CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185979 (100555)

Formula C₂₀H₃₂O₆

MW 368.47

InChIKey RGQICUMNQVAHES-MPIMZMORNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 26

Number_Rings 1

Number_Bonds 58

Rotat_Bonds 16

Unbranched_Chain 6

Chiral_Centers 4

ONatoms 6

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.08

logP 3.7484

PSA 104.06

MR 100.982

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -221.58775

PM7_Total_Energy_ev -4658.57817

PM7_Electronic_Energy_ev -39757.74036

PM7_Dipole_Debye 2.35352

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.843

PM7_LUMO_Energy_ev 0.579

PM7_COSMO_Area_square_ang 384.09

PM7_COSMO_Volue_cubic_ang 494.04

PM7_Electron_Affinity_ev -0.579

PM7_Ionization_Energy_ev 9.843

PM7_Energy_Gap_ev 10.422

PM7_Global_Hardness_ev 5.211

PM7_Global_Softness_ev 0.19190174630589138

PM7_Chemical_Potential_ev -4.632

PM7_Electronigativity_ev 4.632

PM7_Back_Donation_Energy_ev -1.30275

PM7_Electrophilicity_ev 2.058666666666667

OPENEYE_Name (~{Z})-7-[(1~{R},2~{R},3~{R})-2-[(~{E},3~{S})-3-hydroperoxyoct-1-enyl]-3-hydroxy-5-oxo-cyclopentyl]hept-5-enoic acid

SMILES C1(=O)CC(C(C1CC=CCCCC(=O)O)C=CC(CCCCC)OO)O

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

InChI 1/C20H32O6/c1-2-3-6-9-15(26-25)12-13-17-16(18(21)14-19(17)22)10-7-4-5-8-11-20(23)24/h4,7,12-13,15-17,19,22,25H,2-3,5-6,8-11,14H2,1H3,(H,23,24)/f/h23H

InChI_3D 1S/C20H32O6/c1-2-3-6-9-15(26-25)12-13-17-16(18(21)14-19(17)22)10-7-4-5-8-11-20(23)24/h4,7,12-13,15-17,19,22,25H,2-3,5-6,8-11,14H2,1H3,(H,23,24)/b7-4-,13-12+/t15-,16+,17+,19+/m0/s1

AuxInfo 1/1/N:11,15,17,5,13,18,4,16,19,12,14,3,2,7,20,8,9,1,10,6,21,24,22,23,25,26/E:(23,24)/F:11,15,17,5,13,18,4,16,19,12,14,3,2,7,20,8,9,1,10,6,21,24,23,22,25,26/rA:58cCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w2;;w4;;s1;s1;s2s8;s7s9;;s4s8;s5;s6;s11;s13s14;s15;s17;s18;s3s19;d1;d6;s6;s10;;s20s25;s2;s3;s4;s5;s7;s7;s8;s9;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s23;s24;s25;/rC:;-1.6745,2.8406,0;-1.3675,3.7923,0;2.8221,-.1708,0;2.925,-1.1655,0;6.5765,-2.7984,0;-1.0014,0,0;.3117,.9519,0;-.5007,1.5426,0;-1.3079,.9519,0;-5.3919,8.2425,0;1.9092,.2375,0;3.8379,-1.5737,0;5.6636,-2.3902,0;-4.7212,7.5008,0;4.7507,-1.9819,0;-4.0505,6.7591,0;-3.3797,6.0174,0;-2.709,5.2757,0;-2.0383,4.534,0;.5869,-.8097,0;6.6794,-3.7931,0;7.3865,-2.212,0;-2.9071,.2411,0;-3.7317,4.1702,0;-2.78,3.8633,0;-2.1633,2.7356,0;-.8787,3.8973,0;3.2271,.1225,0;2.52,-1.4587,0;-.9496,-.4973,0;-1.4907,-.1031,0;.5621,1.3847,0;-.1665,1.9145,0;-1.5585,1.3846,0;-5.0211,8.5778,0;-5.7628,7.9071,0;-5.7273,8.6133,0;1.7051,-.219,0;2.1134,.6939,0;4.042,-1.1173,0;3.6337,-2.0301,0;5.4595,-2.8466,0;5.8677,-1.9337,0;-4.3503,7.8361,0;-5.092,7.1654,0;4.9549,-1.5255,0;4.5466,-2.4384,0;-3.6796,7.0944,0;-4.4213,6.4237,0;-3.0089,6.3528,0;-3.7506,5.682,0;-2.3381,5.6111,0;-3.0798,4.9403,0;-1.6674,4.8694,0;7.8429,-2.4161,0;-3.3114,.5353,0;-4.1025,3.8348,0;

Duplicates ChEBI185979

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185979.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185979.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185979.sdf

