CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI39372_t1 (12730)

Formula C₁₇H₂₁N₂O₄

MW 317.36

InChIKey QNGYADUGPHQWNE-RKWDFDELNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 45

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 46

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.96

logP 1.7277

PSA 73.46

MR 87.522

ABS 0.56

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -114.65441

PM7_Total_Energy_ev -3924.8829

PM7_Electronic_Energy_ev -30010.87402

PM7_Dipole_Debye 10.58363

PM7_Point_Group C1

PM7_HOMO_Energy_ev -3.398

PM7_LUMO_Energy_ev 3.665

PM7_COSMO_Area_square_ang 339.22

PM7_COSMO_Volue_cubic_ang 404.62

PM7_Electron_Affinity_ev -3.665

PM7_Ionization_Energy_ev 3.398

PM7_Energy_Gap_ev 7.063

PM7_Global_Hardness_ev 3.5315

PM7_Global_Softness_ev 0.2831657935721365

PM7_Chemical_Potential_ev 0.1335

PM7_Electronigativity_ev -0.1335

PM7_Back_Donation_Energy_ev -0.882875

PM7_Electrophilicity_ev 0.002523325782245505

OPENEYE_Name 3-[[(1~{R},3~{S})-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]oxymethyl]-2-oxo-1-prop-2-ynyl-imidazol-4-olate

SMILES C#CCn1c(=O)n(c(c1)[O-])COC(=O)C2C(C2(C)C)C=C(C)C

Canonical_SMILES C#CCn1cc(n(c1=O)COC(=O)[C@@H]1[C@@H](C1(C)C)C=C(C)C)O

InChI 1/C17H22N2O4/c1-6-7-18-9-13(20)19(16(18)22)10-23-15(21)14-12(8-11(2)3)17(14,4)5/h1,8-9,12,14,20H,7,10H2,2-5H3/p-1/fC17H21N2O4/h20h/q-1

InChI_3D 1S/C17H22N2O4/c1-6-7-18-9-13(20)19(16(18)22)10-23-15(21)14-12(8-11(2)3)17(14,4)5/h1,8-9,12,14,20H,7,10H2,2-5H3/t12-,14-/m0/s1

AuxInfo 1/1/N:1,12,13,14,15,2,16,5,8,17,6,9,3,10,7,4,11,19,18,20,22,21,23/E:(2,3)(4,5)/F:m/E:m/rA:44cCCCCCCCCCCCCCCCCCNNO-OOOHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;;d5;;d3;s5;s7s9;s9s10;s6;s6;s11;s11;s2;;s3s4s17;s4s8s16;s3;d4;d7;s7s17;s1;s5;s8;s9;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;/rC:.4961,4.5426,0;.4976,3.5426,0;;1.3131,.9519,0;5.0561,-5.0136,0;5.6421,-5.8239,0;3.6099,-2.1233,0;-.3065,.9519,0;5.4649,-4.1009,0;4.6369,-3.5402,0;5.5377,-3.1017,0;5.2333,-6.7365,0;6.6369,-5.7216,0;7.2786,-2.9227,0;5.2636,-2.14,0;.4992,2.5426,0;2.0284,-1.417,0;1.0014,0,0;.5007,1.5426,0;-.5889,-.8082,0;2.2646,1.2597,0;4.0177,-1.2102,0;2.6153,-2.2266,0;.4954,5.0426,0;4.5588,-5.0647,0;-.7821,1.1062,0;5.9497,-4.2232,0;4.289,-3.8994,0;4.777,-6.5322,0;5.6897,-6.9409,0;5.029,-7.1929,0;6.688,-6.219,0;6.5857,-5.2242,0;7.1342,-5.6704,0;7.3297,-3.42,0;7.2274,-2.4253,0;7.7759,-2.8715,0;5.7444,-2.0029,0;4.7827,-2.2771,0;5.1265,-1.6592,0;.9992,2.5434,0;-.0008,2.5418,0;2.4332,-1.1235,0;1.6236,-1.7104,0;

Duplicates ChEBI39372_t1;ChEBI39373_t1;ChEBI39389_s0_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39372_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39372_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39372_t1.sdf

