CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182893_s0_p0_t0 (97817)

Formula C₂₁H₂₇NO₅

MW 373.45

InChIKey IWIISBMWNKBQQH-QWOVJGMINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 27

Number_Rings 2

Number_Bonds 55

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 4

ONatoms 6

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.85

logP 3.2625

PSA 106.86

MR 107.517

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -197.87259

PM7_Total_Energy_ev -4607.07461

PM7_Electronic_Energy_ev -37503.21673

PM7_Dipole_Debye 1.48123

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.405

PM7_LUMO_Energy_ev -0.7

PM7_COSMO_Area_square_ang 399.03

PM7_COSMO_Volue_cubic_ang 470.85

PM7_Electron_Affinity_ev 0.7

PM7_Ionization_Energy_ev 9.405

PM7_Energy_Gap_ev 8.705

PM7_Global_Hardness_ev 4.3525

PM7_Global_Softness_ev 0.22975301550832855

PM7_Chemical_Potential_ev -5.0525

PM7_Electronigativity_ev 5.0525

PM7_Back_Donation_Energy_ev -1.088125

PM7_Electrophilicity_ev 2.9325394887995406

OPENEYE_Name (3~{Z},5~{S})-3-[(~{E},2~{R},4~{R})-1-hydroxy-2,4-dimethyl-oct-6-enylidene]-5-[(~{S})-hydroxy-(4-hydroxyphenyl)methyl]pyrrolidine-2,4-dione

SMILES c1cc(ccc1C(C2C(=O)C(=C(C(C)CC(C)CC=CC)O)C(=O)N2)O)O

Canonical_SMILES C/C=C/C[C@H](C[C@H](/C(=C1/C(=O)N[C@H](C1=O)[C@H](c1ccc(cc1)O)O)/O)C)C

InChI 1/C21H27NO5/c1-4-5-6-12(2)11-13(3)18(24)16-20(26)17(22-21(16)27)19(25)14-7-9-15(23)10-8-14/h4-5,7-10,12-13,17,19,23-25H,6,11H2,1-3H3,(H,22,27)/f/h22H

InChI_3D 1S/C21H27NO5/c1-4-5-6-12(2)11-13(3)18(24)16-20(26)17(22-21(16)27)19(25)14-7-9-15(23)10-8-14/h4-5,7-10,12-13,17,19,23-25H,6,11H2,1-3H3,(H,22,27)/b5-4+,18-16-/t12-,13-,17+,19+/m1/s1

AuxInfo 1/1/N:14,16,15,10,11,17,1,2,3,4,18,21,20,5,6,7,13,12,19,8,9,22,25,26,27,23,24/E:(7,8)(9,10)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;s7;;w10;w7;s8;s10;;;s11;;s5s13;s12s15s18;s16s17s18;s9s13;d8;d9;s6;s12;s19;s1;s2;s3;s4;s10;s11;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s25;s26;s27;/rC:2.1892,4.197,0;3.6909,3.3279,0;2.6928,5.067,0;4.1944,4.1979,0;2.6908,3.3319,0;3.6979,5.0719,0;;1.0015,0,0;-.3065,.9518,0;-.206,-4.4674,0;-1.2004,-4.3616,0;-.5888,-.8082,0;1.3133,.9518,0;.1995,-5.3815,0;.2222,-2.6364,0;-2.9255,-2.9389,0;-1.6059,-3.4475,0;-1.0974,-2.1279,0;2.1899,2.4664,0;-.1833,-1.7223,0;-2.0115,-2.5334,0;.5008,1.5426,0;1.5883,-.8097,0;-1.2577,1.2604,0;4.1988,5.9374,0;-1.5832,-.7024,0;3.0554,1.9655,0;1.6892,4.1968,0;3.9398,2.8943,0;2.4419,5.4996,0;4.6944,4.1959,0;.0884,-4.0633,0;-1.4948,-4.7657,0;1.7697,.7476,0;.6566,-5.1787,0;-.2575,-5.5842,0;.4023,-5.8385,0;-.2348,-2.8392,0;.6793,-2.4336,0;.425,-3.0934,0;-3.1283,-2.4819,0;-2.7228,-3.396,0;-3.3826,-3.1417,0;-1.1489,-3.2447,0;-2.063,-3.6502,0;-1.3002,-1.6708,0;-.8946,-2.5849,0;1.7572,2.7169,0;.2737,-1.5196,0;-2.2142,-2.0764,0;.5,2.0426,0;3.9493,6.3707,0;-1.786,-.2454,0;3.0549,1.4655,0;

Duplicates ChEBI182893_s0_p0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182893_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182893_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182893_s0_p0_t0.sdf

