CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194368 (107615)

Formula C₁₈H₃₁O₅

MW 327.44

InChIKey QFAVOSCGUOCENL-JNYHXEOINA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 55

Number_Heavy_Atoms 23

Number_Rings 1

Number_Bonds 55

Rotat_Bonds 15

Unbranched_Chain 9

Chiral_Centers 5

ONatoms 5

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.29

logP 2.4867

PSA 97.99

MR 91.3092

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -291.56163

PM7_Total_Energy_ev -4108.83409

PM7_Electronic_Energy_ev -31139.72842

PM7_Dipole_Debye 34.63975

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.396

PM7_LUMO_Energy_ev 2.401

PM7_COSMO_Area_square_ang 384.81

PM7_COSMO_Volue_cubic_ang 440.35

PM7_Electron_Affinity_ev -2.401

PM7_Ionization_Energy_ev 4.396

PM7_Energy_Gap_ev 6.797

PM7_Global_Hardness_ev 3.3985

PM7_Global_Softness_ev 0.29424746211563924

PM7_Chemical_Potential_ev -0.9975

PM7_Electronigativity_ev 0.9975

PM7_Back_Donation_Energy_ev -0.849625

PM7_Electrophilicity_ev 0.14638903192584965

OPENEYE_Name (~{Z})-10-[(1~{S},2~{R},3~{R},5~{R})-2,3-dihydroxy-5-[(1~{S})-1-hydroxypropyl]cyclopentyl]dec-9-enoate

SMILES C(=CCCCCCCCC(=O)[O-])C1C(CC(C1O)O)C(CC)O

Canonical_SMILES CC[C@@H]([C@@H]1C[C@H]([C@@H]([C@H]1/C=CCCCCCCCC(=O)O)O)O)O

InChI 1/C18H32O5/c1-2-15(19)14-12-16(20)18(23)13(14)10-8-6-4-3-5-7-9-11-17(21)22/h8,10,13-16,18-20,23H,2-7,9,11-12H2,1H3,(H,21,22)/p-1/fC18H31O5/q-1

InChI_3D 1S/C18H32O5/c1-2-15(19)14-12-16(20)18(23)13(14)10-8-6-4-3-5-7-9-11-17(21)22/h8,10,13-16,18-20,23H,2-7,9,11-12H2,1H3,(H,21,22)/b10-8-/t13-,14+,15-,16+,18+/m0/s1

AuxInfo 1/1/N:9,12,15,13,17,10,16,2,14,1,11,4,5,6,18,7,3,8,23,21,19,20,22/E:(21,22)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCO-OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s1;s4s5;s4;s5s7;;s2;s3;s9;s10;s11;s13;s14;s15s16;s6s12;s3;d3;s7;s8;s18;s1;s2;s4;s4;s5;s6;s7;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s21;s22;s23;/rC:-1.6745,2.8406,0;-1.3675,3.7923,0;-6.7334,9.7259,0;;-.5007,1.5426,0;.3117,.9519,0;-1.0014,0,0;-1.3079,.9519,0;2.19,4.1976,0;-2.0383,4.534,0;-6.0627,8.9842,0;1.6891,3.3321,0;-2.709,5.2757,0;-5.3919,8.2425,0;-3.3797,6.0174,0;-4.7212,7.5008,0;-4.0505,6.7591,0;1.1882,2.4666,0;-7.7111,9.5158,0;-6.4264,10.6776,0;-.82,-1.7406,0;-2.9071,.2411,0;2.0537,1.9657,0;-2.1633,2.7356,0;-.8787,3.8973,0;.4889,-.1047,0;-.0526,-.4972,0;-.1665,1.9145,0;.7681,.7478,0;-1.4907,-.1031,0;-1.5585,1.3846,0;1.7572,4.448,0;2.4404,4.6304,0;2.6227,3.9472,0;-2.4091,4.1986,0;-1.6674,4.8694,0;-5.6918,9.3195,0;-6.4335,8.6488,0;2.1219,3.0816,0;1.2563,3.5825,0;-3.0798,4.9403,0;-2.3381,5.6111,0;-5.0211,8.5778,0;-5.7628,7.9071,0;-3.7506,5.682,0;-3.0089,6.3528,0;-4.3503,7.8361,0;-5.092,7.1654,0;-4.4213,6.4237,0;-3.6796,7.0944,0;.7555,2.717,0;-1.2248,-2.0341,0;-3.3114,.5353,0;2.0532,1.4657,0;

Duplicates ChEBI194368

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194368.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194368.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194368.sdf

