CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178687 (94798)

Formula C₂₅H₃₅ClO₉

MW 515

InChIKey HFXPAQIRUHKPTL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 35

Number_Rings 2

Number_Bonds 71

Rotat_Bonds 18

Unbranched_Chain 8

Chiral_Centers 5

ONatoms 9

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 3.28

logP 3.2938

PSA 128.73

MR 128.287

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -361.80977

PM7_Total_Energy_ev -6467.09593

PM7_Electronic_Energy_ev -59665.32425

PM7_Dipole_Debye 4.06843

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.856

PM7_LUMO_Energy_ev -1.129

PM7_COSMO_Area_square_ang 529.08

PM7_COSMO_Volue_cubic_ang 622.96

PM7_Electron_Affinity_ev 1.129

PM7_Ionization_Energy_ev 9.856

PM7_Energy_Gap_ev 8.727

PM7_Global_Hardness_ev 4.3635

PM7_Global_Softness_ev 0.22917382834880257

PM7_Chemical_Potential_ev -5.4925

PM7_Electronigativity_ev 5.4925

PM7_Back_Donation_Energy_ev -1.090875

PM7_Electrophilicity_ev 3.456807178870173

OPENEYE_Name methyl (5~{S},6~{S},7~{E})-5,6-diacetoxy-7-[(1~{S},4~{S},5~{R})-1-chloro-4-hydroxy-4-[(~{Z})-oct-2-enyl]-2-oxo-6-oxabicyclo[3.1.0]hexan-3-ylidene]heptanoate

SMILES C1(=CC(C(CCCC(=O)OC)OC(=O)C)OC(=O)C)C(=O)C2(C(C1(CC=CCCCCC)O)O2)Cl

Canonical_SMILES CCCCC/C=CC[C@]1(O)/C(=C[C@@H]([C@@H](OC(=O)C)CCCC(=O)OC)OC(=O)C)/C(=O)[C@]2([C@@H]1O2)Cl

InChI 1/C25H35ClO9/c1-5-6-7-8-9-10-14-24(31)18(22(30)25(26)23(24)35-25)15-20(34-17(3)28)19(33-16(2)27)12-11-13-21(29)32-4/h9-10,15,19-20,23,31H,5-8,11-14H2,1-4H3

InChI_3D 1S/C25H35ClO9/c1-5-6-7-8-9-10-14-24(31)18(22(30)25(26)23(24)35-25)15-20(34-17(3)28)19(33-16(2)27)12-11-13-21(29)32-4/h9-10,15,19-20,23,31H,5-8,11-14H2,1-4H3/b10-9-,18-15-/t19-,20-,23+,24-,25-/m0/s1

AuxInfo 1/0/N:14,13,12,15,19,22,20,17,5,4,21,23,18,16,3,7,6,1,25,24,8,2,9,10,11,35,28,27,29,26,31,32,34,33,30/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;w1;;w4;;;;;s1s9;s2s9;s6;s7;;;s4s10;s5;s8;s14;s17;s18;s19s20;s21;s3;s23s24;d2;d6;d7;d8;s9s11;s10;s8s15;s6s24;s7s25;s11;s3;s4;s5;s9;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s31;/rC:;.5879,-.809,0;-1,0,0;-1.7936,2.1842,0;-1.7935,3.1842,0;-3.2321,-.866,0;-1.134,-3.2321,0;-4,-5.1962,0;1.5389,.5,0;.5879,.809,0;1.5389,-.5,0;-4.0981,-.366,0;-.2679,-3.7321,0;2.5368,5.6839,0;-5.5,-6.0622,0;-.9276,1.6841,0;-.9274,3.6841,0;-3.5,-4.3301,0;1.6707,5.1839,0;-.0614,4.184,0;-3,-3.4641,0;.8047,4.684,0;-2.5,-2.5981,0;-1.5,-.866,0;-2,-1.7321,0;.2789,-1.7601,0;-3.2321,-1.866,0;-2,-3.7321,0;-3.5,-6.0622,0;2.405,-.0001,0;.9947,1.7225,0;-5,-5.1962,0;-2.366,-.366,0;-1.134,-2.2321,0;1.9456,-1.4136,0;-1.25,.433,0;-2.2266,1.9342,0;-2.2265,3.4342,0;1.7423,.9568,0;-4.3481,-.799,0;-3.8481,.067,0;-4.5311,-.116,0;-.5179,-4.1651,0;-.0179,-3.299,0;.1651,-3.9821,0;2.2868,6.1169,0;2.7868,5.2508,0;2.9698,5.9338,0;-5.933,-5.8122,0;-5.067,-6.3122,0;-5.75,-6.4952,0;-.6776,2.1171,0;-1.1776,1.2511,0;-1.1774,4.1171,0;-.6775,3.2511,0;-3.067,-4.5801,0;-3.933,-4.0801,0;1.9207,4.7509,0;1.4208,5.617,0;-.3114,4.6171,0;.1886,3.751,0;-2.567,-3.7141,0;-3.433,-3.2141,0;1.0546,4.251,0;.5547,5.117,0;-2.067,-2.8481,0;-2.933,-2.3481,0;-1.067,-1.116,0;-2.433,-1.4821,0;.7008,2.1271,0;

Duplicates ChEBI178687

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178687.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178687.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178687.sdf

