CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182598_s0_t1 (97643)

Formula C₁₅H₂₅NO₄

MW 283.37

InChIKey HZWJQSYMLLHPAG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 20

Number_Rings 1

Number_Bonds 45

Rotat_Bonds 11

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.38

logP 1.8044

PSA 81

MR 82.0634

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -183.6188

PM7_Total_Energy_ev -3547.86612

PM7_Electronic_Energy_ev -26264.37347

PM7_Dipole_Debye 3.01471

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.795

PM7_LUMO_Energy_ev 0.069

PM7_COSMO_Area_square_ang 312.67

PM7_COSMO_Volue_cubic_ang 370.14

PM7_Electron_Affinity_ev -0.069

PM7_Ionization_Energy_ev 8.795

PM7_Energy_Gap_ev 8.864

PM7_Global_Hardness_ev 4.432

PM7_Global_Softness_ev 0.22563176895306858

PM7_Chemical_Potential_ev -4.363

PM7_Electronigativity_ev 4.363

PM7_Back_Donation_Energy_ev -1.108

PM7_Electrophilicity_ev 2.1475371164259927

OPENEYE_Name (~{Z},8~{S},9~{S})-1-(2,3-dihydropyrrol-1-yl)-3,8,9-trihydroxy-2-methyl-dec-2-en-1-one

SMILES C1=CN(CC1)C(=O)C(=C(CCCCC(C(C)O)O)O)C

Canonical_SMILES C/C(=C(CCCC[C@@H]([C@@H](O)C)O)/O)/C(=O)N1CCC=C1

InChI 1/C15H25NO4/c1-11(15(20)16-9-5-6-10-16)13(18)7-3-4-8-14(19)12(2)17/h5,9,12,14,17-19H,3-4,6-8,10H2,1-2H3

InChI_3D 1S/C15H25NO4/c1-11(15(20)16-9-5-6-10-16)13(18)7-3-4-8-14(19)12(2)17/h5,9,12,14,17-19H,3-4,6-8,10H2,1-2H3/b13-11-/t12-,14-/m0/s1

AuxInfo 1/0/N:7,8,10,11,1,5,9,12,2,6,13,14,3,15,4,16,19,17,20,18/rA:45cCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s5;;;s3;s9;s10;s11;w3s4s7;s8;s12s14;s2s4s6;s3;d4;s14;s15;s1;s2;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s15;s17;s19;s20;/rC:;-.3065,.9518,0;1.3619,4.7939,0;.4981,3.2926,0;1.0015,0,0;1.3133,.9518,0;2.2302,3.2952,0;7.4187,8.3032,0;2.2271,5.2952,0;3.0924,5.7966,0;3.9576,6.2979,0;4.8229,6.7992,0;1.3634,3.7939,0;6.5534,7.8019,0;5.6882,7.3005,0;.5008,1.5426,0;.4951,5.2926,0;-.3687,3.7913,0;6.0521,8.6671,0;6.1895,6.4353,0;-.2944,-.4041,0;-.7821,1.1061,0;1.4904,-.1047,0;.9488,-.4972,0;1.5638,1.3845,0;1.7697,.7476,0;1.9808,2.8619,0;2.4795,3.7286,0;2.6636,3.0459,0;7.6693,7.8706,0;7.168,8.7358,0;7.8513,8.5538,0;2.4778,4.8626,0;1.9765,5.7279,0;3.343,5.3639,0;2.8417,6.2292,0;4.2083,5.8653,0;3.707,6.7305,0;5.0736,6.3666,0;4.5722,7.2318,0;6.8041,7.3692,0;5.4375,7.7332,0;.4943,5.7926,0;6.3014,9.1005,0;5.9401,6.0019,0;

Duplicates ChEBI182598_s0_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182598_s0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182598_s0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182598_s0_t1.sdf

Formula	C₁₅H₂₅NO₄
MW	283.37
InChIKey	HZWJQSYMLLHPAG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	20
Number_Rings	1
Number_Bonds	45
Rotat_Bonds	11
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.38
logP	1.8044
PSA	81
MR	82.0634
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-183.6188
PM7_Total_Energy_ev	-3547.86612
PM7_Electronic_Energy_ev	-26264.37347
PM7_Dipole_Debye	3.01471
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.795
PM7_LUMO_Energy_ev	0.069
PM7_COSMO_Area_square_ang	312.67
PM7_COSMO_Volue_cubic_ang	370.14
PM7_Electron_Affinity_ev	-0.069
PM7_Ionization_Energy_ev	8.795
PM7_Energy_Gap_ev	8.864
PM7_Global_Hardness_ev	4.432
PM7_Global_Softness_ev	0.22563176895306858
PM7_Chemical_Potential_ev	-4.363
PM7_Electronigativity_ev	4.363
PM7_Back_Donation_Energy_ev	-1.108
PM7_Electrophilicity_ev	2.1475371164259927
OPENEYE_Name	(~{Z},8~{S},9~{S})-1-(2,3-dihydropyrrol-1-yl)-3,8,9-trihydroxy-2-methyl-dec-2-en-1-one
SMILES	C1=CN(CC1)C(=O)C(=C(CCCCC(C(C)O)O)O)C
Canonical_SMILES	C/C(=C(CCCC[C@@H]([C@@H](O)C)O)/O)/C(=O)N1CCC=C1
InChI	1/C15H25NO4/c1-11(15(20)16-9-5-6-10-16)13(18)7-3-4-8-14(19)12(2)17/h5,9,12,14,17-19H,3-4,6-8,10H2,1-2H3
InChI_3D	1S/C15H25NO4/c1-11(15(20)16-9-5-6-10-16)13(18)7-3-4-8-14(19)12(2)17/h5,9,12,14,17-19H,3-4,6-8,10H2,1-2H3/b13-11-/t12-,14-/m0/s1
AuxInfo	1/0/N:7,8,10,11,1,5,9,12,2,6,13,14,3,15,4,16,19,17,20,18/rA:45cCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s5;;;s3;s9;s10;s11;w3s4s7;s8;s12s14;s2s4s6;s3;d4;s14;s15;s1;s2;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s15;s17;s19;s20;/rC:;-.3065,.9518,0;1.3619,4.7939,0;.4981,3.2926,0;1.0015,0,0;1.3133,.9518,0;2.2302,3.2952,0;7.4187,8.3032,0;2.2271,5.2952,0;3.0924,5.7966,0;3.9576,6.2979,0;4.8229,6.7992,0;1.3634,3.7939,0;6.5534,7.8019,0;5.6882,7.3005,0;.5008,1.5426,0;.4951,5.2926,0;-.3687,3.7913,0;6.0521,8.6671,0;6.1895,6.4353,0;-.2944,-.4041,0;-.7821,1.1061,0;1.4904,-.1047,0;.9488,-.4972,0;1.5638,1.3845,0;1.7697,.7476,0;1.9808,2.8619,0;2.4795,3.7286,0;2.6636,3.0459,0;7.6693,7.8706,0;7.168,8.7358,0;7.8513,8.5538,0;2.4778,4.8626,0;1.9765,5.7279,0;3.343,5.3639,0;2.8417,6.2292,0;4.2083,5.8653,0;3.707,6.7305,0;5.0736,6.3666,0;4.5722,7.2318,0;6.8041,7.3692,0;5.4375,7.7332,0;.4943,5.7926,0;6.3014,9.1005,0;5.9401,6.0019,0;
Duplicates	ChEBI182598_s0_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182598_s0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182598_s0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182598_s0_t1.sdf