Formula	C₁₈H₃₁O₅
MW	327.44
InChIKey	QFAVOSCGUOCENL-JNYHXEOINA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	55
Number_Heavy_Atoms	23
Number_Rings	1
Number_Bonds	55
Rotat_Bonds	15
Unbranched_Chain	9
Chiral_Centers	5
ONatoms	5
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.29
logP	2.4867
PSA	97.99
MR	91.3092
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-291.56163
PM7_Total_Energy_ev	-4108.83409
PM7_Electronic_Energy_ev	-31139.72842
PM7_Dipole_Debye	34.63975
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.396
PM7_LUMO_Energy_ev	2.401
PM7_COSMO_Area_square_ang	384.81
PM7_COSMO_Volue_cubic_ang	440.35
PM7_Electron_Affinity_ev	-2.401
PM7_Ionization_Energy_ev	4.396
PM7_Energy_Gap_ev	6.797
PM7_Global_Hardness_ev	3.3985
PM7_Global_Softness_ev	0.29424746211563924
PM7_Chemical_Potential_ev	-0.9975
PM7_Electronigativity_ev	0.9975
PM7_Back_Donation_Energy_ev	-0.849625
PM7_Electrophilicity_ev	0.14638903192584965
OPENEYE_Name	(~{Z})-10-[(1~{S},2~{R},3~{R},5~{R})-2,3-dihydroxy-5-[(1~{S})-1-hydroxypropyl]cyclopentyl]dec-9-enoate
SMILES	C(=CCCCCCCCC(=O)[O-])C1C(CC(C1O)O)C(CC)O
Canonical_SMILES	CC[C@@H]([C@@H]1C[C@H]([C@@H]([C@H]1/C=CCCCCCCCC(=O)O)O)O)O
InChI	1/C18H32O5/c1-2-15(19)14-12-16(20)18(23)13(14)10-8-6-4-3-5-7-9-11-17(21)22/h8,10,13-16,18-20,23H,2-7,9,11-12H2,1H3,(H,21,22)/p-1/fC18H31O5/q-1
InChI_3D	1S/C18H32O5/c1-2-15(19)14-12-16(20)18(23)13(14)10-8-6-4-3-5-7-9-11-17(21)22/h8,10,13-16,18-20,23H,2-7,9,11-12H2,1H3,(H,21,22)/b10-8-/t13-,14+,15-,16+,18+/m0/s1
AuxInfo	1/1/N:9,12,15,13,17,10,16,2,14,1,11,4,5,6,18,7,3,8,23,21,19,20,22/E:(21,22)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCO-OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s1;s4s5;s4;s5s7;;s2;s3;s9;s10;s11;s13;s14;s15s16;s6s12;s3;d3;s7;s8;s18;s1;s2;s4;s4;s5;s6;s7;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s21;s22;s23;/rC:-1.6745,2.8406,0;-1.3675,3.7923,0;-6.7334,9.7259,0;;-.5007,1.5426,0;.3117,.9519,0;-1.0014,0,0;-1.3079,.9519,0;2.19,4.1976,0;-2.0383,4.534,0;-6.0627,8.9842,0;1.6891,3.3321,0;-2.709,5.2757,0;-5.3919,8.2425,0;-3.3797,6.0174,0;-4.7212,7.5008,0;-4.0505,6.7591,0;1.1882,2.4666,0;-7.7111,9.5158,0;-6.4264,10.6776,0;-.82,-1.7406,0;-2.9071,.2411,0;2.0537,1.9657,0;-2.1633,2.7356,0;-.8787,3.8973,0;.4889,-.1047,0;-.0526,-.4972,0;-.1665,1.9145,0;.7681,.7478,0;-1.4907,-.1031,0;-1.5585,1.3846,0;1.7572,4.448,0;2.4404,4.6304,0;2.6227,3.9472,0;-2.4091,4.1986,0;-1.6674,4.8694,0;-5.6918,9.3195,0;-6.4335,8.6488,0;2.1219,3.0816,0;1.2563,3.5825,0;-3.0798,4.9403,0;-2.3381,5.6111,0;-5.0211,8.5778,0;-5.7628,7.9071,0;-3.7506,5.682,0;-3.0089,6.3528,0;-4.3503,7.8361,0;-5.092,7.1654,0;-4.4213,6.4237,0;-3.6796,7.0944,0;.7555,2.717,0;-1.2248,-2.0341,0;-3.3114,.5353,0;2.0532,1.4657,0;
Duplicates	ChEBI194368
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194368.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194368.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194368.sdf