CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185645 (100250)

Formula C₁₈H₃₀O₅

MW 326.43

InChIKey MUKVIZSNYWHGCM-QWOVJGMINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 23

Number_Rings 1

Number_Bonds 53

Rotat_Bonds 14

Unbranched_Chain 7

Chiral_Centers 4

ONatoms 5

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.78

logP 2.6949

PSA 94.83

MR 90.3474

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -252.49256

PM7_Total_Energy_ev -4093.83088

PM7_Electronic_Energy_ev -30382.07089

PM7_Dipole_Debye 4.43711

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.058

PM7_LUMO_Energy_ev 0.201

PM7_COSMO_Area_square_ang 387.87

PM7_COSMO_Volue_cubic_ang 439.92

PM7_Electron_Affinity_ev -0.201

PM7_Ionization_Energy_ev 10.058

PM7_Energy_Gap_ev 10.259

PM7_Global_Hardness_ev 5.1295

PM7_Global_Softness_ev 0.19495077492933036

PM7_Chemical_Potential_ev -4.9285

PM7_Electronigativity_ev 4.9285

PM7_Back_Donation_Energy_ev -1.282375

PM7_Electrophilicity_ev 2.36768810312896

OPENEYE_Name 8-[(1~{S},2~{R},5~{S})-5-hydroxy-2-[(~{E},3~{R})-3-hydroxypent-1-enyl]-3-oxo-cyclopentyl]octanoic acid

SMILES C1(=O)CC(C(C1C=CC(CC)O)CCCCCCCC(=O)O)O

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

InChI 1/C18H30O5/c1-2-13(19)10-11-15-14(16(20)12-17(15)21)8-6-4-3-5-7-9-18(22)23/h10-11,13-16,19-20H,2-9,12H2,1H3,(H,22,23)/f/h22H

InChI_3D 1S/C18H30O5/c1-2-13(19)10-11-15-14(16(20)12-17(15)21)8-6-4-3-5-7-9-18(22)23/h10-11,13-16,19-20H,2-9,12H2,1H3,(H,22,23)/b11-10+/t13-,14+,15-,16+/m1/s1

AuxInfo 1/1/N:9,12,17,16,15,14,13,11,10,3,2,5,18,7,6,8,1,4,23,22,19,20,21/E:(22,23)/F:9,12,17,16,15,14,13,11,10,3,2,5,18,7,6,8,1,4,23,22,19,21,20/rA:53cCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w2;;s1;s1s2;s6;s5s7;;s4;s7;s9;s10;s11;s13;s14;s15s16;s3s12;d1;d4;s4;s8;s18;s2;s3;s5;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:;1.1882,2.4666,0;2.1882,2.4656,0;-6.3696,8.0325,0;-1.0014,0,0;.3117,.9519,0;-.5007,1.5426,0;-1.3079,.9519,0;3.6908,5.0621,0;-5.6989,7.2908,0;-1.6745,2.8406,0;3.19,4.1966,0;-5.0282,6.5491,0;-2.3452,3.5823,0;-4.3574,5.8074,0;-3.016,4.324,0;-3.6867,5.0657,0;2.6891,3.3311,0;.5869,-.8097,0;-6.0627,8.9842,0;-7.3473,7.8224,0;-2.9071,.2411,0;3.5546,2.8302,0;.9387,2.8998,0;2.4378,2.0323,0;-.9496,-.4973,0;-1.4907,-.1031,0;.7681,.7478,0;-.1665,1.9145,0;-1.5585,1.3846,0;3.2581,5.3126,0;4.1236,4.8117,0;3.9413,5.4949,0;-5.328,7.6261,0;-6.0697,6.9554,0;-2.0453,2.5052,0;-1.3036,3.1759,0;3.6227,3.9462,0;2.7572,4.447,0;-4.6573,6.8844,0;-5.399,6.2137,0;-2.7161,3.2469,0;-1.9744,3.9176,0;-3.9866,6.1427,0;-4.7283,5.472,0;-3.3868,3.9886,0;-2.6451,4.6593,0;-3.3158,5.401,0;-4.0575,4.7303,0;2.2563,3.5815,0;-7.6827,8.1933,0;-3.3114,.5353,0;3.5541,2.3302,0;

Duplicates ChEBI185645

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185645.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185645.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185645.sdf

