CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185448 (100078)

Formula C₂₂H₃₂O₅

MW 376.49

InChIKey QDNLJXBCTCRCRZ-HXTKINSTNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 27

Number_Rings 1

Number_Bonds 59

Rotat_Bonds 15

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 0.98

logP 3.5833

PSA 94.83

MR 108.153

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -198.07309

PM7_Total_Energy_ev -4610.34003

PM7_Electronic_Energy_ev -38316.34599

PM7_Dipole_Debye 5.04493

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.491

PM7_LUMO_Energy_ev 0.346

PM7_COSMO_Area_square_ang 417.67

PM7_COSMO_Volue_cubic_ang 504.98

PM7_Electron_Affinity_ev -0.346

PM7_Ionization_Energy_ev 9.491

PM7_Energy_Gap_ev 9.837

PM7_Global_Hardness_ev 4.9185

PM7_Global_Softness_ev 0.20331401850157568

PM7_Chemical_Potential_ev -4.5725

PM7_Electronigativity_ev 4.5725

PM7_Back_Donation_Energy_ev -1.229625

PM7_Electrophilicity_ev 2.1254199705194674

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

SMILES C1(=O)CC(C(C1C=CC(CC=CCC=CCC)O)CC=CCCC(=O)O)O

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

InChI 1/C22H32O5/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/h3-4,6-9,14-15,17-20,23-24H,2,5,10-13,16H2,1H3,(H,26,27)/f/h26H

InChI_3D 1S/C22H32O5/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/h3-4,6-9,14-15,17-20,23-24H,2,5,10-13,16H2,1H3,(H,26,27)/b4-3-,8-6-,9-7-,15-14+/t17-,18+,19-,20+/m0/s1

AuxInfo 1/1/N:15,18,7,4,16,5,9,8,6,19,20,17,21,3,2,11,22,13,12,14,1,10,27,26,23,24,25/E:(26,27)/F:15,18,7,4,16,5,9,8,6,19,20,17,21,3,2,11,22,13,12,14,1,10,27,26,23,25,24/rA:59cCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w2;;;;w4;w5;w6;;s1;s1s2;s12;s11s13;;s4s5;s6s13;s7s15;s9;s8;s10s19;s3s20;d1;d10;s10;s14;s22;s2;s3;s4;s5;s6;s7;s8;s9;s11;s11;s12;s13;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s25;s26;s27;/rC:;.8126,1.8174,0;1.8126,1.8164,0;5.3169,6.143,0;4.3152,4.412,0;-2.3452,3.5823,0;6.3169,6.142,0;3.3152,4.413,0;-2.0383,4.534,0;-4.0505,6.7591,0;-1.0014,0,0;.3117,.9519,0;-.5007,1.5426,0;-1.3079,.9519,0;7.3187,7.873,0;4.8161,5.2775,0;-1.6745,2.8406,0;6.8178,7.0075,0;-2.709,5.2757,0;2.8143,3.5475,0;-3.3797,6.0174,0;2.3134,2.6819,0;.5869,-.8097,0;-3.7435,7.7108,0;-5.0282,6.5491,0;-2.9071,.2411,0;1.4479,3.1828,0;.563,2.2507,0;2.0621,1.3831,0;5.0674,6.5763,0;4.5648,3.9787,0;-2.8341,3.4773,0;6.5665,5.7087,0;3.0656,4.8462,0;-1.5494,4.639,0;-.9496,-.4973,0;-1.4907,-.1031,0;.7681,.7478,0;-.1665,1.9145,0;-1.5585,1.3846,0;6.8859,8.1235,0;7.7514,7.6226,0;7.5691,8.3058,0;5.2488,5.0271,0;4.3833,5.5279,0;-1.3036,3.1759,0;-2.0453,2.5052,0;6.385,7.258,0;7.2506,6.7571,0;-3.0798,4.9403,0;-2.3381,5.6111,0;3.2471,3.297,0;2.3816,3.7979,0;-3.0089,6.3528,0;-3.7506,5.682,0;2.7462,2.4315,0;-5.3635,6.9199,0;-3.3114,.5353,0;1.4484,3.6828,0;

Duplicates ChEBI185448

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185448.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185448.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185448.sdf

