CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181731 (97160)

Formula C₂₂H₃₇NO₆

MW 411.54

InChIKey QWSYKJZSJYRUSS-TWSYTRIPNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 29

Number_Rings 2

Number_Bonds 67

Rotat_Bonds 12

Unbranched_Chain 3

Chiral_Centers 9

ONatoms 7

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.16

logP 2.2071

PSA 122.24

MR 111.293

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -288.57263

PM7_Total_Energy_ev -5160.77861

PM7_Electronic_Energy_ev -45665.97351

PM7_Dipole_Debye 3.16818

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.828

PM7_LUMO_Energy_ev -0.985

PM7_COSMO_Area_square_ang 438.15

PM7_COSMO_Volue_cubic_ang 525.76

PM7_Electron_Affinity_ev 0.985

PM7_Ionization_Energy_ev 9.828

PM7_Energy_Gap_ev 8.843

PM7_Global_Hardness_ev 4.4215

PM7_Global_Softness_ev 0.22616759018432658

PM7_Chemical_Potential_ev -5.4065

PM7_Electronigativity_ev 5.4065

PM7_Back_Donation_Energy_ev -1.105375

PM7_Electrophilicity_ev 3.3054667250932943

OPENEYE_Name (2~{Z},4~{E},6~{S},7~{S},8~{R},9~{R},10~{R})-10-[(1~{S},3~{S},4~{R},5~{S})-1,4-dimethyl-2,8-dioxabicyclo[3.2.1]octan-3-yl]-7,9-dihydroxy-2-(hydroxymethyl)-6,8-dimethyl-undeca-2,4-dienamide

SMILES C(=CC(C)C(C(C)C(C(C1C(C2CCC(O2)(O1)C)C)C)O)O)C=C(C(=O)N)CO

Canonical_SMILES OC/C(=C/C=C/[C@@H]([C@@H]([C@H]([C@H]([C@H]([C@@H]1O[C@@]2(C)CC[C@@H]([C@H]1C)O2)C)O)C)O)C)/C(=O)N

InChI 1/C22H37NO6/c1-12(7-6-8-16(11-24)21(23)27)18(25)14(3)19(26)15(4)20-13(2)17-9-10-22(5,28-17)29-20/h6-8,12-15,17-20,24-26H,9-11H2,1-5H3,(H2,23,27)/f/h23H2

InChI_3D 1S/C22H37NO6/c1-12(7-6-8-16(11-24)21(23)27)18(25)14(3)19(26)15(4)20-13(2)17-9-10-22(5,28-17)29-20/h6-8,12-15,17-20,24-26H,9-11H2,1-5H3,(H2,23,27)/b7-6+,16-8-/t12-,13+,14+,15+,17-,18-,19+,20+,22-/m0/s1

AuxInfo 1/1/N:14,12,16,15,13,1,3,2,6,7,17,18,8,20,19,4,9,21,22,10,5,11,23,27,28,29,24,25,26/F:m/rA:66cCCCCCCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;w1;w2;s4;;s6;;s6s8;s8;s7;s8;s11;;;;s4;s3s14;s10s15;s16;s18s20;s19s20;s5;d5;s9s11;s10s11;s17;s21;s22;s1;s2;s3;s6;s6;s7;s7;s8;s9;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s19;s20;s21;s22;s23;s23;s27;s28;s29;/rC:6.0381,3.0924,0;6.6795,2.3252,0;5.053,2.9206,0;7.6646,2.497,0;8.0083,3.4361,0;-2.4504,.51,0;-2.4554,-.4956,0;-.5,.8716,0;-1.5056,.8716,0;;-1.5056,-.866,0;-.8023,2.5953,0;-1.8291,-2.5858,0;5.1788,4.3292,0;1.984,.3552,0;3.5185,1.6379,0;8.306,1.7298,0;4.4116,3.6879,0;1.3427,1.1224,0;2.8771,2.4051,0;3.6444,3.0465,0;2.1099,1.7638,0;8.9935,3.6079,0;7.367,4.2033,0;-.9053,-.0567,0;-.5,-.866,0;8.9473,.9626,0;3.003,3.8137,0;1.4685,2.531,0;6.21,3.562,0;6.5076,1.8557,0;4.8811,2.4511,0;-2.9469,.4509,0;-2.5702,.9954,0;-2.5789,-.9801,0;-2.9514,-.4321,0;-.0298,1.0417,0;-1.5965,1.3633,0;.3827,-.3218,0;-1.2948,2.5089,0;-.3098,2.6817,0;-.8887,3.0878,0;-1.3377,-2.6783,0;-2.3205,-2.4934,0;-1.9215,-3.0772,0;5.4995,3.9456,0;4.8582,4.7128,0;5.5625,4.6499,0;1.6004,.0345,0;2.3047,-.0285,0;2.3676,.6758,0;3.1349,1.3172,0;3.9021,1.9586,0;3.8392,1.2543,0;8.6896,2.0505,0;7.9223,1.4091,0;4.0909,4.0715,0;1.022,1.506,0;2.5564,2.7887,0;3.965,2.6629,0;2.4306,1.3801,0;9.3142,3.2243,0;9.1654,4.0774,0;9.4399,1.0485,0;3.1749,4.2833,0;1.6404,3.0005,0;

Duplicates ChEBI181731

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181731.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181731.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181731.sdf

