CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190093_p7 (2532268)

Formula C₁₁H₂₄NO₅

MW 250.31

InChIKey OSBGPDPUURWCPT-XOLDNLNSNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 41

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 41

Rotat_Bonds 10

Unbranched_Chain 5

Chiral_Centers 5

ONatoms 6

HB_Donor 6

HB_Acceptor 5

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP -1.72

logP -3.0717

PSA 117.76

MR 62.7834

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -114.90869

PM7_Total_Energy_ev -3332.67508

PM7_Electronic_Energy_ev -23828.35377

PM7_Dipole_Debye 3.51402

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.924

PM7_LUMO_Energy_ev -3.218

PM7_COSMO_Area_square_ang 269.47

PM7_COSMO_Volue_cubic_ang 311.02

PM7_Electron_Affinity_ev 3.218

PM7_Ionization_Energy_ev 13.924

PM7_Energy_Gap_ev 10.706

PM7_Global_Hardness_ev 5.353

PM7_Global_Softness_ev 0.18681113394358304

PM7_Chemical_Potential_ev -8.571

PM7_Electronigativity_ev 8.571

PM7_Back_Donation_Energy_ev -1.33825

PM7_Electrophilicity_ev 6.8617635905099945

OPENEYE_Name butyl-[(1~{S},2~{S},3~{R},4~{S},5~{S})-2,3,4,5-tetrahydroxy-5-(hydroxymethyl)cyclohexyl]ammonium

SMILES C1C(C(C(C(C1(CO)O)O)O)O)[NH2+]CCCC

Canonical_SMILES CCCC[NH2+][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/p+1/fC11H24NO5/h12H/q+1

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/p+1/t7-,8-,9+,10-,11-/m0/s1

AuxInfo 1/1/N:7,9,10,11,1,8,2,3,4,5,6,12,17,13,14,15,16/F:m/rA:41cCCCCCCCCCCCN+OOOOOHHHHHHHHHHHHHHHHHHHHHHHH/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;s12;/rC:-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;0,2.0104,0;-1.5431,-4.3094,0;-1.1275,3.3488,0;-2.4835,-3.9692,0;-2.1433,-3.0288,0;-1.8031,-2.0885,0;-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;-1.7132,-4.7796,0;-1.373,-3.8392,0;-1.0729,-4.4795,0;-1.5099,3.0266,0;-.7451,3.6709,0;-2.6536,-4.4394,0;-2.9536,-3.7991,0;-1.6731,-3.1989,0;-2.6134,-2.8587,0;-1.3329,-2.2586,0;-2.2732,-1.9184,0;-.9927,-1.3182,0;.9521,-1.8113,0;2.9122,.4164,0;1.9652,3.2297,0;.4742,3.2454,0;-2.264,4.0257,0;-1.933,-.978,0;

Duplicates CHEMBL5190093_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190093_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190093_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190093_p7.sdf

Formula	C₁₁H₂₄NO₅
MW	250.31
InChIKey	OSBGPDPUURWCPT-XOLDNLNSNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	41
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	41
Rotat_Bonds	10
Unbranched_Chain	5
Chiral_Centers	5
ONatoms	6
HB_Donor	6
HB_Acceptor	5
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	-1.72
logP	-3.0717
PSA	117.76
MR	62.7834
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-114.90869
PM7_Total_Energy_ev	-3332.67508
PM7_Electronic_Energy_ev	-23828.35377
PM7_Dipole_Debye	3.51402
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.924
PM7_LUMO_Energy_ev	-3.218
PM7_COSMO_Area_square_ang	269.47
PM7_COSMO_Volue_cubic_ang	311.02
PM7_Electron_Affinity_ev	3.218
PM7_Ionization_Energy_ev	13.924
PM7_Energy_Gap_ev	10.706
PM7_Global_Hardness_ev	5.353
PM7_Global_Softness_ev	0.18681113394358304
PM7_Chemical_Potential_ev	-8.571
PM7_Electronigativity_ev	8.571
PM7_Back_Donation_Energy_ev	-1.33825
PM7_Electrophilicity_ev	6.8617635905099945
OPENEYE_Name	butyl-[(1~{S},2~{S},3~{R},4~{S},5~{S})-2,3,4,5-tetrahydroxy-5-(hydroxymethyl)cyclohexyl]ammonium
SMILES	C1C(C(C(C(C1(CO)O)O)O)O)[NH2+]CCCC
Canonical_SMILES	CCCC[NH2+][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/p+1/fC11H24NO5/h12H/q+1
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/p+1/t7-,8-,9+,10-,11-/m0/s1
AuxInfo	1/1/N:7,9,10,11,1,8,2,3,4,5,6,12,17,13,14,15,16/F:m/rA:41cCCCCCCCCCCCN+OOOOOHHHHHHHHHHHHHHHHHHHHHHHH/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;s12;/rC:-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;0,2.0104,0;-1.5431,-4.3094,0;-1.1275,3.3488,0;-2.4835,-3.9692,0;-2.1433,-3.0288,0;-1.8031,-2.0885,0;-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;-1.7132,-4.7796,0;-1.373,-3.8392,0;-1.0729,-4.4795,0;-1.5099,3.0266,0;-.7451,3.6709,0;-2.6536,-4.4394,0;-2.9536,-3.7991,0;-1.6731,-3.1989,0;-2.6134,-2.8587,0;-1.3329,-2.2586,0;-2.2732,-1.9184,0;-.9927,-1.3182,0;.9521,-1.8113,0;2.9122,.4164,0;1.9652,3.2297,0;.4742,3.2454,0;-2.264,4.0257,0;-1.933,-.978,0;
Duplicates	CHEMBL5190093_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190093_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190093_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190093_p7.sdf