CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15548 (4960)

Formula C₂₀H₃₂O₅

MW 352.47

InChIKey VXPBDCBTMSKCKZ-LQFNOIFHNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 25

Number_Rings 1

Number_Bonds 57

Rotat_Bonds 15

Unbranched_Chain 6

Chiral_Centers 3

ONatoms 5

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.54

logP 3.6833

PSA 91.67

MR 98.9996

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -251.66878

PM7_Total_Energy_ev -4366.68549

PM7_Electronic_Energy_ev -32436.76015

PM7_Dipole_Debye 2.32068

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.132

PM7_LUMO_Energy_ev -0.314

PM7_COSMO_Area_square_ang 434.78

PM7_COSMO_Volue_cubic_ang 468.1

PM7_Electron_Affinity_ev 0.314

PM7_Ionization_Energy_ev 10.132

PM7_Energy_Gap_ev 9.818

PM7_Global_Hardness_ev 4.909

PM7_Global_Softness_ev 0.20370747606437156

PM7_Chemical_Potential_ev -5.223

PM7_Electronigativity_ev 5.223

PM7_Back_Donation_Energy_ev -1.22725

PM7_Electrophilicity_ev 2.7785423711550212

OPENEYE_Name 7-[(1~{R},2~{R},3~{R})-3-hydroxy-5-oxo-2-[(~{E})-3-oxooct-1-enyl]cyclopentyl]heptanoic acid

SMILES C1(=O)CC(C(C1CCCCCCC(=O)O)C=CC(=O)CCCCC)O

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

InChI 1/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,16-17,19,23H,2-11,14H2,1H3,(H,24,25)/f/h24H

InChI_3D 1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,16-17,19,23H,2-11,14H2,1H3,(H,24,25)/b13-12+/t16-,17-,19-/m1/s1

AuxInfo 1/1/N:10,14,18,20,19,15,17,16,11,13,12,2,3,6,4,7,8,1,9,5,22,21,25,23,24/E:(24,25)/F:10,14,18,20,19,15,17,16,11,13,12,2,3,6,4,7,8,1,9,5,22,21,25,24,23/rA:57cCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w2;s2;;s1;s1;s3s7;s6s8;;s4;s5;s7;s10;s11;s12;s13;s14s15;s16;s17s19;d1;d4;d5;s5;s9;s2;s3;s6;s6;s7;s8;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s24;s25;/rC:;-1.3675,3.7923,0;-1.6745,2.8406,0;-2.0383,4.534,0;7.3865,-2.212,0;-1.0014,0,0;.3117,.9519,0;-.5007,1.5426,0;-1.3079,.9519,0;-6.9267,3.4839,0;-3.016,4.324,0;6.4736,-1.8037,0;1.9092,.2375,0;-5.949,3.6939,0;-3.9937,4.1139,0;5.5607,-1.3955,0;2.8221,-.1708,0;-4.9713,3.9039,0;4.6479,-.9872,0;3.735,-.579,0;.5869,-.8097,0;-1.7313,5.4857,0;7.4894,-3.2067,0;8.1965,-1.6255,0;-2.9071,.2411,0;-.8787,3.8973,0;-2.1633,2.7356,0;-.9496,-.4973,0;-1.4907,-.1031,0;.5621,1.3847,0;-.1665,1.9145,0;-1.5585,1.3846,0;-7.0318,3.9727,0;-6.8217,2.995,0;-7.4156,3.3789,0;-3.121,4.8128,0;-2.9109,3.8351,0;6.2695,-2.2602,0;6.6777,-1.3473,0;2.1134,.6939,0;1.7051,-.219,0;-5.844,3.205,0;-6.0541,4.1827,0;-4.0987,4.6028,0;-3.8886,3.6251,0;5.3566,-1.8519,0;5.7648,-.9391,0;3.0262,.2857,0;2.618,-.6272,0;-4.8663,3.4151,0;-5.0764,4.3928,0;4.4437,-1.4437,0;4.852,-.5308,0;3.9391,-.1226,0;3.5309,-1.0354,0;8.6529,-1.8296,0;-3.3114,.5353,0;

Duplicates ChEBI15548

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15548.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15548.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15548.sdf

