CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188907 (103189)

Formula C₂₄H₃₃NO₅

MW 415.53

InChIKey WCSLFRZXNQREDG-LNNLXFCONA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 66

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 6

ONatoms 6

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.6

logP 3.4625

PSA 89.54

MR 116.932

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -224.64126

PM7_Total_Energy_ev -5057.36027

PM7_Electronic_Energy_ev -49642.36721

PM7_Dipole_Debye 5.73846

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.578

PM7_LUMO_Energy_ev -0.671

PM7_COSMO_Area_square_ang 388.43

PM7_COSMO_Volue_cubic_ang 519.85

PM7_Electron_Affinity_ev 0.671

PM7_Ionization_Energy_ev 9.578

PM7_Energy_Gap_ev 8.907

PM7_Global_Hardness_ev 4.4535

PM7_Global_Softness_ev 0.22454249466711576

PM7_Chemical_Potential_ev -5.1245

PM7_Electronigativity_ev 5.1245

PM7_Back_Donation_Energy_ev -1.113375

PM7_Electrophilicity_ev 2.9482991186707084

OPENEYE_Name (1~{R},4'~{R},5~{R},5'~{S},8~{S})-5'-isobutyl-1-methyl-4'-[(1~{S})-1-methyl-2-oxo-propyl]spiro[2-oxatricyclo[6.4.1.0^{4,13}]tridec-4(13)-ene-5,3'-pyrrolidine]-2',3,6-trione

SMILES C12=C3C(CC(=O)C14C(=O)NC(C4C(C(=O)C)C)CC(C)C)CCCCC3(OC2=O)C

Canonical_SMILES CC(C[C@@H]1NC(=O)[C@@]2([C@H]1[C@@H](C(=O)C)C)C(=O)C[C@H]1C3=C2C(=O)O[C@]3(C)CCCC1)C

InChI 1/C24H33NO5/c1-12(2)10-16-18(13(3)14(4)26)24(22(29)25-16)17(27)11-15-8-6-7-9-23(5)19(15)20(24)21(28)30-23/h12-13,15-16,18H,6-11H2,1-5H3,(H,25,29)/f/h25H

InChI_3D 1S/C24H33NO5/c1-12(2)10-16-18(13(3)14(4)26)24(22(29)25-16)17(27)11-15-8-6-7-9-23(5)19(15)20(24)21(28)30-23/h12-13,15-16,18H,6-11H2,1-5H3,(H,25,29)/t13-,15+,16+,18+,23-,24-/m1/s1

AuxInfo 1/1/N:20,21,19,17,18,8,9,10,11,22,7,24,23,6,12,14,4,13,2,1,3,5,16,15,25,29,27,26,28,30/E:(1,2)/F:m/E:m/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s4;;s8;s8;s9;s2s7s10;;s13;s1s4s5s13;s2s11;s6;s16;;;;s14;s6s13s19;s20s21s22;s5s14;d3;d4;d5;d6;s3s16;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s24;s25;/rC:;-.5,-.866,0;-.7651,.7301,0;1.5,-.866,0;.5933,.9135,0;3.6304,-1.0729,0;1,-1.7321,0;-1.3209,-2.9577,0;-2.1472,-2.3944,0;-.3653,-2.6629,0;-2.2219,-1.3972,0;0,-1.7321,0;1.9945,.1045,0;2.2024,1.0827,0;1,0,0;-1.4888,-.717,0;4.4394,-1.6607,0;-3.1449,-.1514,0;4.7295,-.1829,0;2.1024,3.3165,0;3.4226,3.8233,0;2.6092,1.9962,0;3.7349,-.0784,0;3.0159,2.9098,0;1.3364,1.5827,0;-.616,1.719,0;2.5,-.866,0;-.3849,1.1215,0;2.7169,-1.4797,0;-1.6526,.2695,0;1.4698,-1.9031,0;.9132,-2.2245,0;-1.0709,-3.3907,0;-1.6874,-3.2978,0;-2.3298,-2.8598,0;-2.6416,-2.3198,0;.1291,-2.7374,0;-.328,-3.1615,0;-2.6997,-1.5445,0;-2.4719,-.9641,0;-.4986,-1.7694,0;1.9945,-.3955,0;2.678,.9282,0;4.1455,-2.0652,0;4.7333,-1.2562,0;4.8439,-1.9546,0;-3.3065,-.6245,0;-2.9833,.3218,0;-3.6181,.0102,0;4.6772,-.6802,0;4.7817,.3143,0;5.2267,-.2352,0;1.899,2.8597,0;2.3057,3.7733,0;1.6456,3.5199,0;3.8794,3.6199,0;2.9659,4.0267,0;3.626,4.2801,0;2.1524,2.1996,0;3.0659,1.7929,0;3.7872,.4189,0;3.4727,2.7064,0;1.2841,2.0799,0;

Duplicates ChEBI188907

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188907.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188907.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188907.sdf

