CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181351 (96932)

Formula C₂₂H₃₇NO₅

MW 395.54

InChIKey GRVRRAOIXXYICO-TWSYTRIPNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 28

Number_Rings 2

Number_Bonds 66

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 9

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.6

logP 3.2347

PSA 102.01

MR 110.131

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -250.34439

PM7_Total_Energy_ev -4865.64165

PM7_Electronic_Energy_ev -43722.48547

PM7_Dipole_Debye 4.00028

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.349

PM7_LUMO_Energy_ev -0.397

PM7_COSMO_Area_square_ang 417.66

PM7_COSMO_Volue_cubic_ang 519.1

PM7_Electron_Affinity_ev 0.397

PM7_Ionization_Energy_ev 9.349

PM7_Energy_Gap_ev 8.952

PM7_Global_Hardness_ev 4.476

PM7_Global_Softness_ev 0.22341376228775692

PM7_Chemical_Potential_ev -4.873

PM7_Electronigativity_ev 4.873

PM7_Back_Donation_Energy_ev -1.119

PM7_Electrophilicity_ev 2.6526060098302056

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-2,6,8-trimethyl-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)C

Canonical_SMILES 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/C=C(C(=O)N)/C

InChI 1/C22H37NO5/c1-12(8-7-9-13(2)21(23)26)18(24)15(4)19(25)16(5)20-14(3)17-10-11-22(6,27-17)28-20/h7-9,12,14-20,24-25H,10-11H2,1-6H3,(H2,23,26)/f/h23H2

InChI_3D 1S/C22H37NO5/c1-12(8-7-9-13(2)21(23)26)18(24)15(4)19(25)16(5)20-14(3)17-10-11-22(6,27-17)28-20/h7-9,12,14-20,24-25H,10-11H2,1-6H3,(H2,23,26)/b8-7+,13-9-/t12-,14+,15+,16+,17-,18-,19+,20+,22-/m0/s1

AuxInfo 1/1/N:15,12,13,17,16,14,1,3,2,6,7,18,4,8,20,19,9,21,22,10,5,11,23,27,28,24,25,26/F:m/rA:65cCCCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;w1;w2;s4;;s6;;s6s8;s8;s7;s4;s8;s11;;;;s3s15;s10s16;s17;s18s20;s19s20;s5;d5;s9s11;s10s11;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;s17;s18;s19;s20;s21;s22;s23;s23;s27;s28;/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;8.306,1.7298,0;-.8023,2.5953,0;-1.8291,-2.5858,0;5.1788,4.3292,0;1.984,.3552,0;3.5185,1.6379,0;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;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;8.6896,2.0505,0;7.9223,1.4091,0;8.6266,1.3462,0;-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;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;3.1749,4.2833,0;1.6404,3.0005,0;

Duplicates ChEBI181351

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181351.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181351.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181351.sdf

Formula	C₂₂H₃₇NO₅
MW	395.54
InChIKey	GRVRRAOIXXYICO-TWSYTRIPNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	28
Number_Rings	2
Number_Bonds	66
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	9
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.6
logP	3.2347
PSA	102.01
MR	110.131
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-250.34439
PM7_Total_Energy_ev	-4865.64165
PM7_Electronic_Energy_ev	-43722.48547
PM7_Dipole_Debye	4.00028
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.349
PM7_LUMO_Energy_ev	-0.397
PM7_COSMO_Area_square_ang	417.66
PM7_COSMO_Volue_cubic_ang	519.1
PM7_Electron_Affinity_ev	0.397
PM7_Ionization_Energy_ev	9.349
PM7_Energy_Gap_ev	8.952
PM7_Global_Hardness_ev	4.476
PM7_Global_Softness_ev	0.22341376228775692
PM7_Chemical_Potential_ev	-4.873
PM7_Electronigativity_ev	4.873
PM7_Back_Donation_Energy_ev	-1.119
PM7_Electrophilicity_ev	2.6526060098302056
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-2,6,8-trimethyl-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)C
Canonical_SMILES	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/C=C(C(=O)N)/C
InChI	1/C22H37NO5/c1-12(8-7-9-13(2)21(23)26)18(24)15(4)19(25)16(5)20-14(3)17-10-11-22(6,27-17)28-20/h7-9,12,14-20,24-25H,10-11H2,1-6H3,(H2,23,26)/f/h23H2
InChI_3D	1S/C22H37NO5/c1-12(8-7-9-13(2)21(23)26)18(24)15(4)19(25)16(5)20-14(3)17-10-11-22(6,27-17)28-20/h7-9,12,14-20,24-25H,10-11H2,1-6H3,(H2,23,26)/b8-7+,13-9-/t12-,14+,15+,16+,17-,18-,19+,20+,22-/m0/s1
AuxInfo	1/1/N:15,12,13,17,16,14,1,3,2,6,7,18,4,8,20,19,9,21,22,10,5,11,23,27,28,24,25,26/F:m/rA:65cCCCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;w1;w2;s4;;s6;;s6s8;s8;s7;s4;s8;s11;;;;s3s15;s10s16;s17;s18s20;s19s20;s5;d5;s9s11;s10s11;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;s17;s18;s19;s20;s21;s22;s23;s23;s27;s28;/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;8.306,1.7298,0;-.8023,2.5953,0;-1.8291,-2.5858,0;5.1788,4.3292,0;1.984,.3552,0;3.5185,1.6379,0;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;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;8.6896,2.0505,0;7.9223,1.4091,0;8.6266,1.3462,0;-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;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;3.1749,4.2833,0;1.6404,3.0005,0;
Duplicates	ChEBI181351
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181351.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181351.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181351.sdf