Formula	C₁₇H₂₁N₂O₄
MW	317.36
InChIKey	QNGYADUGPHQWNE-RKWDFDELNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	45
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	46
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.96
logP	1.7277
PSA	73.46
MR	87.522
ABS	0.56
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-114.65441
PM7_Total_Energy_ev	-3924.8829
PM7_Electronic_Energy_ev	-30010.87402
PM7_Dipole_Debye	10.58363
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-3.398
PM7_LUMO_Energy_ev	3.665
PM7_COSMO_Area_square_ang	339.22
PM7_COSMO_Volue_cubic_ang	404.62
PM7_Electron_Affinity_ev	-3.665
PM7_Ionization_Energy_ev	3.398
PM7_Energy_Gap_ev	7.063
PM7_Global_Hardness_ev	3.5315
PM7_Global_Softness_ev	0.2831657935721365
PM7_Chemical_Potential_ev	0.1335
PM7_Electronigativity_ev	-0.1335
PM7_Back_Donation_Energy_ev	-0.882875
PM7_Electrophilicity_ev	0.002523325782245505
OPENEYE_Name	3-[[(1~{R},3~{S})-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]oxymethyl]-2-oxo-1-prop-2-ynyl-imidazol-4-olate
SMILES	C#CCn1c(=O)n(c(c1)[O-])COC(=O)C2C(C2(C)C)C=C(C)C
Canonical_SMILES	C#CCn1cc(n(c1=O)COC(=O)[C@@H]1[C@@H](C1(C)C)C=C(C)C)O
InChI	1/C17H22N2O4/c1-6-7-18-9-13(20)19(16(18)22)10-23-15(21)14-12(8-11(2)3)17(14,4)5/h1,8-9,12,14,20H,7,10H2,2-5H3/p-1/fC17H21N2O4/h20h/q-1
InChI_3D	1S/C17H22N2O4/c1-6-7-18-9-13(20)19(16(18)22)10-23-15(21)14-12(8-11(2)3)17(14,4)5/h1,8-9,12,14,20H,7,10H2,2-5H3/t12-,14-/m0/s1
AuxInfo	1/1/N:1,12,13,14,15,2,16,5,8,17,6,9,3,10,7,4,11,19,18,20,22,21,23/E:(2,3)(4,5)/F:m/E:m/rA:44cCCCCCCCCCCCCCCCCCNNO-OOOHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;;d5;;d3;s5;s7s9;s9s10;s6;s6;s11;s11;s2;;s3s4s17;s4s8s16;s3;d4;d7;s7s17;s1;s5;s8;s9;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;/rC:.4961,4.5426,0;.4976,3.5426,0;;1.3131,.9519,0;5.0561,-5.0136,0;5.6421,-5.8239,0;3.6099,-2.1233,0;-.3065,.9519,0;5.4649,-4.1009,0;4.6369,-3.5402,0;5.5377,-3.1017,0;5.2333,-6.7365,0;6.6369,-5.7216,0;7.2786,-2.9227,0;5.2636,-2.14,0;.4992,2.5426,0;2.0284,-1.417,0;1.0014,0,0;.5007,1.5426,0;-.5889,-.8082,0;2.2646,1.2597,0;4.0177,-1.2102,0;2.6153,-2.2266,0;.4954,5.0426,0;4.5588,-5.0647,0;-.7821,1.1062,0;5.9497,-4.2232,0;4.289,-3.8994,0;4.777,-6.5322,0;5.6897,-6.9409,0;5.029,-7.1929,0;6.688,-6.219,0;6.5857,-5.2242,0;7.1342,-5.6704,0;7.3297,-3.42,0;7.2274,-2.4253,0;7.7759,-2.8715,0;5.7444,-2.0029,0;4.7827,-2.2771,0;5.1265,-1.6592,0;.9992,2.5434,0;-.0008,2.5418,0;2.4332,-1.1235,0;1.6236,-1.7104,0;
Duplicates	ChEBI39372_t1;ChEBI39373_t1;ChEBI39389_s0_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39372_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39372_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39372_t1.sdf