Formula	C₂₀H₃₂O₆
MW	368.47
InChIKey	RGQICUMNQVAHES-MPIMZMORNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	26
Number_Rings	1
Number_Bonds	58
Rotat_Bonds	16
Unbranched_Chain	6
Chiral_Centers	4
ONatoms	6
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.08
logP	3.7484
PSA	104.06
MR	100.982
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-221.58775
PM7_Total_Energy_ev	-4658.57817
PM7_Electronic_Energy_ev	-39757.74036
PM7_Dipole_Debye	2.35352
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.843
PM7_LUMO_Energy_ev	0.579
PM7_COSMO_Area_square_ang	384.09
PM7_COSMO_Volue_cubic_ang	494.04
PM7_Electron_Affinity_ev	-0.579
PM7_Ionization_Energy_ev	9.843
PM7_Energy_Gap_ev	10.422
PM7_Global_Hardness_ev	5.211
PM7_Global_Softness_ev	0.19190174630589138
PM7_Chemical_Potential_ev	-4.632
PM7_Electronigativity_ev	4.632
PM7_Back_Donation_Energy_ev	-1.30275
PM7_Electrophilicity_ev	2.058666666666667
OPENEYE_Name	(~{Z})-7-[(1~{R},2~{R},3~{R})-2-[(~{E},3~{S})-3-hydroperoxyoct-1-enyl]-3-hydroxy-5-oxo-cyclopentyl]hept-5-enoic acid
SMILES	C1(=O)CC(C(C1CC=CCCCC(=O)O)C=CC(CCCCC)OO)O
Canonical_SMILES	CCCCC[C@@H](/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=CCCCC(=O)O)OO
InChI	1/C20H32O6/c1-2-3-6-9-15(26-25)12-13-17-16(18(21)14-19(17)22)10-7-4-5-8-11-20(23)24/h4,7,12-13,15-17,19,22,25H,2-3,5-6,8-11,14H2,1H3,(H,23,24)/f/h23H
InChI_3D	1S/C20H32O6/c1-2-3-6-9-15(26-25)12-13-17-16(18(21)14-19(17)22)10-7-4-5-8-11-20(23)24/h4,7,12-13,15-17,19,22,25H,2-3,5-6,8-11,14H2,1H3,(H,23,24)/b7-4-,13-12+/t15-,16+,17+,19+/m0/s1
AuxInfo	1/1/N:11,15,17,5,13,18,4,16,19,12,14,3,2,7,20,8,9,1,10,6,21,24,22,23,25,26/E:(23,24)/F:11,15,17,5,13,18,4,16,19,12,14,3,2,7,20,8,9,1,10,6,21,24,23,22,25,26/rA:58cCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w2;;w4;;s1;s1;s2s8;s7s9;;s4s8;s5;s6;s11;s13s14;s15;s17;s18;s3s19;d1;d6;s6;s10;;s20s25;s2;s3;s4;s5;s7;s7;s8;s9;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s23;s24;s25;/rC:;-1.6745,2.8406,0;-1.3675,3.7923,0;2.8221,-.1708,0;2.925,-1.1655,0;6.5765,-2.7984,0;-1.0014,0,0;.3117,.9519,0;-.5007,1.5426,0;-1.3079,.9519,0;-5.3919,8.2425,0;1.9092,.2375,0;3.8379,-1.5737,0;5.6636,-2.3902,0;-4.7212,7.5008,0;4.7507,-1.9819,0;-4.0505,6.7591,0;-3.3797,6.0174,0;-2.709,5.2757,0;-2.0383,4.534,0;.5869,-.8097,0;6.6794,-3.7931,0;7.3865,-2.212,0;-2.9071,.2411,0;-3.7317,4.1702,0;-2.78,3.8633,0;-2.1633,2.7356,0;-.8787,3.8973,0;3.2271,.1225,0;2.52,-1.4587,0;-.9496,-.4973,0;-1.4907,-.1031,0;.5621,1.3847,0;-.1665,1.9145,0;-1.5585,1.3846,0;-5.0211,8.5778,0;-5.7628,7.9071,0;-5.7273,8.6133,0;1.7051,-.219,0;2.1134,.6939,0;4.042,-1.1173,0;3.6337,-2.0301,0;5.4595,-2.8466,0;5.8677,-1.9337,0;-4.3503,7.8361,0;-5.092,7.1654,0;4.9549,-1.5255,0;4.5466,-2.4384,0;-3.6796,7.0944,0;-4.4213,6.4237,0;-3.0089,6.3528,0;-3.7506,5.682,0;-2.3381,5.6111,0;-3.0798,4.9403,0;-1.6674,4.8694,0;7.8429,-2.4161,0;-3.3114,.5353,0;-4.1025,3.8348,0;
Duplicates	ChEBI185979
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185979.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185979.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185979.sdf