CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03739_t1 (4026)

Formula C₇H₉NO₆

MW 203.15

InChIKey KZKWTOREVJRLBJ-OFNGJPHZNA-M

Entry_Date 2023-09-01

Net_Charge -2

Number_Atoms 25

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 25

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 7

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -3.58

logP -1.7358

PSA 127.09

MR 41.5136

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -180.45005

PM7_Total_Energy_ev -2936.9114

PM7_Electronic_Energy_ev -15787.13813

PM7_Dipole_Debye 9.71998

PM7_Point_Group C1

PM7_HOMO_Energy_ev 1.526

PM7_LUMO_Energy_ev 6.863

PM7_COSMO_Area_square_ang 200

PM7_COSMO_Volue_cubic_ang 216.22

PM7_Electron_Affinity_ev -6.863

PM7_Ionization_Energy_ev -1.526

PM7_Energy_Gap_ev 5.337

PM7_Global_Hardness_ev 2.6685

PM7_Global_Softness_ev 0.37474236462432076

PM7_Chemical_Potential_ev 4.1945

PM7_Electronigativity_ev -4.1945

PM7_Back_Donation_Energy_ev -0.667125

PM7_Electrophilicity_ev 3.2965767753419524

OPENEYE_Name (1~{S},3~{R},5~{R})-1,3-dihydroxy-5-(oxidoamino)-4-oxo-cyclohexanecarboxylate

SMILES C1(CC(CC(C1=O)O)(C(=O)[O-])O)N[O-]

Canonical_SMILES ON[C@@H]1C[C@](O)(C[C@H](C1=O)O)C(=O)O

InChI 1/C7H10NO6/c9-4-2-7(13,6(11)12)1-3(8-14)5(4)10/h3-4,8-9,13H,1-2H2,(H,11,12)/q-1/p-1/fC7H9NO6/q-2

InChI_3D 1S/C7H11NO6/c9-4-2-7(13,6(11)12)1-3(8-14)5(4)10/h3-4,8-9,13-14H,1-2H2,(H,11,12)/t3-,4-,7+/m1/s1

AuxInfo 1/1/N:3,4,1,6,5,2,7,8,12,11,9,10,13,14/E:(11,12)/F:m/E:m/CRV:14-1/rA:23cCCCCCCCNOO-OOOO-HHHHHHHHH/rB:;s1;;s1;s4s5;s2s3s4;s1;d2;s2;d5;s6;s7;s8;s1;s3;s3;s4;s4;s6;s8;s12;s13;/rC:-.8675,.4975,0;-1.1275,3.3488,0;-.8675,1.5027,0;.8675,1.5027,0;;.8675,.4975,0;0,2.0104,0;-1.4629,-1.1481,0;-.7873,4.2891,0;-2.112,3.1732,0;0,-1,0;2.5912,.7997,0;1.1275,3.3488,0;-2.4473,-1.3237,0;-1.36,.5838,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;1.0376,.0273,0;-1.1407,-1.5305,0;2.9122,.4164,0;.9574,3.8189,0;

Duplicates DB03739_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03739_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03739_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03739_t1.sdf

Formula	C₇H₉NO₆
MW	203.15
InChIKey	KZKWTOREVJRLBJ-OFNGJPHZNA-M
Entry_Date	2023-09-01
Net_Charge	-2
Number_Atoms	25
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	25
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	7
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-3.58
logP	-1.7358
PSA	127.09
MR	41.5136
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-180.45005
PM7_Total_Energy_ev	-2936.9114
PM7_Electronic_Energy_ev	-15787.13813
PM7_Dipole_Debye	9.71998
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	1.526
PM7_LUMO_Energy_ev	6.863
PM7_COSMO_Area_square_ang	200
PM7_COSMO_Volue_cubic_ang	216.22
PM7_Electron_Affinity_ev	-6.863
PM7_Ionization_Energy_ev	-1.526
PM7_Energy_Gap_ev	5.337
PM7_Global_Hardness_ev	2.6685
PM7_Global_Softness_ev	0.37474236462432076
PM7_Chemical_Potential_ev	4.1945
PM7_Electronigativity_ev	-4.1945
PM7_Back_Donation_Energy_ev	-0.667125
PM7_Electrophilicity_ev	3.2965767753419524
OPENEYE_Name	(1~{S},3~{R},5~{R})-1,3-dihydroxy-5-(oxidoamino)-4-oxo-cyclohexanecarboxylate
SMILES	C1(CC(CC(C1=O)O)(C(=O)[O-])O)N[O-]
Canonical_SMILES	ON[C@@H]1C[C@](O)(C[C@H](C1=O)O)C(=O)O
InChI	1/C7H10NO6/c9-4-2-7(13,6(11)12)1-3(8-14)5(4)10/h3-4,8-9,13H,1-2H2,(H,11,12)/q-1/p-1/fC7H9NO6/q-2
InChI_3D	1S/C7H11NO6/c9-4-2-7(13,6(11)12)1-3(8-14)5(4)10/h3-4,8-9,13-14H,1-2H2,(H,11,12)/t3-,4-,7+/m1/s1
AuxInfo	1/1/N:3,4,1,6,5,2,7,8,12,11,9,10,13,14/E:(11,12)/F:m/E:m/CRV:14-1/rA:23cCCCCCCCNOO-OOOO-HHHHHHHHH/rB:;s1;;s1;s4s5;s2s3s4;s1;d2;s2;d5;s6;s7;s8;s1;s3;s3;s4;s4;s6;s8;s12;s13;/rC:-.8675,.4975,0;-1.1275,3.3488,0;-.8675,1.5027,0;.8675,1.5027,0;;.8675,.4975,0;0,2.0104,0;-1.4629,-1.1481,0;-.7873,4.2891,0;-2.112,3.1732,0;0,-1,0;2.5912,.7997,0;1.1275,3.3488,0;-2.4473,-1.3237,0;-1.36,.5838,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;1.0376,.0273,0;-1.1407,-1.5305,0;2.9122,.4164,0;.9574,3.8189,0;
Duplicates	DB03739_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03739_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03739_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03739_t1.sdf