CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06924_t0 (6252)

Formula C₁₀H₁₁NO₄

MW 209.2

InChIKey GCXOTBPCUQHSAO-XWKXFZRBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 27

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -3.08

logP 1.6212

PSA 86.96

MR 54.1253

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -81.56695

PM7_Total_Energy_ev -2741.60434

PM7_Electronic_Energy_ev -15530.97077

PM7_Dipole_Debye 3.8409

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.964

PM7_LUMO_Energy_ev -0.466

PM7_COSMO_Area_square_ang 228.71

PM7_COSMO_Volue_cubic_ang 248.12

PM7_Electron_Affinity_ev 0.466

PM7_Ionization_Energy_ev 9.964

PM7_Energy_Gap_ev 9.498

PM7_Global_Hardness_ev 4.749

PM7_Global_Softness_ev 0.2105706464518846

PM7_Chemical_Potential_ev -5.215

PM7_Electronigativity_ev 5.215

PM7_Back_Donation_Energy_ev -1.18725

PM7_Electrophilicity_ev 2.8633633396504528

OPENEYE_Name (2~{R})-2-benzyl-3-nitro-propanoic acid

SMILES c1ccc(cc1)CC(C(=O)O)C[N+](=O)[O-]

Canonical_SMILES OC(=O)[C@@H](C[N](=O)O)Cc1ccccc1

InChI 1/C10H11NO4/c12-10(13)9(7-11(14)15)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,13)/f/h12H

InChI_3D 1S/C10H12NO4/c12-10(13)9(7-11(14)15)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,13)(H,14,15)/t9-/m1/s1

AuxInfo 1/1/N:1,2,3,4,5,8,9,6,10,7,11,13,15,12,14/E:(2,3)(4,5)(12,13)(14,15)/F:1,2,3,4,5,8,9,6,10,7,11,15,13,12,14/E:(2,3)(4,5)(14,15)/CRV:11.5/rA:26cCCCCCCCCCCN+O-OOOHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6;;s7s8s9;s9;s11;d7;d11;s7;s1;s2;s3;s4;s5;s8;s8;s9;s9;s10;s15;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1,4.0104,0;0,3.0104,0;0,5.0104,0;0,4.0104,0;0,6.0104,0;-.866,6.5104,0;1.5,3.1444,0;.866,6.5104,0;1.5,4.8764,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,3.0104,0;.5,3.0104,0;-.5,5.0104,0;.5,5.0104,0;-.5,4.0104,0;2,4.8764,0;

Duplicates DB06924_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06924_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06924_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06924_t0.sdf

Formula	C₁₀H₁₁NO₄
MW	209.2
InChIKey	GCXOTBPCUQHSAO-XWKXFZRBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	27
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-3.08
logP	1.6212
PSA	86.96
MR	54.1253
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-81.56695
PM7_Total_Energy_ev	-2741.60434
PM7_Electronic_Energy_ev	-15530.97077
PM7_Dipole_Debye	3.8409
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.964
PM7_LUMO_Energy_ev	-0.466
PM7_COSMO_Area_square_ang	228.71
PM7_COSMO_Volue_cubic_ang	248.12
PM7_Electron_Affinity_ev	0.466
PM7_Ionization_Energy_ev	9.964
PM7_Energy_Gap_ev	9.498
PM7_Global_Hardness_ev	4.749
PM7_Global_Softness_ev	0.2105706464518846
PM7_Chemical_Potential_ev	-5.215
PM7_Electronigativity_ev	5.215
PM7_Back_Donation_Energy_ev	-1.18725
PM7_Electrophilicity_ev	2.8633633396504528
OPENEYE_Name	(2~{R})-2-benzyl-3-nitro-propanoic acid
SMILES	c1ccc(cc1)CC(C(=O)O)C[N+](=O)[O-]
Canonical_SMILES	OC(=O)[C@@H](C[N](=O)O)Cc1ccccc1
InChI	1/C10H11NO4/c12-10(13)9(7-11(14)15)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,13)/f/h12H
InChI_3D	1S/C10H12NO4/c12-10(13)9(7-11(14)15)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,13)(H,14,15)/t9-/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,8,9,6,10,7,11,13,15,12,14/E:(2,3)(4,5)(12,13)(14,15)/F:1,2,3,4,5,8,9,6,10,7,11,15,13,12,14/E:(2,3)(4,5)(14,15)/CRV:11.5/rA:26cCCCCCCCCCCN+O-OOOHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6;;s7s8s9;s9;s11;d7;d11;s7;s1;s2;s3;s4;s5;s8;s8;s9;s9;s10;s15;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1,4.0104,0;0,3.0104,0;0,5.0104,0;0,4.0104,0;0,6.0104,0;-.866,6.5104,0;1.5,3.1444,0;.866,6.5104,0;1.5,4.8764,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,3.0104,0;.5,3.0104,0;-.5,5.0104,0;.5,5.0104,0;-.5,4.0104,0;2,4.8764,0;
Duplicates	DB06924_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06924_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06924_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06924_t0.sdf