CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188824_p7 (103108)

Formula C₂₈H₄₄NO₅

MW 474.66

InChIKey STSLNURRVKPSHZ-JQJIGENXNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 78

Number_Heavy_Atoms 34

Number_Rings 2

Number_Bonds 79

Rotat_Bonds 17

Unbranched_Chain 10

Chiral_Centers 3

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 6.71

logP 6.4993

PSA 89.44

MR 143.431

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -101.8204

PM7_Total_Energy_ev -5691.09853

PM7_Electronic_Energy_ev -54875.00884

PM7_Dipole_Debye 8.50655

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.553

PM7_LUMO_Energy_ev -2.848

PM7_COSMO_Area_square_ang 517.61

PM7_COSMO_Volue_cubic_ang 637.87

PM7_Electron_Affinity_ev 2.848

PM7_Ionization_Energy_ev 10.553

PM7_Energy_Gap_ev 7.705

PM7_Global_Hardness_ev 3.8525

PM7_Global_Softness_ev 0.25957170668397145

PM7_Chemical_Potential_ev -6.7005

PM7_Electronigativity_ev 6.7005

PM7_Back_Donation_Energy_ev -0.963125

PM7_Electrophilicity_ev 5.826956554185593

OPENEYE_Name [(2~{R},3~{R},6~{S})-2-methyl-6-(11-oxododecyl)piperidin-1-ium-3-yl] (~{E})-3-(4-hydroxy-3-methoxy-phenyl)prop-2-enoate

SMILES c1cc(c(cc1C=CC(=O)OC2CCC([NH2+]C2C)CCCCCCCCCCC(=O)C)OC)O

Canonical_SMILES COc1cc(/C=C/C(=O)O[C@@H]2CC[C@@H]([NH2+][C@@H]2C)CCCCCCCCCCC(=O)C)ccc1O

InChI 1/C28H43NO5/c1-21(30)12-10-8-6-4-5-7-9-11-13-24-16-18-26(22(2)29-24)34-28(32)19-15-23-14-17-25(31)27(20-23)33-3/h14-15,17,19-20,22,24,26,29,31H,4-13,16,18H2,1-3H3/p+1/fC28H44NO5/h29H/q+1

InChI_3D 1S/C28H43NO5/c1-21(30)12-10-8-6-4-5-7-9-11-13-24-16-18-26(22(2)29-24)34-28(32)19-15-23-14-17-25(31)27(20-23)33-3/h14-15,17,19-20,22,24,26,29,31H,4-13,16,18H2,1-3H3/p+1/b19-15+/t22-,24+,26-/m1/s1

AuxInfo 1/1/N:16,17,18,27,28,25,26,23,24,21,22,19,20,1,7,12,2,11,8,3,10,15,4,14,5,13,6,9,29,31,32,30,33,34/F:m/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;w7;s8;;;s11;s11;s12;s13;s10;s15;;s10;s14;s19;s20;s21;s22;s23;s24;s25;s26s27;s14s15;d9;d10;s5;s6s18;s9s13;s1;s2;s3;s7;s8;s11;s11;s12;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s32;s29;/rC:6.1896,.5507,0;7.1738,.7277,0;6.4918,-1.1579,0;5.8453,-.3882,0;7.8203,-.0421,0;7.4826,-.9888,0;4.8603,-.5609,0;4.2182,.2057,0;3.2333,.0331,0;-12.435,-.5604,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-12.7751,-1.5008,0;1.4725,3.1448,0;9.1104,-1.5804,0;-11.4505,-.3848,0;-2.5903,1.1954,0;-10.466,-.2093,0;-3.5748,1.0198,0;-9.4816,-.0337,0;-4.5592,.8443,0;-8.4971,.1419,0;-5.5437,.6687,0;-7.5126,.3175,0;-6.5282,.4931,0;0,2.0104,0;2.8903,-.9063,0;-13.0792,.2044,0;8.8045,.135,0;8.1257,-1.7545,0;2.5912,.7997,0;5.868,.9335,0;7.3439,1.1978,0;6.3196,-1.6274,0;4.6888,-1.0306,0;4.3897,.6754,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;-13.2453,-1.3307,0;-12.3049,-1.6709,0;-12.9452,-1.971,0;1.9417,2.9719,0;1.0033,3.3177,0;1.6454,3.614,0;9.0234,-1.088,0;9.1975,-2.0727,0;9.6028,-1.4933,0;-11.5383,.1074,0;-11.3627,-.8771,0;-2.5025,.7032,0;-2.6781,1.6877,0;-10.5538,.283,0;-10.3782,-.7015,0;-3.487,.5276,0;-3.6626,1.5121,0;-9.5694,.4586,0;-9.3938,-.5259,0;-4.4714,.352,0;-4.647,1.3365,0;-8.5849,.6342,0;-8.4093,-.3503,0;-5.4559,.1764,0;-5.6315,1.1609,0;-7.6004,.8097,0;-7.4248,-.1747,0;-6.4404,.0009,0;-6.616,.9853,0;-.3221,2.3928,0;8.9739,.6054,0;.3221,2.3928,0;

Duplicates ChEBI188824_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188824_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188824_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188824_p7.sdf

