CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189336 (103580)

Formula C₁₅H₁₉NO₅

MW 293.32

InChIKey BXWBZJGYSPICSH-ZHLVXTBQNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.92

logP 0.7817

PSA 106.69

MR 72.7352

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -169.37628

PM7_Total_Energy_ev -3760.93373

PM7_Electronic_Energy_ev -26886.957

PM7_Dipole_Debye 2.41389

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.062

PM7_LUMO_Energy_ev -0.599

PM7_COSMO_Area_square_ang 300.25

PM7_COSMO_Volue_cubic_ang 342.9

PM7_Electron_Affinity_ev 0.599

PM7_Ionization_Energy_ev 10.062

PM7_Energy_Gap_ev 9.463

PM7_Global_Hardness_ev 4.7315

PM7_Global_Softness_ev 0.2113494663425975

PM7_Chemical_Potential_ev -5.3305

PM7_Electronigativity_ev 5.3305

PM7_Back_Donation_Energy_ev -1.182875

PM7_Electrophilicity_ev 3.0026661999365953

OPENEYE_Name (~{E})-5-[(1~{S},3~{R},6~{S},9~{R})-6-(hydroxymethyl)-8-oxo-7-oxatricyclo[4.3.0.0^{3,9}]nonan-9-yl]-2-methyl-4-oxo-pent-2-enamide

SMILES C1(=O)C2(C3CCC(C2C3)(O1)CO)CC(=O)C=C(C(=O)N)C

Canonical_SMILES OC[C@@]12CC[C@@H]3C[C@H]2[C@@]3(C(=O)O1)CC(=O)/C=C(/C(=O)N)C

InChI 1/C15H19NO5/c1-8(12(16)19)4-10(18)6-15-9-2-3-14(7-17,11(15)5-9)21-13(15)20/h4,9,11,17H,2-3,5-7H2,1H3,(H2,16,19)/f/h16H2

InChI_3D 1S/C15H19NO5/c1-8(12(16)19)4-10(18)6-15-9-2-3-14(7-17,11(15)5-9)21-13(15)20/h4,9,11,17H,2-3,5-7H2,1H3,(H2,16,19)/b8-4+/t9-,11-,14-,15-/m1/s1

AuxInfo 1/1/N:13,6,7,2,8,14,15,3,9,4,10,5,1,12,11,16,21,18,19,17,20/F:m/rA:40cCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHH/rB:;w2;s2;s3;;s6;;s6s8;s8;s1s9s10;s7s10;s3;s4s11;s12;s5;d1;d4;d5;s1s12;s15;s2;s6;s6;s7;s7;s8;s8;s9;s10;s13;s13;s13;s14;s14;s15;s15;s16;s16;s21;/rC:;-2.8116,-1.296,0;-3.7026,-1.75,0;-2.7593,-.2974,0;-3.755,-2.7487,0;-1.8103,2.1668,0;-1.9149,3.1613,0;.5508,2.6732,0;-.8968,1.7601,0;-.1923,3.3424,0;-.309,.9511,0;-1.1059,3.7491,0;-4.5413,-1.2054,0;-1.8683,.1566,0;-2.6214,4.6241,0;-2.9163,-3.2933,0;-.5878,-.809,0;-3.598,.2472,0;-4.646,-3.2027,0;-1.0013,4.7436,0;-3.4874,5.1241,0;-2.3923,-1.5684,0;-1.9313,1.6817,0;-2.3091,2.2017,0;-2.3955,3.0235,0;-2.1341,3.6107,0;.9224,2.3387,0;.2163,2.3017,0;-1.2115,1.3715,0;.1423,3.714,0;-4.8136,-1.6247,0;-4.269,-.7861,0;-4.9606,-.9331,0;-2.0953,.6021,0;-1.6413,-.2889,0;-2.8714,4.1911,0;-2.3714,5.0571,0;-2.9425,-3.7926,0;-2.4708,-3.0663,0;-3.9204,4.8741,0;

Duplicates ChEBI189336

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189336.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189336.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189336.sdf

