CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03739_t0 (4025)

Formula C₇H₁₁NO₆

MW 205.17

InChIKey WASIBXJFRXJWAR-WXRBYKJCNA-N

Entry_Date 2023-09-01

Net_Charge 0

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 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -2.04

logP -1.8521

PSA 130.58

MR 43.3587

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -230.18769

PM7_Total_Energy_ev -2965.63633

PM7_Electronic_Energy_ev -16539.04453

PM7_Dipole_Debye 4.22025

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.328

PM7_LUMO_Energy_ev -0.15

PM7_COSMO_Area_square_ang 204.6

PM7_COSMO_Volue_cubic_ang 218.77

PM7_Electron_Affinity_ev 0.15

PM7_Ionization_Energy_ev 10.328

PM7_Energy_Gap_ev 10.178

PM7_Global_Hardness_ev 5.089

PM7_Global_Softness_ev 0.19650225977598743

PM7_Chemical_Potential_ev -5.239

PM7_Electronigativity_ev 5.239

PM7_Back_Donation_Energy_ev -1.27225

PM7_Electrophilicity_ev 2.69671065042248

OPENEYE_Name (1~{S},3~{R},4~{R},5~{E})-1,3,4-trihydroxy-5-hydroxyimino-cyclohexanecarboxylic acid

SMILES C1(=NO)CC(CC(C1O)O)(C(=O)O)O

Canonical_SMILES O/N=C/1C[C@](O)(C[C@H]([C@@H]1O)O)C(=O)O

InChI 1/C7H11NO6/c9-4-2-7(13,6(11)12)1-3(8-14)5(4)10/h4-5,9-10,13-14H,1-2H2,(H,11,12)/f/h11H

InChI_3D 1S/C7H11NO6/c9-4-2-7(13,6(11)12)1-3(8-14)5(4)10/h4-5,9-10,13-14H,1-2H2,(H,11,12)/b8-3+/t4-,5-,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:3,4,1,6,5,2,7,8,12,11,10,9,13,14/rA:25cCCCCCCCNOOOOOOHHHHHHHHHHH/rB:;s1;;s1;s4s5;s2s3s4;w1;d2;s2;s5;s6;s7;s8;s3;s3;s4;s4;s5;s6;s10;s11;s12;s13;s14;/rC:-.8675,-.4975,0;-3.4578,.6979,0;-1.735,0,0;-.8675,1.5129,0;;0,1.0052,0;-1.735,1.0052,0;-.8675,-1.4975,0;-4.1021,1.4627,0;-3.798,-.2424,0;1.7237,.3022,0;.605,2.6473,0;-2.34,2.6473,0;-.0015,-1.9975,0;-1.9051,-.4702,0;-2.2275,.0863,0;-1.1896,1.8953,0;-.5454,1.8953,0;.1701,-.4702,0;.4922,.9174,0;-4.2902,-.3302,0;2.0447,-.0811,0;1.0977,2.7322,0;-2.8327,2.7322,0;-.0015,-2.4975,0;

Duplicates DB03739_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03739_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03739_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03739_t0.sdf

Formula	C₇H₁₁NO₆
MW	205.17
InChIKey	WASIBXJFRXJWAR-WXRBYKJCNA-N
Entry_Date	2023-09-01
Net_Charge	0
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	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-2.04
logP	-1.8521
PSA	130.58
MR	43.3587
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-230.18769
PM7_Total_Energy_ev	-2965.63633
PM7_Electronic_Energy_ev	-16539.04453
PM7_Dipole_Debye	4.22025
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.328
PM7_LUMO_Energy_ev	-0.15
PM7_COSMO_Area_square_ang	204.6
PM7_COSMO_Volue_cubic_ang	218.77
PM7_Electron_Affinity_ev	0.15
PM7_Ionization_Energy_ev	10.328
PM7_Energy_Gap_ev	10.178
PM7_Global_Hardness_ev	5.089
PM7_Global_Softness_ev	0.19650225977598743
PM7_Chemical_Potential_ev	-5.239
PM7_Electronigativity_ev	5.239
PM7_Back_Donation_Energy_ev	-1.27225
PM7_Electrophilicity_ev	2.69671065042248
OPENEYE_Name	(1~{S},3~{R},4~{R},5~{E})-1,3,4-trihydroxy-5-hydroxyimino-cyclohexanecarboxylic acid
SMILES	C1(=NO)CC(CC(C1O)O)(C(=O)O)O
Canonical_SMILES	O/N=C/1C[C@](O)(C[C@H]([C@@H]1O)O)C(=O)O
InChI	1/C7H11NO6/c9-4-2-7(13,6(11)12)1-3(8-14)5(4)10/h4-5,9-10,13-14H,1-2H2,(H,11,12)/f/h11H
InChI_3D	1S/C7H11NO6/c9-4-2-7(13,6(11)12)1-3(8-14)5(4)10/h4-5,9-10,13-14H,1-2H2,(H,11,12)/b8-3+/t4-,5-,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:3,4,1,6,5,2,7,8,12,11,10,9,13,14/rA:25cCCCCCCCNOOOOOOHHHHHHHHHHH/rB:;s1;;s1;s4s5;s2s3s4;w1;d2;s2;s5;s6;s7;s8;s3;s3;s4;s4;s5;s6;s10;s11;s12;s13;s14;/rC:-.8675,-.4975,0;-3.4578,.6979,0;-1.735,0,0;-.8675,1.5129,0;;0,1.0052,0;-1.735,1.0052,0;-.8675,-1.4975,0;-4.1021,1.4627,0;-3.798,-.2424,0;1.7237,.3022,0;.605,2.6473,0;-2.34,2.6473,0;-.0015,-1.9975,0;-1.9051,-.4702,0;-2.2275,.0863,0;-1.1896,1.8953,0;-.5454,1.8953,0;.1701,-.4702,0;.4922,.9174,0;-4.2902,-.3302,0;2.0447,-.0811,0;1.0977,2.7322,0;-2.8327,2.7322,0;-.0015,-2.4975,0;
Duplicates	DB03739_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03739_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03739_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03739_t0.sdf