CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184175 (98904)

Formula C₂₂H₃₈O₅

MW 382.54

InChIKey YMDDELUTDBQEMT-HXTKINSTNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 27

Number_Rings 1

Number_Bonds 65

Rotat_Bonds 18

Unbranched_Chain 8

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 3.52

logP 4.2553

PSA 94.83

MR 109.575

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -275.89228

PM7_Total_Energy_ev -4693.72045

PM7_Electronic_Energy_ev -39199.74411

PM7_Dipole_Debye 3.95775

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.154

PM7_LUMO_Energy_ev 0.399

PM7_COSMO_Area_square_ang 445.5

PM7_COSMO_Volue_cubic_ang 536.93

PM7_Electron_Affinity_ev -0.399

PM7_Ionization_Energy_ev 10.154

PM7_Energy_Gap_ev 10.553

PM7_Global_Hardness_ev 5.2765

PM7_Global_Softness_ev 0.1895195678953852

PM7_Chemical_Potential_ev -4.8775

PM7_Electronigativity_ev 4.8775

PM7_Back_Donation_Energy_ev -1.319125

PM7_Electrophilicity_ev 2.2543358523642567

OPENEYE_Name 9-[(1~{R},2~{R},3~{R})-3-hydroxy-2-[(~{E},3~{S})-3-hydroxyoct-1-enyl]-5-oxo-cyclopentyl]nonanoic acid

SMILES C1(=O)CC(C(C1CCCCCCCCC(=O)O)C=CC(CCCCC)O)O

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

InChI 1/C22H38O5/c1-2-3-8-11-17(23)14-15-19-18(20(24)16-21(19)25)12-9-6-4-5-7-10-13-22(26)27/h14-15,17-19,21,23,25H,2-13,16H2,1H3,(H,26,27)/f/h26H

InChI_3D 1S/C22H38O5/c1-2-3-8-11-17(23)14-15-19-18(20(24)16-21(19)25)12-9-6-4-5-7-10-13-22(26)27/h14-15,17-19,21,23,25H,2-13,16H2,1H3,(H,26,27)/b15-14+/t17-,18+,19+,21+/m0/s1

AuxInfo 1/1/N:9,12,15,19,18,17,16,20,14,13,21,11,10,3,2,5,22,6,7,1,8,4,27,23,26,24,25/E:(26,27)/F:9,12,15,19,18,17,16,20,14,13,21,11,10,3,2,5,22,6,7,1,8,4,27,23,26,25,24/rA:65cCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w2;;s1;s1;s2s6;s5s7;;s4;s6;s9;s10;s11;s12;s13;s14;s16;s17s18;s15;s20;s3s21;d1;d4;s4;s8;s22;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;s18;s19;s19;s20;s20;s21;s21;s22;s25;s26;s27;/rC:;-1.6745,2.8406,0;-1.3675,3.7923,0;9.2122,-3.0285,0;-1.0014,0,0;.3117,.9519,0;-.5007,1.5426,0;-1.3079,.9519,0;-5.3919,8.2425,0;8.2993,-2.6202,0;1.9092,.2375,0;-4.7212,7.5008,0;7.3865,-2.212,0;2.8221,-.1708,0;-4.0505,6.7591,0;6.4736,-1.8037,0;3.735,-.579,0;5.5607,-1.3955,0;4.6479,-.9872,0;-3.3797,6.0174,0;-2.709,5.2757,0;-2.0383,4.534,0;.5869,-.8097,0;9.3151,-4.0231,0;10.0222,-2.442,0;-2.9071,.2411,0;-1.2966,5.2047,0;-2.1633,2.7356,0;-.8787,3.8973,0;-.9496,-.4973,0;-1.4907,-.1031,0;.5621,1.3847,0;-.1665,1.9145,0;-1.5585,1.3846,0;-5.7628,7.9071,0;-5.0211,8.5778,0;-5.7273,8.6133,0;8.0952,-3.0766,0;8.5035,-2.1638,0;2.1134,.6939,0;1.7051,-.219,0;-4.3504,7.8361,0;-5.092,7.1654,0;7.1824,-2.6684,0;7.5906,-1.7555,0;3.0262,.2857,0;2.618,-.6272,0;-3.6796,7.0944,0;-4.4213,6.4237,0;6.2695,-2.2602,0;6.6777,-1.3473,0;3.9391,-.1226,0;3.5309,-1.0354,0;5.3566,-1.8519,0;5.7648,-.9391,0;4.852,-.5308,0;4.4437,-1.4437,0;-3.0089,6.3528,0;-3.7506,5.682,0;-2.3381,5.6111,0;-3.0798,4.9403,0;-2.4091,4.1986,0;10.4786,-2.6461,0;-3.3114,.5353,0;-.8207,5.0512,0;

Duplicates ChEBI184175;ChEBI194263_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184175.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184175.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184175.sdf

