CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185130 (99792)

Formula C₂₂H₃₄O₅

MW 378.51

InChIKey SNPJCMSWLFPGRU-HXTKINSTNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 27

Number_Rings 1

Number_Bonds 61

Rotat_Bonds 16

Unbranched_Chain 8

Chiral_Centers 5

ONatoms 5

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.96

logP 3.3751

PSA 97.99

MR 109.115

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -209.17618

PM7_Total_Energy_ev -4637.46598

PM7_Electronic_Energy_ev -39130.02539

PM7_Dipole_Debye 4.75301

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.566

PM7_LUMO_Energy_ev 0.518

PM7_COSMO_Area_square_ang 419.91

PM7_COSMO_Volue_cubic_ang 513.95

PM7_Electron_Affinity_ev -0.518

PM7_Ionization_Energy_ev 9.566

PM7_Energy_Gap_ev 10.084

PM7_Global_Hardness_ev 5.042

PM7_Global_Softness_ev 0.19833399444664815

PM7_Chemical_Potential_ev -4.524

PM7_Electronigativity_ev 4.524

PM7_Back_Donation_Energy_ev -1.2605

PM7_Electrophilicity_ev 2.029608885362951

OPENEYE_Name (~{Z})-6-[(1~{R},2~{S},3~{S},5~{R})-3,5-dihydroxy-2-[(1~{E},3~{S},5~{Z},8~{Z})-3-hydroxyundeca-1,5,8-trienyl]cyclopentyl]hex-4-enoic acid

SMILES C(=CC(CC=CCC=CCC)O)C1C(C(CC1O)O)CC=CCCC(=O)O

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

InChI 1/C22H34O5/c1-2-3-4-5-6-8-11-17(23)14-15-19-18(20(24)16-21(19)25)12-9-7-10-13-22(26)27/h3-4,6-9,14-15,17-21,23-25H,2,5,10-13,16H2,1H3,(H,26,27)/f/h26H

InChI_3D 1S/C22H34O5/c1-2-3-4-5-6-8-11-17(23)14-15-19-18(20(24)16-21(19)25)12-9-7-10-13-22(26)27/h3-4,6-9,14-15,17-21,23-25H,2,5,10-13,16H2,1H3,(H,26,27)/b4-3-,8-6-,9-7-,15-14+/t17-,18+,19-,20+,21-/m0/s1

AuxInfo 1/1/N:15,18,6,3,16,4,8,7,5,19,20,17,21,2,1,10,22,12,11,14,13,9,27,26,25,23,24/E:(26,27)/F:15,18,6,3,16,4,8,7,5,19,20,17,21,2,1,10,22,12,11,14,13,9,27,26,25,24,23/rA:61cCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;w3;w4;w5;;;s1;s11;s10s11;s10s12;;s3s4;s5s12;s6s15;s8;s7;s9s19;s2s20;d9;s9;s13;s14;s22;s1;s2;s3;s4;s5;s6;s7;s8;s10;s10;s11;s12;s13;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s24;s25;s26;s27;/rC:1.7112,-.3665,0;2.0188,-1.318,0;7.5782,-1.6229,0;5.6225,-1.2041,0;-.7164,-2.7352,0;8.2484,-.8808,0;4.9523,-1.9462,0;-1.5259,-3.3223,0;-1.215,-6.3061,0;-.5007,1.5426,0;;-1.0014,0,0;.3117,.9519,0;-1.3079,.9519,0;10.2041,-1.2996,0;6.6003,-1.4135,0;-.82,-1.7406,0;9.2263,-1.0902,0;-1.4223,-4.3169,0;3.9744,-1.7368,0;-1.3186,-5.3115,0;2.9966,-1.5274,0;-2.0245,-6.8932,0;-.3018,-6.7136,0;1.1882,2.4666,0;-2.9071,.2411,0;2.7872,-2.5052,0;2.0463,.0046,0;1.6836,-1.689,0;7.732,-2.0986,0;5.4687,-.7283,0;-.2598,-2.939,0;8.0947,-.405,0;5.106,-2.422,0;-1.9825,-3.1185,0;-.8361,1.9134,0;-.1665,1.9145,0;-.0526,-.4972,0;-1.4907,-.1031,0;.7681,.7478,0;-1.5585,1.3846,0;10.0994,-1.7885,0;10.3088,-.8106,0;10.693,-1.4043,0;6.7051,-.9246,0;6.4956,-1.9024,0;-1.3173,-1.7924,0;-.3227,-1.6888,0;9.1216,-1.5791,0;9.331,-.6012,0;-.9249,-4.265,0;-1.9196,-4.3687,0;4.0791,-1.2479,0;3.8697,-2.2257,0;-1.8159,-5.3633,0;-.8213,-5.2597,0;3.1013,-1.0385,0;-.2499,-7.211,0;1.6882,2.4661,0;-3.3114,.5353,0;2.3114,-2.659,0;

Duplicates ChEBI185130

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185130.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185130.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185130.sdf