Formula	C₂₄H₃₃NO₅
MW	415.53
InChIKey	WCSLFRZXNQREDG-LNNLXFCONA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	66
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	6
ONatoms	6
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.6
logP	3.4625
PSA	89.54
MR	116.932
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-224.64126
PM7_Total_Energy_ev	-5057.36027
PM7_Electronic_Energy_ev	-49642.36721
PM7_Dipole_Debye	5.73846
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.578
PM7_LUMO_Energy_ev	-0.671
PM7_COSMO_Area_square_ang	388.43
PM7_COSMO_Volue_cubic_ang	519.85
PM7_Electron_Affinity_ev	0.671
PM7_Ionization_Energy_ev	9.578
PM7_Energy_Gap_ev	8.907
PM7_Global_Hardness_ev	4.4535
PM7_Global_Softness_ev	0.22454249466711576
PM7_Chemical_Potential_ev	-5.1245
PM7_Electronigativity_ev	5.1245
PM7_Back_Donation_Energy_ev	-1.113375
PM7_Electrophilicity_ev	2.9482991186707084
OPENEYE_Name	(1~{R},4'~{R},5~{R},5'~{S},8~{S})-5'-isobutyl-1-methyl-4'-[(1~{S})-1-methyl-2-oxo-propyl]spiro[2-oxatricyclo[6.4.1.0^{4,13}]tridec-4(13)-ene-5,3'-pyrrolidine]-2',3,6-trione
SMILES	C12=C3C(CC(=O)C14C(=O)NC(C4C(C(=O)C)C)CC(C)C)CCCCC3(OC2=O)C
Canonical_SMILES	CC(C[C@@H]1NC(=O)[C@@]2([C@H]1[C@@H](C(=O)C)C)C(=O)C[C@H]1C3=C2C(=O)O[C@]3(C)CCCC1)C
InChI	1/C24H33NO5/c1-12(2)10-16-18(13(3)14(4)26)24(22(29)25-16)17(27)11-15-8-6-7-9-23(5)19(15)20(24)21(28)30-23/h12-13,15-16,18H,6-11H2,1-5H3,(H,25,29)/f/h25H
InChI_3D	1S/C24H33NO5/c1-12(2)10-16-18(13(3)14(4)26)24(22(29)25-16)17(27)11-15-8-6-7-9-23(5)19(15)20(24)21(28)30-23/h12-13,15-16,18H,6-11H2,1-5H3,(H,25,29)/t13-,15+,16+,18+,23-,24-/m1/s1
AuxInfo	1/1/N:20,21,19,17,18,8,9,10,11,22,7,24,23,6,12,14,4,13,2,1,3,5,16,15,25,29,27,26,28,30/E:(1,2)/F:m/E:m/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s4;;s8;s8;s9;s2s7s10;;s13;s1s4s5s13;s2s11;s6;s16;;;;s14;s6s13s19;s20s21s22;s5s14;d3;d4;d5;d6;s3s16;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s24;s25;/rC:;-.5,-.866,0;-.7651,.7301,0;1.5,-.866,0;.5933,.9135,0;3.6304,-1.0729,0;1,-1.7321,0;-1.3209,-2.9577,0;-2.1472,-2.3944,0;-.3653,-2.6629,0;-2.2219,-1.3972,0;0,-1.7321,0;1.9945,.1045,0;2.2024,1.0827,0;1,0,0;-1.4888,-.717,0;4.4394,-1.6607,0;-3.1449,-.1514,0;4.7295,-.1829,0;2.1024,3.3165,0;3.4226,3.8233,0;2.6092,1.9962,0;3.7349,-.0784,0;3.0159,2.9098,0;1.3364,1.5827,0;-.616,1.719,0;2.5,-.866,0;-.3849,1.1215,0;2.7169,-1.4797,0;-1.6526,.2695,0;1.4698,-1.9031,0;.9132,-2.2245,0;-1.0709,-3.3907,0;-1.6874,-3.2978,0;-2.3298,-2.8598,0;-2.6416,-2.3198,0;.1291,-2.7374,0;-.328,-3.1615,0;-2.6997,-1.5445,0;-2.4719,-.9641,0;-.4986,-1.7694,0;1.9945,-.3955,0;2.678,.9282,0;4.1455,-2.0652,0;4.7333,-1.2562,0;4.8439,-1.9546,0;-3.3065,-.6245,0;-2.9833,.3218,0;-3.6181,.0102,0;4.6772,-.6802,0;4.7817,.3143,0;5.2267,-.2352,0;1.899,2.8597,0;2.3057,3.7733,0;1.6456,3.5199,0;3.8794,3.6199,0;2.9659,4.0267,0;3.626,4.2801,0;2.1524,2.1996,0;3.0659,1.7929,0;3.7872,.4189,0;3.4727,2.7064,0;1.2841,2.0799,0;
Duplicates	ChEBI188907
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188907.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188907.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188907.sdf