CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI48495_s0_p0_t0 (14027)

Formula C₁₀H₁₂N₂O₄

MW 224.22

InChIKey FUFUQQWIXMPZFU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 29

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.65

logP 1.7525

PSA 101.98

MR 57.0629

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -65.83231

PM7_Total_Energy_ev -2940.79934

PM7_Electronic_Energy_ev -17020.58031

PM7_Dipole_Debye 6.6248

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.316

PM7_LUMO_Energy_ev -1.37

PM7_COSMO_Area_square_ang 244.1

PM7_COSMO_Volue_cubic_ang 264.4

PM7_Electron_Affinity_ev 1.37

PM7_Ionization_Energy_ev 10.316

PM7_Energy_Gap_ev 8.946

PM7_Global_Hardness_ev 4.473

PM7_Global_Softness_ev 0.22356360384529397

PM7_Chemical_Potential_ev -5.843

PM7_Electronigativity_ev 5.843

PM7_Back_Donation_Energy_ev -1.11825

PM7_Electrophilicity_ev 3.8163032640286163

OPENEYE_Name methyl (2~{S})-2-amino-3-(4-nitrophenyl)propanoate

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

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

InChI 1/C10H12N2O4/c1-16-10(13)9(11)6-7-2-4-8(5-3-7)12(14)15/h2-5,9H,6,11H2,1H3

InChI_3D 1S/C10H13N2O4/c1-16-10(13)9(11)6-7-2-4-8(5-3-7)12(14)15/h2-5,9H,6,11H2,1H3,(H,14,15)/t9-/m0/s1

AuxInfo 1/0/N:8,1,2,3,4,9,5,6,10,7,11,12,14,13,15,16/E:(2,3)(4,5)(14,15)/CRV:12.5/rA:28cCCCCCCCCCCNN+O-OOOHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s5;s7s9;s10;s6;s12;d7;d12;s7s8;s1;s2;s3;s4;s8;s8;s8;s9;s9;s10;s11;s11;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-1,-2,0;-2.5,-2.866,0;0,-1,0;0,-2,0;0,-3,0;0,3.0104,0;-.866,3.5104,0;-1.5,-1.134,0;.866,3.5104,0;-1.5,-2.866,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.5,-3.366,0;-2.5,-2.366,0;-3,-2.866,0;.5,-1,0;-.5,-1,0;.5,-2,0;.433,-3.25,0;-.433,-3.25,0;

Duplicates ChEBI48495_s0_p0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48495_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48495_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48495_s0_p0_t0.sdf

Formula	C₁₀H₁₂N₂O₄
MW	224.22
InChIKey	FUFUQQWIXMPZFU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	29
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.65
logP	1.7525
PSA	101.98
MR	57.0629
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-65.83231
PM7_Total_Energy_ev	-2940.79934
PM7_Electronic_Energy_ev	-17020.58031
PM7_Dipole_Debye	6.6248
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.316
PM7_LUMO_Energy_ev	-1.37
PM7_COSMO_Area_square_ang	244.1
PM7_COSMO_Volue_cubic_ang	264.4
PM7_Electron_Affinity_ev	1.37
PM7_Ionization_Energy_ev	10.316
PM7_Energy_Gap_ev	8.946
PM7_Global_Hardness_ev	4.473
PM7_Global_Softness_ev	0.22356360384529397
PM7_Chemical_Potential_ev	-5.843
PM7_Electronigativity_ev	5.843
PM7_Back_Donation_Energy_ev	-1.11825
PM7_Electrophilicity_ev	3.8163032640286163
OPENEYE_Name	methyl (2~{S})-2-amino-3-(4-nitrophenyl)propanoate
SMILES	c1cc(ccc1CC(C(=O)OC)N)[N+](=O)[O-]
Canonical_SMILES	COC(=O)[C@H](Cc1ccc(cc1)[N](=O)O)N
InChI	1/C10H12N2O4/c1-16-10(13)9(11)6-7-2-4-8(5-3-7)12(14)15/h2-5,9H,6,11H2,1H3
InChI_3D	1S/C10H13N2O4/c1-16-10(13)9(11)6-7-2-4-8(5-3-7)12(14)15/h2-5,9H,6,11H2,1H3,(H,14,15)/t9-/m0/s1
AuxInfo	1/0/N:8,1,2,3,4,9,5,6,10,7,11,12,14,13,15,16/E:(2,3)(4,5)(14,15)/CRV:12.5/rA:28cCCCCCCCCCCNN+O-OOOHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s5;s7s9;s10;s6;s12;d7;d12;s7s8;s1;s2;s3;s4;s8;s8;s8;s9;s9;s10;s11;s11;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-1,-2,0;-2.5,-2.866,0;0,-1,0;0,-2,0;0,-3,0;0,3.0104,0;-.866,3.5104,0;-1.5,-1.134,0;.866,3.5104,0;-1.5,-2.866,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.5,-3.366,0;-2.5,-2.366,0;-3,-2.866,0;.5,-1,0;-.5,-1,0;.5,-2,0;.433,-3.25,0;-.433,-3.25,0;
Duplicates	ChEBI48495_s0_p0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48495_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48495_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48495_s0_p0_t0.sdf