-2,0;0,-3,0;0,3.0104,0;-.866,3.5104,0;1.5,-2.866,0;.866,3.5104,0;1.5,-1.134,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-1,0;-.5,-1,0;-.5,-2,0;.433,-3.25,0;-.433,-3.25,0;2,-1.134,0;
Duplicates	ChEBI48496_s0_p0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48496_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48496_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48496_s0_p0_t0.sdf