CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185654 (100255)

Formula C₂₀H₃₂O₆

MW 368.47

InChIKey BGTZBKUZEYECKP-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 1.32

logP 3.7484

PSA 104.06

MR 100.982

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -221.17744

PM7_Total_Energy_ev -4658.56519

PM7_Electronic_Energy_ev -39849.05394

PM7_Dipole_Debye 6.62623

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.645

PM7_LUMO_Energy_ev 0.571

PM7_COSMO_Area_square_ang 384.14

PM7_COSMO_Volue_cubic_ang 496.65

PM7_Electron_Affinity_ev -0.571

PM7_Ionization_Energy_ev 9.645

PM7_Energy_Gap_ev 10.216

PM7_Global_Hardness_ev 5.108

PM7_Global_Softness_ev 0.19577133907595928

PM7_Chemical_Potential_ev -4.537

PM7_Electronigativity_ev 4.537

PM7_Back_Donation_Energy_ev -1.277

PM7_Electrophilicity_ev 2.0149147415818325

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

SMILES C1(=O)CC(C(C1C=CC(CCCCC)OO)CC=CCCCC(=O)O)O

Canonical_SMILES CCCCC[C@@H](/C=C/[C@H]1C(=O)C[C@@H]([C@@H]1C/C=CCCCC(=O)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/h4,7,12-13,15-18,21,25H,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/h4,7,12-13,15-18,21,25H,2-3,5-6,8-11,14H2,1H3,(H,23,24)/b7-4-,13-12+/t15-,16+,17+,18-/m0/s1

AuxInfo 1/1/N:11,15,17,5,13,18,4,16,19,12,14,3,2,7,20,9,8,10,1,6,24,21,22,23,25,26/E:(23,24)/F:11,15,17,5,13,18,4,16,19,12,14,3,2,7,20,9,8,10,1,6,24,21,23,22,25,26/rA:58cCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w2;;w4;;s1;s1s2;s8;s7s9;;s4s9;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:;.8126,1.8174,0;1.8126,1.8164,0;-2.3452,3.5823,0;-2.0383,4.534,0;-4.7212,7.5008,0;-1.0014,0,0;.3117,.9519,0;-.5007,1.5426,0;-1.3079,.9519,0;4.8178,7.0095,0;-1.6745,2.8406,0;-2.709,5.2757,0;-4.0505,6.7591,0;4.3169,6.144,0;-3.3797,6.0174,0;3.8161,5.2785,0;3.3152,4.413,0;2.8143,3.5475,0;2.3134,2.6819,0;.5869,-.8097,0;-4.4142,8.4525,0;-5.6989,7.2908,0;-2.9071,.2411,0;1.4489,4.1828,0;1.4479,3.1828,0;.563,2.2507,0;2.0621,1.3831,0;-2.8341,3.4773,0;-1.5494,4.639,0;-.9496,-.4973,0;-1.4907,-.1031,0;.7681,.7478,0;-.1665,1.9145,0;-1.5585,1.3846,0;4.385,7.26,0;5.2506,6.7591,0;5.0682,7.4423,0;-1.3036,3.1759,0;-2.0453,2.5052,0;-3.0798,4.9403,0;-2.3381,5.6111,0;-3.6796,7.0944,0;-4.4213,6.4237,0;4.7497,5.8936,0;3.8842,6.3945,0;-3.7506,5.682,0;-3.0089,6.3528,0;4.2488,5.0281,0;3.3833,5.5289,0;3.7479,4.1625,0;2.8824,4.6634,0;3.2471,3.297,0;2.3816,3.7979,0;2.7462,2.4315,0;-6.0343,7.6616,0;-3.3114,.5353,0;1.0162,4.4332,0;

Duplicates ChEBI185654

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185654.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185654.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185654.sdf