Formula	C₂₂H₃₇NO₆
MW	411.54
InChIKey	QWSYKJZSJYRUSS-TWSYTRIPNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	29
Number_Rings	2
Number_Bonds	67
Rotat_Bonds	12
Unbranched_Chain	3
Chiral_Centers	9
ONatoms	7
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.16
logP	2.2071
PSA	122.24
MR	111.293
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-288.57263
PM7_Total_Energy_ev	-5160.77861
PM7_Electronic_Energy_ev	-45665.97351
PM7_Dipole_Debye	3.16818
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.828
PM7_LUMO_Energy_ev	-0.985
PM7_COSMO_Area_square_ang	438.15
PM7_COSMO_Volue_cubic_ang	525.76
PM7_Electron_Affinity_ev	0.985
PM7_Ionization_Energy_ev	9.828
PM7_Energy_Gap_ev	8.843
PM7_Global_Hardness_ev	4.4215
PM7_Global_Softness_ev	0.22616759018432658
PM7_Chemical_Potential_ev	-5.4065
PM7_Electronigativity_ev	5.4065
PM7_Back_Donation_Energy_ev	-1.105375
PM7_Electrophilicity_ev	3.3054667250932943
OPENEYE_Name	(2~{Z},4~{E},6~{S},7~{S},8~{R},9~{R},10~{R})-10-[(1~{S},3~{S},4~{R},5~{S})-1,4-dimethyl-2,8-dioxabicyclo[3.2.1]octan-3-yl]-7,9-dihydroxy-2-(hydroxymethyl)-6,8-dimethyl-undeca-2,4-dienamide
SMILES	C(=CC(C)C(C(C)C(C(C1C(C2CCC(O2)(O1)C)C)C)O)O)C=C(C(=O)N)CO
Canonical_SMILES	OC/C(=C/C=C/[C@@H]([C@@H]([C@H]([C@H]([C@H]([C@@H]1O[C@@]2(C)CC[C@@H]([C@H]1C)O2)C)O)C)O)C)/C(=O)N
InChI	1/C22H37NO6/c1-12(7-6-8-16(11-24)21(23)27)18(25)14(3)19(26)15(4)20-13(2)17-9-10-22(5,28-17)29-20/h6-8,12-15,17-20,24-26H,9-11H2,1-5H3,(H2,23,27)/f/h23H2
InChI_3D	1S/C22H37NO6/c1-12(7-6-8-16(11-24)21(23)27)18(25)14(3)19(26)15(4)20-13(2)17-9-10-22(5,28-17)29-20/h6-8,12-15,17-20,24-26H,9-11H2,1-5H3,(H2,23,27)/b7-6+,16-8-/t12-,13+,14+,15+,17-,18-,19+,20+,22-/m0/s1
AuxInfo	1/1/N:14,12,16,15,13,1,3,2,6,7,17,18,8,20,19,4,9,21,22,10,5,11,23,27,28,29,24,25,26/F:m/rA:66cCCCCCCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;w1;w2;s4;;s6;;s6s8;s8;s7;s8;s11;;;;s4;s3s14;s10s15;s16;s18s20;s19s20;s5;d5;s9s11;s10s11;s17;s21;s22;s1;s2;s3;s6;s6;s7;s7;s8;s9;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s19;s20;s21;s22;s23;s23;s27;s28;s29;/rC:6.0381,3.0924,0;6.6795,2.3252,0;5.053,2.9206,0;7.6646,2.497,0;8.0083,3.4361,0;-2.4504,.51,0;-2.4554,-.4956,0;-.5,.8716,0;-1.5056,.8716,0;;-1.5056,-.866,0;-.8023,2.5953,0;-1.8291,-2.5858,0;5.1788,4.3292,0;1.984,.3552,0;3.5185,1.6379,0;8.306,1.7298,0;4.4116,3.6879,0;1.3427,1.1224,0;2.8771,2.4051,0;3.6444,3.0465,0;2.1099,1.7638,0;8.9935,3.6079,0;7.367,4.2033,0;-.9053,-.0567,0;-.5,-.866,0;8.9473,.9626,0;3.003,3.8137,0;1.4685,2.531,0;6.21,3.562,0;6.5076,1.8557,0;4.8811,2.4511,0;-2.9469,.4509,0;-2.5702,.9954,0;-2.5789,-.9801,0;-2.9514,-.4321,0;-.0298,1.0417,0;-1.5965,1.3633,0;.3827,-.3218,0;-1.2948,2.5089,0;-.3098,2.6817,0;-.8887,3.0878,0;-1.3377,-2.6783,0;-2.3205,-2.4934,0;-1.9215,-3.0772,0;5.4995,3.9456,0;4.8582,4.7128,0;5.5625,4.6499,0;1.6004,.0345,0;2.3047,-.0285,0;2.3676,.6758,0;3.1349,1.3172,0;3.9021,1.9586,0;3.8392,1.2543,0;8.6896,2.0505,0;7.9223,1.4091,0;4.0909,4.0715,0;1.022,1.506,0;2.5564,2.7887,0;3.965,2.6629,0;2.4306,1.3801,0;9.3142,3.2243,0;9.1654,4.0774,0;9.4399,1.0485,0;3.1749,4.2833,0;1.6404,3.0005,0;
Duplicates	ChEBI181731
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181731.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181731.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181731.sdf