Formula	C₁₅H₁₉NO₅
MW	293.32
InChIKey	BXWBZJGYSPICSH-ZHLVXTBQNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.92
logP	0.7817
PSA	106.69
MR	72.7352
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-169.37628
PM7_Total_Energy_ev	-3760.93373
PM7_Electronic_Energy_ev	-26886.957
PM7_Dipole_Debye	2.41389
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.062
PM7_LUMO_Energy_ev	-0.599
PM7_COSMO_Area_square_ang	300.25
PM7_COSMO_Volue_cubic_ang	342.9
PM7_Electron_Affinity_ev	0.599
PM7_Ionization_Energy_ev	10.062
PM7_Energy_Gap_ev	9.463
PM7_Global_Hardness_ev	4.7315
PM7_Global_Softness_ev	0.2113494663425975
PM7_Chemical_Potential_ev	-5.3305
PM7_Electronigativity_ev	5.3305
PM7_Back_Donation_Energy_ev	-1.182875
PM7_Electrophilicity_ev	3.0026661999365953
OPENEYE_Name	(~{E})-5-[(1~{S},3~{R},6~{S},9~{R})-6-(hydroxymethyl)-8-oxo-7-oxatricyclo[4.3.0.0^{3,9}]nonan-9-yl]-2-methyl-4-oxo-pent-2-enamide
SMILES	C1(=O)C2(C3CCC(C2C3)(O1)CO)CC(=O)C=C(C(=O)N)C
Canonical_SMILES	OC[C@@]12CC[C@@H]3C[C@H]2[C@@]3(C(=O)O1)CC(=O)/C=C(/C(=O)N)C
InChI	1/C15H19NO5/c1-8(12(16)19)4-10(18)6-15-9-2-3-14(7-17,11(15)5-9)21-13(15)20/h4,9,11,17H,2-3,5-7H2,1H3,(H2,16,19)/f/h16H2
InChI_3D	1S/C15H19NO5/c1-8(12(16)19)4-10(18)6-15-9-2-3-14(7-17,11(15)5-9)21-13(15)20/h4,9,11,17H,2-3,5-7H2,1H3,(H2,16,19)/b8-4+/t9-,11-,14-,15-/m1/s1
AuxInfo	1/1/N:13,6,7,2,8,14,15,3,9,4,10,5,1,12,11,16,21,18,19,17,20/F:m/rA:40cCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHH/rB:;w2;s2;s3;;s6;;s6s8;s8;s1s9s10;s7s10;s3;s4s11;s12;s5;d1;d4;d5;s1s12;s15;s2;s6;s6;s7;s7;s8;s8;s9;s10;s13;s13;s13;s14;s14;s15;s15;s16;s16;s21;/rC:;-2.8116,-1.296,0;-3.7026,-1.75,0;-2.7593,-.2974,0;-3.755,-2.7487,0;-1.8103,2.1668,0;-1.9149,3.1613,0;.5508,2.6732,0;-.8968,1.7601,0;-.1923,3.3424,0;-.309,.9511,0;-1.1059,3.7491,0;-4.5413,-1.2054,0;-1.8683,.1566,0;-2.6214,4.6241,0;-2.9163,-3.2933,0;-.5878,-.809,0;-3.598,.2472,0;-4.646,-3.2027,0;-1.0013,4.7436,0;-3.4874,5.1241,0;-2.3923,-1.5684,0;-1.9313,1.6817,0;-2.3091,2.2017,0;-2.3955,3.0235,0;-2.1341,3.6107,0;.9224,2.3387,0;.2163,2.3017,0;-1.2115,1.3715,0;.1423,3.714,0;-4.8136,-1.6247,0;-4.269,-.7861,0;-4.9606,-.9331,0;-2.0953,.6021,0;-1.6413,-.2889,0;-2.8714,4.1911,0;-2.3714,5.0571,0;-2.9425,-3.7926,0;-2.4708,-3.0663,0;-3.9204,4.8741,0;
Duplicates	ChEBI189336
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189336.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189336.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189336.sdf