CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07484_t0 (6932)

Formula C₁₂H₁₅NO₆

MW 269.25

InChIKey CGGNZMVODZPHHK-YHMJCDSINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 19

Number_Rings 1

Number_Bonds 35

Rotat_Bonds 9

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 7

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -1.15

logP 0.6922

PSA 127.42

MR 66.1009

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -184.26839

PM7_Total_Energy_ev -3632.43815

PM7_Electronic_Energy_ev -23546.7538

PM7_Dipole_Debye 4.88157

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.959

PM7_LUMO_Energy_ev -0.539

PM7_COSMO_Area_square_ang 273.51

PM7_COSMO_Volue_cubic_ang 312.85

PM7_Electron_Affinity_ev 0.539

PM7_Ionization_Energy_ev 9.959

PM7_Energy_Gap_ev 9.42

PM7_Global_Hardness_ev 4.71

PM7_Global_Softness_ev 0.21231422505307856

PM7_Chemical_Potential_ev -5.249

PM7_Electronigativity_ev 5.249

PM7_Back_Donation_Energy_ev -1.1775

PM7_Electrophilicity_ev 2.924840870488323

OPENEYE_Name (2~{R})-2-benzyl-4,4-dihydroxy-5-nitro-pentanoic acid

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

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

InChI 1/C12H15NO6/c14-11(15)10(6-9-4-2-1-3-5-9)7-12(16,17)8-13(18)19/h1-5,10,16-17H,6-8H2,(H,14,15)/f/h14H

InChI_3D 1S/C12H16NO6/c14-11(15)10(6-9-4-2-1-3-5-9)7-12(16,17)8-13(18)19/h1-5,10,16-17H,6-8H2,(H,14,15)(H,18,19)/t10-/m1/s1

AuxInfo 1/1/N:1,2,3,4,5,8,9,10,6,11,7,12,13,15,17,18,19,14,16/E:(2,3)(4,5)(14,15)(16,17)(18,19)/F:1,2,3,4,5,8,9,10,6,11,7,12,13,17,15,18,19,14,16/E:(2,3)(4,5)(16,17)(18,19)/CRV:13.5/rA:34cCCCCCCCCCCCCN+O-OOOOOHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6;;;s7s8s9;s9s10;s10;s13;d7;d13;s7;s12;s12;s1;s2;s3;s4;s5;s8;s8;s9;s9;s10;s10;s11;s17;s18;s19;/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;0,7.0104,0;0,4.0104,0;0,6.0104,0;0,8.0104,0;-.866,8.5104,0;1.5,3.1444,0;.866,8.5104,0;1.5,4.8764,0;-1,6.0104,0;1,6.0104,0;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;-.5,7.0104,0;.5,7.0104,0;-.5,4.0104,0;2,4.8764,0;-1.25,5.5774,0;1.25,6.4434,0;

Duplicates DB07484_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07484_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07484_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07484_t0.sdf

Formula	C₁₂H₁₅NO₆
MW	269.25
InChIKey	CGGNZMVODZPHHK-YHMJCDSINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	19
Number_Rings	1
Number_Bonds	35
Rotat_Bonds	9
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	7
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-1.15
logP	0.6922
PSA	127.42
MR	66.1009
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-184.26839
PM7_Total_Energy_ev	-3632.43815
PM7_Electronic_Energy_ev	-23546.7538
PM7_Dipole_Debye	4.88157
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.959
PM7_LUMO_Energy_ev	-0.539
PM7_COSMO_Area_square_ang	273.51
PM7_COSMO_Volue_cubic_ang	312.85
PM7_Electron_Affinity_ev	0.539
PM7_Ionization_Energy_ev	9.959
PM7_Energy_Gap_ev	9.42
PM7_Global_Hardness_ev	4.71
PM7_Global_Softness_ev	0.21231422505307856
PM7_Chemical_Potential_ev	-5.249
PM7_Electronigativity_ev	5.249
PM7_Back_Donation_Energy_ev	-1.1775
PM7_Electrophilicity_ev	2.924840870488323
OPENEYE_Name	(2~{R})-2-benzyl-4,4-dihydroxy-5-nitro-pentanoic acid
SMILES	c1ccc(cc1)CC(C(=O)O)CC(C[N+](=O)[O-])(O)O
Canonical_SMILES	O[N](=O)CC(C[C@H](C(=O)O)Cc1ccccc1)(O)O
InChI	1/C12H15NO6/c14-11(15)10(6-9-4-2-1-3-5-9)7-12(16,17)8-13(18)19/h1-5,10,16-17H,6-8H2,(H,14,15)/f/h14H
InChI_3D	1S/C12H16NO6/c14-11(15)10(6-9-4-2-1-3-5-9)7-12(16,17)8-13(18)19/h1-5,10,16-17H,6-8H2,(H,14,15)(H,18,19)/t10-/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,8,9,10,6,11,7,12,13,15,17,18,19,14,16/E:(2,3)(4,5)(14,15)(16,17)(18,19)/F:1,2,3,4,5,8,9,10,6,11,7,12,13,17,15,18,19,14,16/E:(2,3)(4,5)(16,17)(18,19)/CRV:13.5/rA:34cCCCCCCCCCCCCN+O-OOOOOHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6;;;s7s8s9;s9s10;s10;s13;d7;d13;s7;s12;s12;s1;s2;s3;s4;s5;s8;s8;s9;s9;s10;s10;s11;s17;s18;s19;/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;0,7.0104,0;0,4.0104,0;0,6.0104,0;0,8.0104,0;-.866,8.5104,0;1.5,3.1444,0;.866,8.5104,0;1.5,4.8764,0;-1,6.0104,0;1,6.0104,0;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;-.5,7.0104,0;.5,7.0104,0;-.5,4.0104,0;2,4.8764,0;-1.25,5.5774,0;1.25,6.4434,0;
Duplicates	DB07484_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07484_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07484_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07484_t0.sdf