CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185742 (100340)

Formula C₂₁H₂₉ClO₄

MW 380.91

InChIKey CTIZPKYMYVPNGA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 26

Number_Rings 1

Number_Bonds 55

Rotat_Bonds 13

Unbranched_Chain 8

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.42

logP 4.7754

PSA 63.6

MR 106.532

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -150.54567

PM7_Total_Energy_ev -4418.24512

PM7_Electronic_Energy_ev -35467.33949

PM7_Dipole_Debye 4.56998

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.789

PM7_LUMO_Energy_ev -1.196

PM7_COSMO_Area_square_ang 422.52

PM7_COSMO_Volue_cubic_ang 490.06

PM7_Electron_Affinity_ev 1.196

PM7_Ionization_Energy_ev 9.789

PM7_Energy_Gap_ev 8.593

PM7_Global_Hardness_ev 4.2965

PM7_Global_Softness_ev 0.2327475852438031

PM7_Chemical_Potential_ev -5.4925

PM7_Electronigativity_ev 5.4925

PM7_Back_Donation_Energy_ev -1.074125

PM7_Electrophilicity_ev 3.51071293494705

OPENEYE_Name methyl (~{Z},7~{E})-7-[(2~{R})-4-chloro-2-hydroxy-2-[(~{Z})-oct-2-enyl]-5-oxo-cyclopent-3-en-1-ylidene]hept-5-enoate

SMILES C1=C(C(=O)C(=CC=CCCCC(=O)OC)C1(CC=CCCCCC)O)Cl

Canonical_SMILES CCCCC/C=CC[C@@]1(O)C=C(C(=O)/C/1=C/C=CCCCC(=O)OC)Cl

InChI 1/C21H29ClO4/c1-3-4-5-6-9-12-15-21(25)16-18(22)20(24)17(21)13-10-7-8-11-14-19(23)26-2/h7,9-10,12-13,16,25H,3-6,8,11,14-15H2,1-2H3

InChI_3D 1S/C21H29ClO4/c1-3-4-5-6-9-12-15-21(25)16-18(22)20(24)17(21)13-10-7-8-11-14-19(23)26-2/h7,9-10,12-13,16,25H,3-6,8,11,14-15H2,1-2H3/b10-7-,12-9-,17-13-/t21-/m1/s1

AuxInfo 1/0/N:12,13,18,21,20,16,7,15,9,6,19,8,5,17,14,1,4,2,10,3,11,26,23,22,24,25/rA:55cCCCCCCCCCCCCCCCCCCCCCOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;s3;w4;s5;w6;;w8;;s1s4;;;s8s11;s7;s9;s10;s12;s15s17;s16;s18s20;d3;d10;s11;s10s13;s2;s1;s5;s6;s7;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s24;/rC:1.0014,0,0;;-.3065,.9519,0;.5007,1.5426,0;.498,3.2926,0;-.3688,3.7913,0;-.3703,4.7913,0;2.3148,2.6829,0;3.3148,2.6819,0;-3.8374,6.786,0;1.3131,.9519,0;5.8192,7.0095,0;-5.5695,6.7833,0;1.814,1.8174,0;-1.2371,5.2899,0;3.8157,3.5475,0;-2.9707,6.2873,0;5.3183,6.144,0;-2.1039,5.7886,0;4.3166,4.413,0;4.8175,5.2785,0;-1.2577,1.2606,0;-3.839,7.786,0;2.226,.5437,0;-4.7027,6.2847,0;-.5889,-.8082,0;1.2948,-.4048,0;.9307,3.5433,0;-.8014,3.5406,0;.0623,5.0419,0;2.0653,3.1162,0;3.5644,2.2487,0;5.3864,7.26,0;6.252,6.7591,0;6.0696,7.4423,0;-5.8188,6.3499,0;-5.3202,7.2167,0;-6.0029,7.0327,0;2.2467,1.567,0;1.3812,2.0679,0;-1.4864,4.8566,0;-.9877,5.7233,0;3.383,3.7979,0;4.2485,3.297,0;-2.7213,6.7207,0;-3.22,5.8539,0;5.7511,5.8936,0;4.8856,6.3945,0;-2.3532,5.3552,0;-1.8545,6.222,0;3.8838,4.6634,0;4.7494,4.1625,0;5.2502,5.0281,0;4.3847,5.5289,0;2.2774,.0463,0;

Duplicates ChEBI185742;ChEBI186369

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185742.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185742.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185742.sdf