Formula	C₂₂H₃₈O₅
MW	382.54
InChIKey	YMDDELUTDBQEMT-HXTKINSTNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	27
Number_Rings	1
Number_Bonds	65
Rotat_Bonds	18
Unbranched_Chain	8
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	3.52
logP	4.2553
PSA	94.83
MR	109.575
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-275.89228
PM7_Total_Energy_ev	-4693.72045
PM7_Electronic_Energy_ev	-39199.74411
PM7_Dipole_Debye	3.95775
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.154
PM7_LUMO_Energy_ev	0.399
PM7_COSMO_Area_square_ang	445.5
PM7_COSMO_Volue_cubic_ang	536.93
PM7_Electron_Affinity_ev	-0.399
PM7_Ionization_Energy_ev	10.154
PM7_Energy_Gap_ev	10.553
PM7_Global_Hardness_ev	5.2765
PM7_Global_Softness_ev	0.1895195678953852
PM7_Chemical_Potential_ev	-4.8775
PM7_Electronigativity_ev	4.8775
PM7_Back_Donation_Energy_ev	-1.319125
PM7_Electrophilicity_ev	2.2543358523642567
OPENEYE_Name	9-[(1~{R},2~{R},3~{R})-3-hydroxy-2-[(~{E},3~{S})-3-hydroxyoct-1-enyl]-5-oxo-cyclopentyl]nonanoic acid
SMILES	C1(=O)CC(C(C1CCCCCCCCC(=O)O)C=CC(CCCCC)O)O
Canonical_SMILES	CCCCC[C@@H](/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCCCC(=O)O)O
InChI	1/C22H38O5/c1-2-3-8-11-17(23)14-15-19-18(20(24)16-21(19)25)12-9-6-4-5-7-10-13-22(26)27/h14-15,17-19,21,23,25H,2-13,16H2,1H3,(H,26,27)/f/h26H
InChI_3D	1S/C22H38O5/c1-2-3-8-11-17(23)14-15-19-18(20(24)16-21(19)25)12-9-6-4-5-7-10-13-22(26)27/h14-15,17-19,21,23,25H,2-13,16H2,1H3,(H,26,27)/b15-14+/t17-,18+,19+,21+/m0/s1
AuxInfo	1/1/N:9,12,15,19,18,17,16,20,14,13,21,11,10,3,2,5,22,6,7,1,8,4,27,23,26,24,25/E:(26,27)/F:9,12,15,19,18,17,16,20,14,13,21,11,10,3,2,5,22,6,7,1,8,4,27,23,26,25,24/rA:65cCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w2;;s1;s1;s2s6;s5s7;;s4;s6;s9;s10;s11;s12;s13;s14;s16;s17s18;s15;s20;s3s21;d1;d4;s4;s8;s22;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;s18;s19;s19;s20;s20;s21;s21;s22;s25;s26;s27;/rC:;-1.6745,2.8406,0;-1.3675,3.7923,0;9.2122,-3.0285,0;-1.0014,0,0;.3117,.9519,0;-.5007,1.5426,0;-1.3079,.9519,0;-5.3919,8.2425,0;8.2993,-2.6202,0;1.9092,.2375,0;-4.7212,7.5008,0;7.3865,-2.212,0;2.8221,-.1708,0;-4.0505,6.7591,0;6.4736,-1.8037,0;3.735,-.579,0;5.5607,-1.3955,0;4.6479,-.9872,0;-3.3797,6.0174,0;-2.709,5.2757,0;-2.0383,4.534,0;.5869,-.8097,0;9.3151,-4.0231,0;10.0222,-2.442,0;-2.9071,.2411,0;-1.2966,5.2047,0;-2.1633,2.7356,0;-.8787,3.8973,0;-.9496,-.4973,0;-1.4907,-.1031,0;.5621,1.3847,0;-.1665,1.9145,0;-1.5585,1.3846,0;-5.7628,7.9071,0;-5.0211,8.5778,0;-5.7273,8.6133,0;8.0952,-3.0766,0;8.5035,-2.1638,0;2.1134,.6939,0;1.7051,-.219,0;-4.3504,7.8361,0;-5.092,7.1654,0;7.1824,-2.6684,0;7.5906,-1.7555,0;3.0262,.2857,0;2.618,-.6272,0;-3.6796,7.0944,0;-4.4213,6.4237,0;6.2695,-2.2602,0;6.6777,-1.3473,0;3.9391,-.1226,0;3.5309,-1.0354,0;5.3566,-1.8519,0;5.7648,-.9391,0;4.852,-.5308,0;4.4437,-1.4437,0;-3.0089,6.3528,0;-3.7506,5.682,0;-2.3381,5.6111,0;-3.0798,4.9403,0;-2.4091,4.1986,0;10.4786,-2.6461,0;-3.3114,.5353,0;-.8207,5.0512,0;
Duplicates	ChEBI184175;ChEBI194263_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184175.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184175.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184175.sdf