CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI48496_s0_p0_t1 (14030)

Formula C₉H₁₀N₂O₄

MW 210.19

InChIKey GTVVZTAFGPQSPC-KZFATGLANA-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 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -1.5

logP 0.3556

PSA 110.76

MR 55.5809

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -46.55109

PM7_Total_Energy_ev -2790.2118

PM7_Electronic_Energy_ev -15105.46209

PM7_Dipole_Debye 11.2651

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.837

PM7_LUMO_Energy_ev -1.488

PM7_COSMO_Area_square_ang 225.4

PM7_COSMO_Volue_cubic_ang 236.27

PM7_Electron_Affinity_ev 1.488

PM7_Ionization_Energy_ev 9.837

PM7_Energy_Gap_ev 8.349

PM7_Global_Hardness_ev 4.1745

PM7_Global_Softness_ev 0.23954964666427117

PM7_Chemical_Potential_ev -5.6625

PM7_Electronigativity_ev 5.6625

PM7_Back_Donation_Energy_ev -1.043625

PM7_Electrophilicity_ev 3.840448706431908

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

SMILES c1cc(ccc1CC(C(=O)[O-])[NH3+])N(=O)=O

Canonical_SMILES OC(=O)[C@H](Cc1ccc(cc1)N(=O)=O)[NH3+]

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/h10H

InChI_3D 1S/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)/p+1/t8-/m0/s1

AuxInfo 1/1/N:1,2,3,4,8,5,6,9,7,11,10,12,13,14,15/E:(1,2)(3,4)(12,13)(14,15)/F:m/E:m/CRV:11.5/rA:25cCCCCCCCCCNN+O-OOOHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;s7s8;s6;s9;s7;d7;d10;d10;s1;s2;s3;s4;s8;s8;s9;s11;s11;s11;/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;0,3.0104,0;-1,-2,0;1.5,-1.134,0;1.5,-2.866,0;-.866,3.5104,0;.866,3.5104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-1,0;-.5,-1,0;0,-2.5,0;-1,-2.5,0;-1,-1.5,0;-1.5,-2,0;

Duplicates ChEBI48496_s0_p0_t1;ChEBI48496_s0_p7_t0;ChEBI48496_s0_p7_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48496_s0_p0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48496_s0_p0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48496_s0_p0_t1.sdf

Formula	C₉H₁₀N₂O₄
MW	210.19
InChIKey	GTVVZTAFGPQSPC-KZFATGLANA-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	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-1.5
logP	0.3556
PSA	110.76
MR	55.5809
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-46.55109
PM7_Total_Energy_ev	-2790.2118
PM7_Electronic_Energy_ev	-15105.46209
PM7_Dipole_Debye	11.2651
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.837
PM7_LUMO_Energy_ev	-1.488
PM7_COSMO_Area_square_ang	225.4
PM7_COSMO_Volue_cubic_ang	236.27
PM7_Electron_Affinity_ev	1.488
PM7_Ionization_Energy_ev	9.837
PM7_Energy_Gap_ev	8.349
PM7_Global_Hardness_ev	4.1745
PM7_Global_Softness_ev	0.23954964666427117
PM7_Chemical_Potential_ev	-5.6625
PM7_Electronigativity_ev	5.6625
PM7_Back_Donation_Energy_ev	-1.043625
PM7_Electrophilicity_ev	3.840448706431908
OPENEYE_Name	(2~{S})-2-azaniumyl-3-(4-nitrophenyl)propanoate
SMILES	c1cc(ccc1CC(C(=O)[O-])[NH3+])N(=O)=O
Canonical_SMILES	OC(=O)[C@H](Cc1ccc(cc1)N(=O)=O)[NH3+]
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/h10H
InChI_3D	1S/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)/p+1/t8-/m0/s1
AuxInfo	1/1/N:1,2,3,4,8,5,6,9,7,11,10,12,13,14,15/E:(1,2)(3,4)(12,13)(14,15)/F:m/E:m/CRV:11.5/rA:25cCCCCCCCCCNN+O-OOOHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;s7s8;s6;s9;s7;d7;d10;d10;s1;s2;s3;s4;s8;s8;s9;s11;s11;s11;/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;0,3.0104,0;-1,-2,0;1.5,-1.134,0;1.5,-2.866,0;-.866,3.5104,0;.866,3.5104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-1,0;-.5,-1,0;0,-2.5,0;-1,-2.5,0;-1,-1.5,0;-1.5,-2,0;
Duplicates	ChEBI48496_s0_p0_t1;ChEBI48496_s0_p7_t0;ChEBI48496_s0_p7_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48496_s0_p0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48496_s0_p0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48496_s0_p0_t1.sdf