Formula	C₂₁H₂₉ClO₄
MW	380.91
InChIKey	CTIZPKYMYVPNGA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	26
Number_Rings	1
Number_Bonds	55
Rotat_Bonds	13
Unbranched_Chain	8
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.42
logP	4.7754
PSA	63.6
MR	106.532
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-150.54567
PM7_Total_Energy_ev	-4418.24512
PM7_Electronic_Energy_ev	-35467.33949
PM7_Dipole_Debye	4.56998
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.789
PM7_LUMO_Energy_ev	-1.196
PM7_COSMO_Area_square_ang	422.52
PM7_COSMO_Volue_cubic_ang	490.06
PM7_Electron_Affinity_ev	1.196
PM7_Ionization_Energy_ev	9.789
PM7_Energy_Gap_ev	8.593
PM7_Global_Hardness_ev	4.2965
PM7_Global_Softness_ev	0.2327475852438031
PM7_Chemical_Potential_ev	-5.4925
PM7_Electronigativity_ev	5.4925
PM7_Back_Donation_Energy_ev	-1.074125
PM7_Electrophilicity_ev	3.51071293494705
OPENEYE_Name	methyl (~{Z},7~{E})-7-[(2~{R})-4-chloro-2-hydroxy-2-[(~{Z})-oct-2-enyl]-5-oxo-cyclopent-3-en-1-ylidene]hept-5-enoate
SMILES	C1=C(C(=O)C(=CC=CCCCC(=O)OC)C1(CC=CCCCCC)O)Cl
Canonical_SMILES	CCCCC/C=CC[C@@]1(O)C=C(C(=O)/C/1=C/C=CCCCC(=O)OC)Cl
InChI	1/C21H29ClO4/c1-3-4-5-6-9-12-15-21(25)16-18(22)20(24)17(21)13-10-7-8-11-14-19(23)26-2/h7,9-10,12-13,16,25H,3-6,8,11,14-15H2,1-2H3
InChI_3D	1S/C21H29ClO4/c1-3-4-5-6-9-12-15-21(25)16-18(22)20(24)17(21)13-10-7-8-11-14-19(23)26-2/h7,9-10,12-13,16,25H,3-6,8,11,14-15H2,1-2H3/b10-7-,12-9-,17-13-/t21-/m1/s1
AuxInfo	1/0/N:12,13,18,21,20,16,7,15,9,6,19,8,5,17,14,1,4,2,10,3,11,26,23,22,24,25/rA:55cCCCCCCCCCCCCCCCCCCCCCOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;s3;w4;s5;w6;;w8;;s1s4;;;s8s11;s7;s9;s10;s12;s15s17;s16;s18s20;d3;d10;s11;s10s13;s2;s1;s5;s6;s7;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s24;/rC:1.0014,0,0;;-.3065,.9519,0;.5007,1.5426,0;.498,3.2926,0;-.3688,3.7913,0;-.3703,4.7913,0;2.3148,2.6829,0;3.3148,2.6819,0;-3.8374,6.786,0;1.3131,.9519,0;5.8192,7.0095,0;-5.5695,6.7833,0;1.814,1.8174,0;-1.2371,5.2899,0;3.8157,3.5475,0;-2.9707,6.2873,0;5.3183,6.144,0;-2.1039,5.7886,0;4.3166,4.413,0;4.8175,5.2785,0;-1.2577,1.2606,0;-3.839,7.786,0;2.226,.5437,0;-4.7027,6.2847,0;-.5889,-.8082,0;1.2948,-.4048,0;.9307,3.5433,0;-.8014,3.5406,0;.0623,5.0419,0;2.0653,3.1162,0;3.5644,2.2487,0;5.3864,7.26,0;6.252,6.7591,0;6.0696,7.4423,0;-5.8188,6.3499,0;-5.3202,7.2167,0;-6.0029,7.0327,0;2.2467,1.567,0;1.3812,2.0679,0;-1.4864,4.8566,0;-.9877,5.7233,0;3.383,3.7979,0;4.2485,3.297,0;-2.7213,6.7207,0;-3.22,5.8539,0;5.7511,5.8936,0;4.8856,6.3945,0;-2.3532,5.3552,0;-1.8545,6.222,0;3.8838,4.6634,0;4.7494,4.1625,0;5.2502,5.0281,0;4.3847,5.5289,0;2.2774,.0463,0;
Duplicates	ChEBI185742;ChEBI186369
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185742.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185742.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185742.sdf