CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190093_p0 (2532267)

Formula C₁₁H₂₃NO₅

MW 249.31

InChIKey OSBGPDPUURWCPT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 40

Rotat_Bonds 10

Unbranched_Chain 5

Chiral_Centers 5

ONatoms 6

HB_Donor 6

HB_Acceptor 5

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP -1.72

logP -1.6546

PSA 113.18

MR 61.5257

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -234.06943

PM7_Total_Energy_ev -3324.61527

PM7_Electronic_Energy_ev -23230.19615

PM7_Dipole_Debye 4.92333

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.868

PM7_LUMO_Energy_ev 1.828

PM7_COSMO_Area_square_ang 269.84

PM7_COSMO_Volue_cubic_ang 311.6

PM7_Electron_Affinity_ev -1.828

PM7_Ionization_Energy_ev 8.868

PM7_Energy_Gap_ev 10.696

PM7_Global_Hardness_ev 5.348

PM7_Global_Softness_ev 0.1869857890800299

PM7_Chemical_Potential_ev -3.52

PM7_Electronigativity_ev 3.52

PM7_Back_Donation_Energy_ev -1.337

PM7_Electrophilicity_ev 1.1584143605086012

OPENEYE_Name (1~{S},2~{S},3~{R},4~{S},5~{S})-5-(butylamino)-1-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol

SMILES C1C(C(C(C(C1(CO)O)O)O)O)NCCCC

Canonical_SMILES CCCCN[C@H]1C[C@](O)(CO)[C@H]([C@@H]([C@H]1O)O)O

InChI 1/C11H23NO5/c1-2-3-4-12-7-5-11(17,6-13)10(16)9(15)8(7)14/h7-10,12-17H,2-6H2,1H3

InChI_3D 1S/C11H23NO5/c1-2-3-4-12-7-5-11(17,6-13)10(16)9(15)8(7)14/h7-10,12-17H,2-6H2,1H3/t7-,8-,9+,10-,11-/m0/s1

AuxInfo 1/0/N:7,9,10,11,1,8,2,3,4,5,6,12,17,13,14,15,16/rA:40cCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s1s5;;s6;s7;s9;s10;s2s11;s3;s4;s5;s6;s8;s1;s1;s2;s3;s4;s5;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;/rC:-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;0,2.0104,0;-5.4007,-1.8503,0;-1.1275,3.3488,0;-4.4163,-1.6748,0;-3.4318,-1.4992,0;-2.4473,-1.3237,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;2.5912,.7997,0;1.4725,3.1448,0;.6443,2.7752,0;-1.7718,4.1135,0;-1.3597,1.4149,0;-1.0404,1.9719,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;-5.4885,-1.3581,0;-5.313,-2.3426,0;-5.893,-1.9381,0;-1.5099,3.0266,0;-.7451,3.6709,0;-4.3285,-2.167,0;-4.504,-1.1825,0;-3.344,-1.9915,0;-3.5196,-1.007,0;-2.3595,-1.8159,0;-2.5351,-.8314,0;-1.1407,-1.5305,0;.9521,-1.8113,0;2.9122,.4164,0;1.9652,3.2297,0;.4742,3.2454,0;-2.264,4.0257,0;

Duplicates CHEMBL5190093_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190093_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190093_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190093_p0.sdf

Formula	C₁₁H₂₃NO₅
MW	249.31
InChIKey	OSBGPDPUURWCPT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	40
Rotat_Bonds	10
Unbranched_Chain	5
Chiral_Centers	5
ONatoms	6
HB_Donor	6
HB_Acceptor	5
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	-1.72
logP	-1.6546
PSA	113.18
MR	61.5257
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-234.06943
PM7_Total_Energy_ev	-3324.61527
PM7_Electronic_Energy_ev	-23230.19615
PM7_Dipole_Debye	4.92333
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.868
PM7_LUMO_Energy_ev	1.828
PM7_COSMO_Area_square_ang	269.84
PM7_COSMO_Volue_cubic_ang	311.6
PM7_Electron_Affinity_ev	-1.828
PM7_Ionization_Energy_ev	8.868
PM7_Energy_Gap_ev	10.696
PM7_Global_Hardness_ev	5.348
PM7_Global_Softness_ev	0.1869857890800299
PM7_Chemical_Potential_ev	-3.52
PM7_Electronigativity_ev	3.52
PM7_Back_Donation_Energy_ev	-1.337
PM7_Electrophilicity_ev	1.1584143605086012
OPENEYE_Name	(1~{S},2~{S},3~{R},4~{S},5~{S})-5-(butylamino)-1-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol
SMILES	C1C(C(C(C(C1(CO)O)O)O)O)NCCCC
Canonical_SMILES	CCCCN[C@H]1C[C@](O)(CO)[C@H]([C@@H]([C@H]1O)O)O
InChI	1/C11H23NO5/c1-2-3-4-12-7-5-11(17,6-13)10(16)9(15)8(7)14/h7-10,12-17H,2-6H2,1H3
InChI_3D	1S/C11H23NO5/c1-2-3-4-12-7-5-11(17,6-13)10(16)9(15)8(7)14/h7-10,12-17H,2-6H2,1H3/t7-,8-,9+,10-,11-/m0/s1
AuxInfo	1/0/N:7,9,10,11,1,8,2,3,4,5,6,12,17,13,14,15,16/rA:40cCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s1s5;;s6;s7;s9;s10;s2s11;s3;s4;s5;s6;s8;s1;s1;s2;s3;s4;s5;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;/rC:-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;0,2.0104,0;-5.4007,-1.8503,0;-1.1275,3.3488,0;-4.4163,-1.6748,0;-3.4318,-1.4992,0;-2.4473,-1.3237,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;2.5912,.7997,0;1.4725,3.1448,0;.6443,2.7752,0;-1.7718,4.1135,0;-1.3597,1.4149,0;-1.0404,1.9719,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;-5.4885,-1.3581,0;-5.313,-2.3426,0;-5.893,-1.9381,0;-1.5099,3.0266,0;-.7451,3.6709,0;-4.3285,-2.167,0;-4.504,-1.1825,0;-3.344,-1.9915,0;-3.5196,-1.007,0;-2.3595,-1.8159,0;-2.5351,-.8314,0;-1.1407,-1.5305,0;.9521,-1.8113,0;2.9122,.4164,0;1.9652,3.2297,0;.4742,3.2454,0;-2.264,4.0257,0;
Duplicates	CHEMBL5190093_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190093_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190093_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190093_p0.sdf