Formula	C₂₀H₃₂O₅
MW	352.47
InChIKey	VXPBDCBTMSKCKZ-LQFNOIFHNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	25
Number_Rings	1
Number_Bonds	57
Rotat_Bonds	15
Unbranched_Chain	6
Chiral_Centers	3
ONatoms	5
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.54
logP	3.6833
PSA	91.67
MR	98.9996
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-251.66878
PM7_Total_Energy_ev	-4366.68549
PM7_Electronic_Energy_ev	-32436.76015
PM7_Dipole_Debye	2.32068
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.132
PM7_LUMO_Energy_ev	-0.314
PM7_COSMO_Area_square_ang	434.78
PM7_COSMO_Volue_cubic_ang	468.1
PM7_Electron_Affinity_ev	0.314
PM7_Ionization_Energy_ev	10.132
PM7_Energy_Gap_ev	9.818
PM7_Global_Hardness_ev	4.909
PM7_Global_Softness_ev	0.20370747606437156
PM7_Chemical_Potential_ev	-5.223
PM7_Electronigativity_ev	5.223
PM7_Back_Donation_Energy_ev	-1.22725
PM7_Electrophilicity_ev	2.7785423711550212
OPENEYE_Name	7-[(1~{R},2~{R},3~{R})-3-hydroxy-5-oxo-2-[(~{E})-3-oxooct-1-enyl]cyclopentyl]heptanoic acid
SMILES	C1(=O)CC(C(C1CCCCCCC(=O)O)C=CC(=O)CCCCC)O
Canonical_SMILES	CCCCCC(=O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O
InChI	1/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,16-17,19,23H,2-11,14H2,1H3,(H,24,25)/f/h24H
InChI_3D	1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,16-17,19,23H,2-11,14H2,1H3,(H,24,25)/b13-12+/t16-,17-,19-/m1/s1
AuxInfo	1/1/N:10,14,18,20,19,15,17,16,11,13,12,2,3,6,4,7,8,1,9,5,22,21,25,23,24/E:(24,25)/F:10,14,18,20,19,15,17,16,11,13,12,2,3,6,4,7,8,1,9,5,22,21,25,24,23/rA:57cCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w2;s2;;s1;s1;s3s7;s6s8;;s4;s5;s7;s10;s11;s12;s13;s14s15;s16;s17s19;d1;d4;d5;s5;s9;s2;s3;s6;s6;s7;s8;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s24;s25;/rC:;-1.3675,3.7923,0;-1.6745,2.8406,0;-2.0383,4.534,0;7.3865,-2.212,0;-1.0014,0,0;.3117,.9519,0;-.5007,1.5426,0;-1.3079,.9519,0;-6.9267,3.4839,0;-3.016,4.324,0;6.4736,-1.8037,0;1.9092,.2375,0;-5.949,3.6939,0;-3.9937,4.1139,0;5.5607,-1.3955,0;2.8221,-.1708,0;-4.9713,3.9039,0;4.6479,-.9872,0;3.735,-.579,0;.5869,-.8097,0;-1.7313,5.4857,0;7.4894,-3.2067,0;8.1965,-1.6255,0;-2.9071,.2411,0;-.8787,3.8973,0;-2.1633,2.7356,0;-.9496,-.4973,0;-1.4907,-.1031,0;.5621,1.3847,0;-.1665,1.9145,0;-1.5585,1.3846,0;-7.0318,3.9727,0;-6.8217,2.995,0;-7.4156,3.3789,0;-3.121,4.8128,0;-2.9109,3.8351,0;6.2695,-2.2602,0;6.6777,-1.3473,0;2.1134,.6939,0;1.7051,-.219,0;-5.844,3.205,0;-6.0541,4.1827,0;-4.0987,4.6028,0;-3.8886,3.6251,0;5.3566,-1.8519,0;5.7648,-.9391,0;3.0262,.2857,0;2.618,-.6272,0;-4.8663,3.4151,0;-5.0764,4.3928,0;4.4437,-1.4437,0;4.852,-.5308,0;3.9391,-.1226,0;3.5309,-1.0354,0;8.6529,-1.8296,0;-3.3114,.5353,0;
Duplicates	ChEBI15548
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15548.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15548.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15548.sdf