Formula	C₁₈H₃₀O₅
MW	326.43
InChIKey	MUKVIZSNYWHGCM-QWOVJGMINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	23
Number_Rings	1
Number_Bonds	53
Rotat_Bonds	14
Unbranched_Chain	7
Chiral_Centers	4
ONatoms	5
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.78
logP	2.6949
PSA	94.83
MR	90.3474
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-252.49256
PM7_Total_Energy_ev	-4093.83088
PM7_Electronic_Energy_ev	-30382.07089
PM7_Dipole_Debye	4.43711
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.058
PM7_LUMO_Energy_ev	0.201
PM7_COSMO_Area_square_ang	387.87
PM7_COSMO_Volue_cubic_ang	439.92
PM7_Electron_Affinity_ev	-0.201
PM7_Ionization_Energy_ev	10.058
PM7_Energy_Gap_ev	10.259
PM7_Global_Hardness_ev	5.1295
PM7_Global_Softness_ev	0.19495077492933036
PM7_Chemical_Potential_ev	-4.9285
PM7_Electronigativity_ev	4.9285
PM7_Back_Donation_Energy_ev	-1.282375
PM7_Electrophilicity_ev	2.36768810312896
OPENEYE_Name	8-[(1~{S},2~{R},5~{S})-5-hydroxy-2-[(~{E},3~{R})-3-hydroxypent-1-enyl]-3-oxo-cyclopentyl]octanoic acid
SMILES	C1(=O)CC(C(C1C=CC(CC)O)CCCCCCCC(=O)O)O
Canonical_SMILES	CC[C@H](/C=C/[C@H]1C(=O)C[C@@H]([C@H]1CCCCCCCC(=O)O)O)O
InChI	1/C18H30O5/c1-2-13(19)10-11-15-14(16(20)12-17(15)21)8-6-4-3-5-7-9-18(22)23/h10-11,13-16,19-20H,2-9,12H2,1H3,(H,22,23)/f/h22H
InChI_3D	1S/C18H30O5/c1-2-13(19)10-11-15-14(16(20)12-17(15)21)8-6-4-3-5-7-9-18(22)23/h10-11,13-16,19-20H,2-9,12H2,1H3,(H,22,23)/b11-10+/t13-,14+,15-,16+/m1/s1
AuxInfo	1/1/N:9,12,17,16,15,14,13,11,10,3,2,5,18,7,6,8,1,4,23,22,19,20,21/E:(22,23)/F:9,12,17,16,15,14,13,11,10,3,2,5,18,7,6,8,1,4,23,22,19,21,20/rA:53cCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w2;;s1;s1s2;s6;s5s7;;s4;s7;s9;s10;s11;s13;s14;s15s16;s3s12;d1;d4;s4;s8;s18;s2;s3;s5;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:;1.1882,2.4666,0;2.1882,2.4656,0;-6.3696,8.0325,0;-1.0014,0,0;.3117,.9519,0;-.5007,1.5426,0;-1.3079,.9519,0;3.6908,5.0621,0;-5.6989,7.2908,0;-1.6745,2.8406,0;3.19,4.1966,0;-5.0282,6.5491,0;-2.3452,3.5823,0;-4.3574,5.8074,0;-3.016,4.324,0;-3.6867,5.0657,0;2.6891,3.3311,0;.5869,-.8097,0;-6.0627,8.9842,0;-7.3473,7.8224,0;-2.9071,.2411,0;3.5546,2.8302,0;.9387,2.8998,0;2.4378,2.0323,0;-.9496,-.4973,0;-1.4907,-.1031,0;.7681,.7478,0;-.1665,1.9145,0;-1.5585,1.3846,0;3.2581,5.3126,0;4.1236,4.8117,0;3.9413,5.4949,0;-5.328,7.6261,0;-6.0697,6.9554,0;-2.0453,2.5052,0;-1.3036,3.1759,0;3.6227,3.9462,0;2.7572,4.447,0;-4.6573,6.8844,0;-5.399,6.2137,0;-2.7161,3.2469,0;-1.9744,3.9176,0;-3.9866,6.1427,0;-4.7283,5.472,0;-3.3868,3.9886,0;-2.6451,4.6593,0;-3.3158,5.401,0;-4.0575,4.7303,0;2.2563,3.5815,0;-7.6827,8.1933,0;-3.3114,.5353,0;3.5541,2.3302,0;
Duplicates	ChEBI185645
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185645.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185645.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185645.sdf