Formula	C₂₂H₃₄O₅
MW	378.51
InChIKey	SNPJCMSWLFPGRU-HXTKINSTNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	27
Number_Rings	1
Number_Bonds	61
Rotat_Bonds	16
Unbranched_Chain	8
Chiral_Centers	5
ONatoms	5
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.96
logP	3.3751
PSA	97.99
MR	109.115
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-209.17618
PM7_Total_Energy_ev	-4637.46598
PM7_Electronic_Energy_ev	-39130.02539
PM7_Dipole_Debye	4.75301
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.566
PM7_LUMO_Energy_ev	0.518
PM7_COSMO_Area_square_ang	419.91
PM7_COSMO_Volue_cubic_ang	513.95
PM7_Electron_Affinity_ev	-0.518
PM7_Ionization_Energy_ev	9.566
PM7_Energy_Gap_ev	10.084
PM7_Global_Hardness_ev	5.042
PM7_Global_Softness_ev	0.19833399444664815
PM7_Chemical_Potential_ev	-4.524
PM7_Electronigativity_ev	4.524
PM7_Back_Donation_Energy_ev	-1.2605
PM7_Electrophilicity_ev	2.029608885362951
OPENEYE_Name	(~{Z})-6-[(1~{R},2~{S},3~{S},5~{R})-3,5-dihydroxy-2-[(1~{E},3~{S},5~{Z},8~{Z})-3-hydroxyundeca-1,5,8-trienyl]cyclopentyl]hex-4-enoic acid
SMILES	C(=CC(CC=CCC=CCC)O)C1C(C(CC1O)O)CC=CCCC(=O)O
Canonical_SMILES	CC/C=CC/C=CC[C@@H](/C=C/[C@@H]1[C@@H](O)C[C@H]([C@@H]1C/C=CCCC(=O)O)O)O
InChI	1/C22H34O5/c1-2-3-4-5-6-8-11-17(23)14-15-19-18(20(24)16-21(19)25)12-9-7-10-13-22(26)27/h3-4,6-9,14-15,17-21,23-25H,2,5,10-13,16H2,1H3,(H,26,27)/f/h26H
InChI_3D	1S/C22H34O5/c1-2-3-4-5-6-8-11-17(23)14-15-19-18(20(24)16-21(19)25)12-9-7-10-13-22(26)27/h3-4,6-9,14-15,17-21,23-25H,2,5,10-13,16H2,1H3,(H,26,27)/b4-3-,8-6-,9-7-,15-14+/t17-,18+,19-,20+,21-/m0/s1
AuxInfo	1/1/N:15,18,6,3,16,4,8,7,5,19,20,17,21,2,1,10,22,12,11,14,13,9,27,26,25,23,24/E:(26,27)/F:15,18,6,3,16,4,8,7,5,19,20,17,21,2,1,10,22,12,11,14,13,9,27,26,25,24,23/rA:61cCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;w3;w4;w5;;;s1;s11;s10s11;s10s12;;s3s4;s5s12;s6s15;s8;s7;s9s19;s2s20;d9;s9;s13;s14;s22;s1;s2;s3;s4;s5;s6;s7;s8;s10;s10;s11;s12;s13;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s24;s25;s26;s27;/rC:1.7112,-.3665,0;2.0188,-1.318,0;7.5782,-1.6229,0;5.6225,-1.2041,0;-.7164,-2.7352,0;8.2484,-.8808,0;4.9523,-1.9462,0;-1.5259,-3.3223,0;-1.215,-6.3061,0;-.5007,1.5426,0;;-1.0014,0,0;.3117,.9519,0;-1.3079,.9519,0;10.2041,-1.2996,0;6.6003,-1.4135,0;-.82,-1.7406,0;9.2263,-1.0902,0;-1.4223,-4.3169,0;3.9744,-1.7368,0;-1.3186,-5.3115,0;2.9966,-1.5274,0;-2.0245,-6.8932,0;-.3018,-6.7136,0;1.1882,2.4666,0;-2.9071,.2411,0;2.7872,-2.5052,0;2.0463,.0046,0;1.6836,-1.689,0;7.732,-2.0986,0;5.4687,-.7283,0;-.2598,-2.939,0;8.0947,-.405,0;5.106,-2.422,0;-1.9825,-3.1185,0;-.8361,1.9134,0;-.1665,1.9145,0;-.0526,-.4972,0;-1.4907,-.1031,0;.7681,.7478,0;-1.5585,1.3846,0;10.0994,-1.7885,0;10.3088,-.8106,0;10.693,-1.4043,0;6.7051,-.9246,0;6.4956,-1.9024,0;-1.3173,-1.7924,0;-.3227,-1.6888,0;9.1216,-1.5791,0;9.331,-.6012,0;-.9249,-4.265,0;-1.9196,-4.3687,0;4.0791,-1.2479,0;3.8697,-2.2257,0;-1.8159,-5.3633,0;-.8213,-5.2597,0;3.1013,-1.0385,0;-.2499,-7.211,0;1.6882,2.4661,0;-3.3114,.5353,0;2.3114,-2.659,0;
Duplicates	ChEBI185130
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185130.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185130.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185130.sdf