Formula	C₂₀H₃₂O₆
MW	368.47
InChIKey	BGTZBKUZEYECKP-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	1.32
logP	3.7484
PSA	104.06
MR	100.982
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-221.17744
PM7_Total_Energy_ev	-4658.56519
PM7_Electronic_Energy_ev	-39849.05394
PM7_Dipole_Debye	6.62623
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.645
PM7_LUMO_Energy_ev	0.571
PM7_COSMO_Area_square_ang	384.14
PM7_COSMO_Volue_cubic_ang	496.65
PM7_Electron_Affinity_ev	-0.571
PM7_Ionization_Energy_ev	9.645
PM7_Energy_Gap_ev	10.216
PM7_Global_Hardness_ev	5.108
PM7_Global_Softness_ev	0.19577133907595928
PM7_Chemical_Potential_ev	-4.537
PM7_Electronigativity_ev	4.537
PM7_Back_Donation_Energy_ev	-1.277
PM7_Electrophilicity_ev	2.0149147415818325
OPENEYE_Name	(~{Z})-7-[(1~{R},2~{R},5~{S})-2-[(~{E},3~{S})-3-hydroperoxyoct-1-enyl]-5-hydroxy-3-oxo-cyclopentyl]hept-5-enoic acid
SMILES	C1(=O)CC(C(C1C=CC(CCCCC)OO)CC=CCCCC(=O)O)O
Canonical_SMILES	CCCCC[C@@H](/C=C/[C@H]1C(=O)C[C@@H]([C@@H]1C/C=CCCCC(=O)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/h4,7,12-13,15-18,21,25H,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/h4,7,12-13,15-18,21,25H,2-3,5-6,8-11,14H2,1H3,(H,23,24)/b7-4-,13-12+/t15-,16+,17+,18-/m0/s1
AuxInfo	1/1/N:11,15,17,5,13,18,4,16,19,12,14,3,2,7,20,9,8,10,1,6,24,21,22,23,25,26/E:(23,24)/F:11,15,17,5,13,18,4,16,19,12,14,3,2,7,20,9,8,10,1,6,24,21,23,22,25,26/rA:58cCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w2;;w4;;s1;s1s2;s8;s7s9;;s4s9;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:;.8126,1.8174,0;1.8126,1.8164,0;-2.3452,3.5823,0;-2.0383,4.534,0;-4.7212,7.5008,0;-1.0014,0,0;.3117,.9519,0;-.5007,1.5426,0;-1.3079,.9519,0;4.8178,7.0095,0;-1.6745,2.8406,0;-2.709,5.2757,0;-4.0505,6.7591,0;4.3169,6.144,0;-3.3797,6.0174,0;3.8161,5.2785,0;3.3152,4.413,0;2.8143,3.5475,0;2.3134,2.6819,0;.5869,-.8097,0;-4.4142,8.4525,0;-5.6989,7.2908,0;-2.9071,.2411,0;1.4489,4.1828,0;1.4479,3.1828,0;.563,2.2507,0;2.0621,1.3831,0;-2.8341,3.4773,0;-1.5494,4.639,0;-.9496,-.4973,0;-1.4907,-.1031,0;.7681,.7478,0;-.1665,1.9145,0;-1.5585,1.3846,0;4.385,7.26,0;5.2506,6.7591,0;5.0682,7.4423,0;-1.3036,3.1759,0;-2.0453,2.5052,0;-3.0798,4.9403,0;-2.3381,5.6111,0;-3.6796,7.0944,0;-4.4213,6.4237,0;4.7497,5.8936,0;3.8842,6.3945,0;-3.7506,5.682,0;-3.0089,6.3528,0;4.2488,5.0281,0;3.3833,5.5289,0;3.7479,4.1625,0;2.8824,4.6634,0;3.2471,3.297,0;2.3816,3.7979,0;2.7462,2.4315,0;-6.0343,7.6616,0;-3.3114,.5353,0;1.0162,4.4332,0;
Duplicates	ChEBI185654
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185654.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185654.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185654.sdf