Formula	C₂₅H₃₅ClO₉
MW	515
InChIKey	HFXPAQIRUHKPTL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	35
Number_Rings	2
Number_Bonds	71
Rotat_Bonds	18
Unbranched_Chain	8
Chiral_Centers	5
ONatoms	9
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	3.28
logP	3.2938
PSA	128.73
MR	128.287
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-361.80977
PM7_Total_Energy_ev	-6467.09593
PM7_Electronic_Energy_ev	-59665.32425
PM7_Dipole_Debye	4.06843
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.856
PM7_LUMO_Energy_ev	-1.129
PM7_COSMO_Area_square_ang	529.08
PM7_COSMO_Volue_cubic_ang	622.96
PM7_Electron_Affinity_ev	1.129
PM7_Ionization_Energy_ev	9.856
PM7_Energy_Gap_ev	8.727
PM7_Global_Hardness_ev	4.3635
PM7_Global_Softness_ev	0.22917382834880257
PM7_Chemical_Potential_ev	-5.4925
PM7_Electronigativity_ev	5.4925
PM7_Back_Donation_Energy_ev	-1.090875
PM7_Electrophilicity_ev	3.456807178870173
OPENEYE_Name	methyl (5~{S},6~{S},7~{E})-5,6-diacetoxy-7-[(1~{S},4~{S},5~{R})-1-chloro-4-hydroxy-4-[(~{Z})-oct-2-enyl]-2-oxo-6-oxabicyclo[3.1.0]hexan-3-ylidene]heptanoate
SMILES	C1(=CC(C(CCCC(=O)OC)OC(=O)C)OC(=O)C)C(=O)C2(C(C1(CC=CCCCCC)O)O2)Cl
Canonical_SMILES	CCCCC/C=CC[C@]1(O)/C(=C[C@@H]([C@@H](OC(=O)C)CCCC(=O)OC)OC(=O)C)/C(=O)[C@]2([C@@H]1O2)Cl
InChI	1/C25H35ClO9/c1-5-6-7-8-9-10-14-24(31)18(22(30)25(26)23(24)35-25)15-20(34-17(3)28)19(33-16(2)27)12-11-13-21(29)32-4/h9-10,15,19-20,23,31H,5-8,11-14H2,1-4H3
InChI_3D	1S/C25H35ClO9/c1-5-6-7-8-9-10-14-24(31)18(22(30)25(26)23(24)35-25)15-20(34-17(3)28)19(33-16(2)27)12-11-13-21(29)32-4/h9-10,15,19-20,23,31H,5-8,11-14H2,1-4H3/b10-9-,18-15-/t19-,20-,23+,24-,25-/m0/s1
AuxInfo	1/0/N:14,13,12,15,19,22,20,17,5,4,21,23,18,16,3,7,6,1,25,24,8,2,9,10,11,35,28,27,29,26,31,32,34,33,30/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;w1;;w4;;;;;s1s9;s2s9;s6;s7;;;s4s10;s5;s8;s14;s17;s18;s19s20;s21;s3;s23s24;d2;d6;d7;d8;s9s11;s10;s8s15;s6s24;s7s25;s11;s3;s4;s5;s9;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s31;/rC:;.5879,-.809,0;-1,0,0;-1.7936,2.1842,0;-1.7935,3.1842,0;-3.2321,-.866,0;-1.134,-3.2321,0;-4,-5.1962,0;1.5389,.5,0;.5879,.809,0;1.5389,-.5,0;-4.0981,-.366,0;-.2679,-3.7321,0;2.5368,5.6839,0;-5.5,-6.0622,0;-.9276,1.6841,0;-.9274,3.6841,0;-3.5,-4.3301,0;1.6707,5.1839,0;-.0614,4.184,0;-3,-3.4641,0;.8047,4.684,0;-2.5,-2.5981,0;-1.5,-.866,0;-2,-1.7321,0;.2789,-1.7601,0;-3.2321,-1.866,0;-2,-3.7321,0;-3.5,-6.0622,0;2.405,-.0001,0;.9947,1.7225,0;-5,-5.1962,0;-2.366,-.366,0;-1.134,-2.2321,0;1.9456,-1.4136,0;-1.25,.433,0;-2.2266,1.9342,0;-2.2265,3.4342,0;1.7423,.9568,0;-4.3481,-.799,0;-3.8481,.067,0;-4.5311,-.116,0;-.5179,-4.1651,0;-.0179,-3.299,0;.1651,-3.9821,0;2.2868,6.1169,0;2.7868,5.2508,0;2.9698,5.9338,0;-5.933,-5.8122,0;-5.067,-6.3122,0;-5.75,-6.4952,0;-.6776,2.1171,0;-1.1776,1.2511,0;-1.1774,4.1171,0;-.6775,3.2511,0;-3.067,-4.5801,0;-3.933,-4.0801,0;1.9207,4.7509,0;1.4208,5.617,0;-.3114,4.6171,0;.1886,3.751,0;-2.567,-3.7141,0;-3.433,-3.2141,0;1.0546,4.251,0;.5547,5.117,0;-2.067,-2.8481,0;-2.933,-2.3481,0;-1.067,-1.116,0;-2.433,-1.4821,0;.7008,2.1271,0;
Duplicates	ChEBI178687
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178687.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178687.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178687.sdf