Formula	C₂₈H₄₄NO₅
MW	474.66
InChIKey	STSLNURRVKPSHZ-JQJIGENXNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	78
Number_Heavy_Atoms	34
Number_Rings	2
Number_Bonds	79
Rotat_Bonds	17
Unbranched_Chain	10
Chiral_Centers	3
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	6.71
logP	6.4993
PSA	89.44
MR	143.431
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-101.8204
PM7_Total_Energy_ev	-5691.09853
PM7_Electronic_Energy_ev	-54875.00884
PM7_Dipole_Debye	8.50655
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.553
PM7_LUMO_Energy_ev	-2.848
PM7_COSMO_Area_square_ang	517.61
PM7_COSMO_Volue_cubic_ang	637.87
PM7_Electron_Affinity_ev	2.848
PM7_Ionization_Energy_ev	10.553
PM7_Energy_Gap_ev	7.705
PM7_Global_Hardness_ev	3.8525
PM7_Global_Softness_ev	0.25957170668397145
PM7_Chemical_Potential_ev	-6.7005
PM7_Electronigativity_ev	6.7005
PM7_Back_Donation_Energy_ev	-0.963125
PM7_Electrophilicity_ev	5.826956554185593
OPENEYE_Name	[(2~{R},3~{R},6~{S})-2-methyl-6-(11-oxododecyl)piperidin-1-ium-3-yl] (~{E})-3-(4-hydroxy-3-methoxy-phenyl)prop-2-enoate
SMILES	c1cc(c(cc1C=CC(=O)OC2CCC([NH2+]C2C)CCCCCCCCCCC(=O)C)OC)O
Canonical_SMILES	COc1cc(/C=C/C(=O)O[C@@H]2CC[C@@H]([NH2+][C@@H]2C)CCCCCCCCCCC(=O)C)ccc1O
InChI	1/C28H43NO5/c1-21(30)12-10-8-6-4-5-7-9-11-13-24-16-18-26(22(2)29-24)34-28(32)19-15-23-14-17-25(31)27(20-23)33-3/h14-15,17,19-20,22,24,26,29,31H,4-13,16,18H2,1-3H3/p+1/fC28H44NO5/h29H/q+1
InChI_3D	1S/C28H43NO5/c1-21(30)12-10-8-6-4-5-7-9-11-13-24-16-18-26(22(2)29-24)34-28(32)19-15-23-14-17-25(31)27(20-23)33-3/h14-15,17,19-20,22,24,26,29,31H,4-13,16,18H2,1-3H3/p+1/b19-15+/t22-,24+,26-/m1/s1
AuxInfo	1/1/N:16,17,18,27,28,25,26,23,24,21,22,19,20,1,7,12,2,11,8,3,10,15,4,14,5,13,6,9,29,31,32,30,33,34/F:m/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;w7;s8;;;s11;s11;s12;s13;s10;s15;;s10;s14;s19;s20;s21;s22;s23;s24;s25;s26s27;s14s15;d9;d10;s5;s6s18;s9s13;s1;s2;s3;s7;s8;s11;s11;s12;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s32;s29;/rC:6.1896,.5507,0;7.1738,.7277,0;6.4918,-1.1579,0;5.8453,-.3882,0;7.8203,-.0421,0;7.4826,-.9888,0;4.8603,-.5609,0;4.2182,.2057,0;3.2333,.0331,0;-12.435,-.5604,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-12.7751,-1.5008,0;1.4725,3.1448,0;9.1104,-1.5804,0;-11.4505,-.3848,0;-2.5903,1.1954,0;-10.466,-.2093,0;-3.5748,1.0198,0;-9.4816,-.0337,0;-4.5592,.8443,0;-8.4971,.1419,0;-5.5437,.6687,0;-7.5126,.3175,0;-6.5282,.4931,0;0,2.0104,0;2.8903,-.9063,0;-13.0792,.2044,0;8.8045,.135,0;8.1257,-1.7545,0;2.5912,.7997,0;5.868,.9335,0;7.3439,1.1978,0;6.3196,-1.6274,0;4.6888,-1.0306,0;4.3897,.6754,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;-13.2453,-1.3307,0;-12.3049,-1.6709,0;-12.9452,-1.971,0;1.9417,2.9719,0;1.0033,3.3177,0;1.6454,3.614,0;9.0234,-1.088,0;9.1975,-2.0727,0;9.6028,-1.4933,0;-11.5383,.1074,0;-11.3627,-.8771,0;-2.5025,.7032,0;-2.6781,1.6877,0;-10.5538,.283,0;-10.3782,-.7015,0;-3.487,.5276,0;-3.6626,1.5121,0;-9.5694,.4586,0;-9.3938,-.5259,0;-4.4714,.352,0;-4.647,1.3365,0;-8.5849,.6342,0;-8.4093,-.3503,0;-5.4559,.1764,0;-5.6315,1.1609,0;-7.6004,.8097,0;-7.4248,-.1747,0;-6.4404,.0009,0;-6.616,.9853,0;-.3221,2.3928,0;8.9739,.6054,0;.3221,2.3928,0;
Duplicates	ChEBI188824_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188824_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188824_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188824_p7.sdf