CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186186_p7 (2528014)

Formula C₁₇H₃₆NO₆

MW 350.47

InChIKey OJZIBLPPMMRULX-PHUFKJASNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 60

Number_Heavy_Atoms 24

Number_Rings 1

Number_Bonds 60

Rotat_Bonds 17

Unbranched_Chain 12

Chiral_Centers 5

ONatoms 7

HB_Donor 6

HB_Acceptor 5

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 0.09

logP -1.4947

PSA 126.99

MR 92.7104

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -172.0256

PM7_Total_Energy_ev -4527.14219

PM7_Electronic_Energy_ev -35207.66419

PM7_Dipole_Debye 16.27519

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.048

PM7_LUMO_Energy_ev -3.224

PM7_COSMO_Area_square_ang 409.68

PM7_COSMO_Volue_cubic_ang 456.88

PM7_Electron_Affinity_ev 3.224

PM7_Ionization_Energy_ev 11.048

PM7_Energy_Gap_ev 7.824

PM7_Global_Hardness_ev 3.912

PM7_Global_Softness_ev 0.2556237218813906

PM7_Chemical_Potential_ev -7.136

PM7_Electronigativity_ev 7.136

PM7_Back_Donation_Energy_ev -0.978

PM7_Electrophilicity_ev 6.508498977505113

OPENEYE_Name 9-methoxynonyl-[(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+]CCCCCCCCCOC

Canonical_SMILES COCCCCCCCCC[NH2+][C@H]1C[C@](O)(CO)[C@H]([C@@H]([C@H]1O)O)O

InChI 1/C17H35NO6/c1-24-10-8-6-4-2-3-5-7-9-18-13-11-17(23,12-19)16(22)15(21)14(13)20/h13-16,18-23H,2-12H2,1H3/p+1/fC17H36NO6/h18H/q+1

InChI_3D 1S/C17H35NO6/c1-24-10-8-6-4-2-3-5-7-9-18-13-11-17(23,12-19)16(22)15(21)14(13)20/h13-16,18-23H,2-12H2,1H3/p+1/t13-,14-,15+,16-,17-/m0/s1

AuxInfo 1/1/N:7,9,10,11,12,13,14,15,16,17,1,8,2,3,4,5,6,18,23,19,20,21,22,24/F:m/rA:60cCCCCCCCCCCCCCCCCCN+OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s1s5;;s6;;s9;s9;s10;s11;s12;s13;s14;s15;s2s16;s3;s4;s5;s6;s8;s7s17;s1;s1;s2;s3;s4;s5;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s22;s23;s18;/rC:-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;0,2.0104,0;-13.4259,2.6994,0;-1.1275,3.3488,0;-7.5161,1.6632,0;-6.5311,1.4905,0;-8.5011,1.8359,0;-5.5461,1.3178,0;-9.486,2.0086,0;-4.5612,1.1451,0;-10.471,2.1813,0;-3.5762,.9724,0;-11.456,2.354,0;-2.5912,.7997,0;1.1236,-1.3417,0;2.5912,.7997,0;1.4725,3.1448,0;.6443,2.7752,0;-1.7718,4.1135,0;-12.441,2.5267,0;-1.3597,1.4149,0;-1.0404,1.9719,0;-1.0376,.0273,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;-13.5123,2.2069,0;-13.3396,3.1919,0;-13.9184,2.7857,0;-1.5099,3.0266,0;-.7451,3.6709,0;-7.6024,1.1707,0;-7.4297,2.1557,0;-6.4448,1.983,0;-6.6175,.998,0;-8.5874,1.3434,0;-8.4147,2.3284,0;-5.4598,1.8103,0;-5.6325,.8253,0;-9.5724,1.5161,0;-9.3997,2.5011,0;-4.4748,1.6376,0;-4.6475,.6526,0;-10.5574,1.6888,0;-10.3847,2.6738,0;-3.4898,1.4649,0;-3.6625,.4799,0;-11.5423,1.8615,0;-11.3696,2.8465,0;-2.6776,.3072,0;.9521,-1.8113,0;2.9122,.4164,0;1.9652,3.2297,0;.4742,3.2454,0;-2.264,4.0257,0;-2.5049,1.2922,0;

Duplicates CHEMBL5186186_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186186_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186186_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186186_p7.sdf

