CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI39372_t0 (12729)

Formula C₁₇H₂₂N₂O₄

MW 318.37

InChIKey VPRAQYXPZIFIOH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 46

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 6

HB_Donor 0

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 1.34

logP 1.4987

PSA 66.92

MR 92.729

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -84.18956

PM7_Total_Energy_ev -3936.86354

PM7_Electronic_Energy_ev -30650.80369

PM7_Dipole_Debye 4.47612

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.244

PM7_LUMO_Energy_ev 0.005

PM7_COSMO_Area_square_ang 337.29

PM7_COSMO_Volue_cubic_ang 411.16

PM7_Electron_Affinity_ev -0.005

PM7_Ionization_Energy_ev 9.244

PM7_Energy_Gap_ev 9.249

PM7_Global_Hardness_ev 4.6245

PM7_Global_Softness_ev 0.21623959346956428

PM7_Chemical_Potential_ev -4.6195

PM7_Electronigativity_ev 4.6195

PM7_Back_Donation_Energy_ev -1.156125

PM7_Electrophilicity_ev 2.3072527029949184

OPENEYE_Name (2,5-dioxo-3-prop-2-ynyl-imidazolidin-1-yl)methyl (1~{R},3~{S})-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarboxylate

SMILES C#CCN1C(=O)N(C(=O)C1)COC(=O)C2C(C2(C)C)C=C(C)C

Canonical_SMILES C#CCN1CC(=O)N(C1=O)COC(=O)[C@@H]1[C@@H](C1(C)C)C=C(C)C

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/h1,8,12,14H,7,9-10H2,2-5H3

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/h1,8,12,14H,7,9-10H2,2-5H3/t12-,14-/m0/s1

AuxInfo 1/0/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)/rA:45cCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;;d5;;s3;s5;s7s9;s9s10;s6;s6;s11;s11;s2;;s3s4s17;s4s8s16;d3;d4;d7;s7s17;s1;s5;s8;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;-.7634,.7488,0;-.5571,1.3846,0;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_t0;ChEBI39373_t0;ChEBI39389_s0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39372_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39372_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39372_t0.sdf

Formula	C₁₇H₂₂N₂O₄
MW	318.37
InChIKey	VPRAQYXPZIFIOH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	46
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	6
HB_Donor	0
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	1.34
logP	1.4987
PSA	66.92
MR	92.729
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-84.18956
PM7_Total_Energy_ev	-3936.86354
PM7_Electronic_Energy_ev	-30650.80369
PM7_Dipole_Debye	4.47612
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.244
PM7_LUMO_Energy_ev	0.005
PM7_COSMO_Area_square_ang	337.29
PM7_COSMO_Volue_cubic_ang	411.16
PM7_Electron_Affinity_ev	-0.005
PM7_Ionization_Energy_ev	9.244
PM7_Energy_Gap_ev	9.249
PM7_Global_Hardness_ev	4.6245
PM7_Global_Softness_ev	0.21623959346956428
PM7_Chemical_Potential_ev	-4.6195
PM7_Electronigativity_ev	4.6195
PM7_Back_Donation_Energy_ev	-1.156125
PM7_Electrophilicity_ev	2.3072527029949184
OPENEYE_Name	(2,5-dioxo-3-prop-2-ynyl-imidazolidin-1-yl)methyl (1~{R},3~{S})-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarboxylate
SMILES	C#CCN1C(=O)N(C(=O)C1)COC(=O)C2C(C2(C)C)C=C(C)C
Canonical_SMILES	C#CCN1CC(=O)N(C1=O)COC(=O)[C@@H]1[C@@H](C1(C)C)C=C(C)C
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/h1,8,12,14H,7,9-10H2,2-5H3
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/h1,8,12,14H,7,9-10H2,2-5H3/t12-,14-/m0/s1
AuxInfo	1/0/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)/rA:45cCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;;d5;;s3;s5;s7s9;s9s10;s6;s6;s11;s11;s2;;s3s4s17;s4s8s16;d3;d4;d7;s7s17;s1;s5;s8;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;-.7634,.7488,0;-.5571,1.3846,0;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_t0;ChEBI39373_t0;ChEBI39389_s0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39372_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39372_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39372_t0.sdf