Formula	C₂₁H₂₇NO₅
MW	373.45
InChIKey	IWIISBMWNKBQQH-QWOVJGMINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	27
Number_Rings	2
Number_Bonds	55
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	4
ONatoms	6
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.85
logP	3.2625
PSA	106.86
MR	107.517
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-197.87259
PM7_Total_Energy_ev	-4607.07461
PM7_Electronic_Energy_ev	-37503.21673
PM7_Dipole_Debye	1.48123
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.405
PM7_LUMO_Energy_ev	-0.7
PM7_COSMO_Area_square_ang	399.03
PM7_COSMO_Volue_cubic_ang	470.85
PM7_Electron_Affinity_ev	0.7
PM7_Ionization_Energy_ev	9.405
PM7_Energy_Gap_ev	8.705
PM7_Global_Hardness_ev	4.3525
PM7_Global_Softness_ev	0.22975301550832855
PM7_Chemical_Potential_ev	-5.0525
PM7_Electronigativity_ev	5.0525
PM7_Back_Donation_Energy_ev	-1.088125
PM7_Electrophilicity_ev	2.9325394887995406
OPENEYE_Name	(3~{Z},5~{S})-3-[(~{E},2~{R},4~{R})-1-hydroxy-2,4-dimethyl-oct-6-enylidene]-5-[(~{S})-hydroxy-(4-hydroxyphenyl)methyl]pyrrolidine-2,4-dione
SMILES	c1cc(ccc1C(C2C(=O)C(=C(C(C)CC(C)CC=CC)O)C(=O)N2)O)O
Canonical_SMILES	C/C=C/C[C@H](C[C@H](/C(=C1/C(=O)N[C@H](C1=O)[C@H](c1ccc(cc1)O)O)/O)C)C
InChI	1/C21H27NO5/c1-4-5-6-12(2)11-13(3)18(24)16-20(26)17(22-21(16)27)19(25)14-7-9-15(23)10-8-14/h4-5,7-10,12-13,17,19,23-25H,6,11H2,1-3H3,(H,22,27)/f/h22H
InChI_3D	1S/C21H27NO5/c1-4-5-6-12(2)11-13(3)18(24)16-20(26)17(22-21(16)27)19(25)14-7-9-15(23)10-8-14/h4-5,7-10,12-13,17,19,23-25H,6,11H2,1-3H3,(H,22,27)/b5-4+,18-16-/t12-,13-,17+,19+/m1/s1
AuxInfo	1/1/N:14,16,15,10,11,17,1,2,3,4,18,21,20,5,6,7,13,12,19,8,9,22,25,26,27,23,24/E:(7,8)(9,10)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;s7;;w10;w7;s8;s10;;;s11;;s5s13;s12s15s18;s16s17s18;s9s13;d8;d9;s6;s12;s19;s1;s2;s3;s4;s10;s11;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s25;s26;s27;/rC:2.1892,4.197,0;3.6909,3.3279,0;2.6928,5.067,0;4.1944,4.1979,0;2.6908,3.3319,0;3.6979,5.0719,0;;1.0015,0,0;-.3065,.9518,0;-.206,-4.4674,0;-1.2004,-4.3616,0;-.5888,-.8082,0;1.3133,.9518,0;.1995,-5.3815,0;.2222,-2.6364,0;-2.9255,-2.9389,0;-1.6059,-3.4475,0;-1.0974,-2.1279,0;2.1899,2.4664,0;-.1833,-1.7223,0;-2.0115,-2.5334,0;.5008,1.5426,0;1.5883,-.8097,0;-1.2577,1.2604,0;4.1988,5.9374,0;-1.5832,-.7024,0;3.0554,1.9655,0;1.6892,4.1968,0;3.9398,2.8943,0;2.4419,5.4996,0;4.6944,4.1959,0;.0884,-4.0633,0;-1.4948,-4.7657,0;1.7697,.7476,0;.6566,-5.1787,0;-.2575,-5.5842,0;.4023,-5.8385,0;-.2348,-2.8392,0;.6793,-2.4336,0;.425,-3.0934,0;-3.1283,-2.4819,0;-2.7228,-3.396,0;-3.3826,-3.1417,0;-1.1489,-3.2447,0;-2.063,-3.6502,0;-1.3002,-1.6708,0;-.8946,-2.5849,0;1.7572,2.7169,0;.2737,-1.5196,0;-2.2142,-2.0764,0;.5,2.0426,0;3.9493,6.3707,0;-1.786,-.2454,0;3.0549,1.4655,0;
Duplicates	ChEBI182893_s0_p0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182893_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182893_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182893_s0_p0_t0.sdf