Formula	C₁₇H₃₆NO₆
MW	350.47
InChIKey	OJZIBLPPMMRULX-PHUFKJASNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	60
Number_Heavy_Atoms	24
Number_Rings	1
Number_Bonds	60
Rotat_Bonds	17
Unbranched_Chain	12
Chiral_Centers	5
ONatoms	7
HB_Donor	6
HB_Acceptor	5
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	0.09
logP	-1.4947
PSA	126.99
MR	92.7104
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-172.0256
PM7_Total_Energy_ev	-4527.14219
PM7_Electronic_Energy_ev	-35207.66419
PM7_Dipole_Debye	16.27519
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.048
PM7_LUMO_Energy_ev	-3.224
PM7_COSMO_Area_square_ang	409.68
PM7_COSMO_Volue_cubic_ang	456.88
PM7_Electron_Affinity_ev	3.224
PM7_Ionization_Energy_ev	11.048
PM7_Energy_Gap_ev	7.824
PM7_Global_Hardness_ev	3.912
PM7_Global_Softness_ev	0.2556237218813906
PM7_Chemical_Potential_ev	-7.136
PM7_Electronigativity_ev	7.136
PM7_Back_Donation_Energy_ev	-0.978
PM7_Electrophilicity_ev	6.508498977505113
OPENEYE_Name	9-methoxynonyl-[(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+]CCCCCCCCCOC
Canonical_SMILES	COCCCCCCCCC[NH2+][C@H]1C[C@](O)(CO)[C@H]([C@@H]([C@H]1O)O)O
InChI	1/C17H35NO6/c1-24-10-8-6-4-2-3-5-7-9-18-13-11-17(23,12-19)16(22)15(21)14(13)20/h13-16,18-23H,2-12H2,1H3/p+1/fC17H36NO6/h18H/q+1
InChI_3D	1S/C17H35NO6/c1-24-10-8-6-4-2-3-5-7-9-18-13-11-17(23,12-19)16(22)15(21)14(13)20/h13-16,18-23H,2-12H2,1H3/p+1/t13-,14-,15+,16-,17-/m0/s1
AuxInfo	1/1/N:7,9,10,11,12,13,14,15,16,17,1,8,2,3,4,5,6,18,23,19,20,21,22,24/F:m/rA:60cCCCCCCCCCCCCCCCCCN+OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s1s5;;s6;;s9;s9;s10;s11;s12;s13;s14;s15;s2s16;s3;s4;s5;s6;s8;s7s17;s1;s1;s2;s3;s4;s5;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s22;s23;s18;/rC:-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;0,2.0104,0;-13.4259,2.6994,0;-1.1275,3.3488,0;-7.5161,1.6632,0;-6.5311,1.4905,0;-8.5011,1.8359,0;-5.5461,1.3178,0;-9.486,2.0086,0;-4.5612,1.1451,0;-10.471,2.1813,0;-3.5762,.9724,0;-11.456,2.354,0;-2.5912,.7997,0;1.1236,-1.3417,0;2.5912,.7997,0;1.4725,3.1448,0;.6443,2.7752,0;-1.7718,4.1135,0;-12.441,2.5267,0;-1.3597,1.4149,0;-1.0404,1.9719,0;-1.0376,.0273,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;-13.5123,2.2069,0;-13.3396,3.1919,0;-13.9184,2.7857,0;-1.5099,3.0266,0;-.7451,3.6709,0;-7.6024,1.1707,0;-7.4297,2.1557,0;-6.4448,1.983,0;-6.6175,.998,0;-8.5874,1.3434,0;-8.4147,2.3284,0;-5.4598,1.8103,0;-5.6325,.8253,0;-9.5724,1.5161,0;-9.3997,2.5011,0;-4.4748,1.6376,0;-4.6475,.6526,0;-10.5574,1.6888,0;-10.3847,2.6738,0;-3.4898,1.4649,0;-3.6625,.4799,0;-11.5423,1.8615,0;-11.3696,2.8465,0;-2.6776,.3072,0;.9521,-1.8113,0;2.9122,.4164,0;1.9652,3.2297,0;.4742,3.2454,0;-2.264,4.0257,0;-2.5049,1.2922,0;
Duplicates	CHEMBL5186186_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186186_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186186_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186186_p7.sdf