Formula	C₂₂H₃₂O₅
MW	376.49
InChIKey	QDNLJXBCTCRCRZ-HXTKINSTNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	27
Number_Rings	1
Number_Bonds	59
Rotat_Bonds	15
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	0.98
logP	3.5833
PSA	94.83
MR	108.153
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-198.07309
PM7_Total_Energy_ev	-4610.34003
PM7_Electronic_Energy_ev	-38316.34599
PM7_Dipole_Debye	5.04493
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.491
PM7_LUMO_Energy_ev	0.346
PM7_COSMO_Area_square_ang	417.67
PM7_COSMO_Volue_cubic_ang	504.98
PM7_Electron_Affinity_ev	-0.346
PM7_Ionization_Energy_ev	9.491
PM7_Energy_Gap_ev	9.837
PM7_Global_Hardness_ev	4.9185
PM7_Global_Softness_ev	0.20331401850157568
PM7_Chemical_Potential_ev	-4.5725
PM7_Electronigativity_ev	4.5725
PM7_Back_Donation_Energy_ev	-1.229625
PM7_Electrophilicity_ev	2.1254199705194674
OPENEYE_Name	(~{Z})-6-[(1~{R},2~{S},5~{R})-5-hydroxy-2-[(1~{E},3~{S},5~{Z},8~{Z})-3-hydroxyundeca-1,5,8-trienyl]-3-oxo-cyclopentyl]hex-4-enoic acid
SMILES	C1(=O)CC(C(C1C=CC(CC=CCC=CCC)O)CC=CCCC(=O)O)O
Canonical_SMILES	CC/C=CC/C=CC[C@@H](/C=C/[C@@H]1C(=O)C[C@H]([C@@H]1C/C=CCCC(=O)O)O)O
InChI	1/C22H32O5/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/h3-4,6-9,14-15,17-20,23-24H,2,5,10-13,16H2,1H3,(H,26,27)/f/h26H
InChI_3D	1S/C22H32O5/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/h3-4,6-9,14-15,17-20,23-24H,2,5,10-13,16H2,1H3,(H,26,27)/b4-3-,8-6-,9-7-,15-14+/t17-,18+,19-,20+/m0/s1
AuxInfo	1/1/N:15,18,7,4,16,5,9,8,6,19,20,17,21,3,2,11,22,13,12,14,1,10,27,26,23,24,25/E:(26,27)/F:15,18,7,4,16,5,9,8,6,19,20,17,21,3,2,11,22,13,12,14,1,10,27,26,23,25,24/rA:59cCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w2;;;;w4;w5;w6;;s1;s1s2;s12;s11s13;;s4s5;s6s13;s7s15;s9;s8;s10s19;s3s20;d1;d10;s10;s14;s22;s2;s3;s4;s5;s6;s7;s8;s9;s11;s11;s12;s13;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s25;s26;s27;/rC:;.8126,1.8174,0;1.8126,1.8164,0;5.3169,6.143,0;4.3152,4.412,0;-2.3452,3.5823,0;6.3169,6.142,0;3.3152,4.413,0;-2.0383,4.534,0;-4.0505,6.7591,0;-1.0014,0,0;.3117,.9519,0;-.5007,1.5426,0;-1.3079,.9519,0;7.3187,7.873,0;4.8161,5.2775,0;-1.6745,2.8406,0;6.8178,7.0075,0;-2.709,5.2757,0;2.8143,3.5475,0;-3.3797,6.0174,0;2.3134,2.6819,0;.5869,-.8097,0;-3.7435,7.7108,0;-5.0282,6.5491,0;-2.9071,.2411,0;1.4479,3.1828,0;.563,2.2507,0;2.0621,1.3831,0;5.0674,6.5763,0;4.5648,3.9787,0;-2.8341,3.4773,0;6.5665,5.7087,0;3.0656,4.8462,0;-1.5494,4.639,0;-.9496,-.4973,0;-1.4907,-.1031,0;.7681,.7478,0;-.1665,1.9145,0;-1.5585,1.3846,0;6.8859,8.1235,0;7.7514,7.6226,0;7.5691,8.3058,0;5.2488,5.0271,0;4.3833,5.5279,0;-1.3036,3.1759,0;-2.0453,2.5052,0;6.385,7.258,0;7.2506,6.7571,0;-3.0798,4.9403,0;-2.3381,5.6111,0;3.2471,3.297,0;2.3816,3.7979,0;-3.0089,6.3528,0;-3.7506,5.682,0;2.7462,2.4315,0;-5.3635,6.9199,0;-3.3114,.5353,0;1.4484,3.6828,0;
Duplicates	ChEBI185448
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185448.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185448.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185448.sdf