CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177626 (93889)

Formula C₂₂H₃₆O₄

MW 364.52

InChIKey VKPYUUBEDXIQIB-LNNLXFCONA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 63

Rotat_Bonds 13

Unbranched_Chain 5

Chiral_Centers 5

ONatoms 4

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.91

logP 4.4622

PSA 77.76

MR 106.527

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -216.51721

PM7_Total_Energy_ev -4371.01843

PM7_Electronic_Energy_ev -36538.56573

PM7_Dipole_Debye 3.2406

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.525

PM7_LUMO_Energy_ev 0.665

PM7_COSMO_Area_square_ang 435.34

PM7_COSMO_Volue_cubic_ang 498.17

PM7_Electron_Affinity_ev -0.665

PM7_Ionization_Energy_ev 9.525

PM7_Energy_Gap_ev 10.19

PM7_Global_Hardness_ev 5.095

PM7_Global_Softness_ev 0.19627085377821393

PM7_Chemical_Potential_ev -4.43

PM7_Electronigativity_ev 4.43

PM7_Back_Donation_Energy_ev -1.27375

PM7_Electrophilicity_ev 1.9258979391560354

OPENEYE_Name (5~{Z})-5-[(3~{a}~{R},4~{R},5~{R},6~{a}~{S})-5-hydroxy-4-[(~{E},3~{S})-3-hydroxyoct-1-enyl]-6~{a}-methyl-1,3,3~{a},4,5,6-hexahydropentalen-2-ylidene]pentanoic acid

SMILES C1(=CCCCC(=O)O)CC2C(C(CC2(C1)C)O)C=CC(CCCCC)O

Canonical_SMILES CCCCC[C@@H](/C=C/[C@H]1[C@H](O)C[C@]2([C@@H]1C/C(=C/CCCC(=O)O)/C2)C)O

InChI 1/C22H36O4/c1-3-4-5-9-17(23)11-12-18-19-13-16(8-6-7-10-21(25)26)14-22(19,2)15-20(18)24/h8,11-12,17-20,23-24H,3-7,9-10,13-15H2,1-2H3,(H,25,26)/f/h25H

InChI_3D 1S/C22H36O4/c1-3-4-5-9-17(23)11-12-18-19-13-16(8-6-7-10-21(25)26)14-22(19,2)15-20(18)24/h8,11-12,17-20,23-24H,3-7,9-10,13-15H2,1-2H3,(H,25,26)/b12-11+,16-8-/t17-,18+,19+,20+,22-/m0/s1

AuxInfo 1/1/N:14,13,17,19,20,15,18,2,21,16,4,3,6,7,8,1,22,9,10,11,5,12,26,25,23,24/E:(25,26)/F:14,13,17,19,20,15,18,2,21,16,4,3,6,7,8,1,22,9,10,11,5,12,26,25,24,23/rA:62cCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;;s1;s1;;s3;s6s9;s8s9;s7s8s10;s12;;s2;s5;s14;s15s16;s17;s19;s20;s4s21;d5;s5;s11;s22;s2;s3;s4;s6;s6;s7;s7;s8;s8;s9;s10;s11;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s24;s25;s26;/rC:;-.9999,.0101,0;2.0906,1.7097,0;2.6788,2.5185,0;-3.0347,-3.4337,0;.5961,.8031,0;.5797,-.8148,0;2.4888,-.8311,0;2.4969,.796,0;1.544,.4845,0;3.084,-.0206,0;1.5339,-.5155,0;1.5206,-2.2654,0;.2409,8.0009,0;-1.5086,-.8509,0;-2.526,-2.5728,0;.6472,7.0872,0;-2.0173,-1.7118,0;1.0535,6.1734,0;1.4598,5.2597,0;1.8661,4.346,0;2.2724,3.4322,0;-4.0347,-3.4236,0;-2.5435,-4.3047,0;4.3904,1.1438,0;1.3587,3.0259,0;-1.2456,.4456,0;1.5934,1.7622,0;3.176,2.466,0;.1657,1.0575,0;.8041,1.2578,0;.7784,-1.2736,0;.1442,-1.0604,0;2.9205,-1.0833,0;2.2831,-1.2868,0;2.9306,1.0448,0;1.9473,.1889,0;3.4539,-.357,0;2.0205,-2.2693,0;1.0206,-2.2616,0;1.5167,-2.7654,0;-.216,7.7977,0;.6978,8.204,0;.0378,8.4578,0;-1.0782,-1.1052,0;-1.9391,-.5965,0;-2.9565,-2.3184,0;-2.0956,-2.8271,0;1.1041,7.2903,0;.1903,6.884,0;-1.5869,-1.9662,0;-2.4478,-1.4575,0;1.5104,6.3766,0;.5967,5.9703,0;1.9167,5.4628,0;1.003,5.0565,0;2.323,4.5491,0;1.4093,4.1428,0;2.7293,3.6354,0;-2.7978,-4.7352,0;4.8651,.9869,0;.9543,3.32,0;

Duplicates ChEBI177626

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177626.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177626.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177626.sdf

Formula	C₂₂H₃₆O₄
MW	364.52
InChIKey	VKPYUUBEDXIQIB-LNNLXFCONA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	63
Rotat_Bonds	13
Unbranched_Chain	5
Chiral_Centers	5
ONatoms	4
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.91
logP	4.4622
PSA	77.76
MR	106.527
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-216.51721
PM7_Total_Energy_ev	-4371.01843
PM7_Electronic_Energy_ev	-36538.56573
PM7_Dipole_Debye	3.2406
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.525
PM7_LUMO_Energy_ev	0.665
PM7_COSMO_Area_square_ang	435.34
PM7_COSMO_Volue_cubic_ang	498.17
PM7_Electron_Affinity_ev	-0.665
PM7_Ionization_Energy_ev	9.525
PM7_Energy_Gap_ev	10.19
PM7_Global_Hardness_ev	5.095
PM7_Global_Softness_ev	0.19627085377821393
PM7_Chemical_Potential_ev	-4.43
PM7_Electronigativity_ev	4.43
PM7_Back_Donation_Energy_ev	-1.27375
PM7_Electrophilicity_ev	1.9258979391560354
OPENEYE_Name	(5~{Z})-5-[(3~{a}~{R},4~{R},5~{R},6~{a}~{S})-5-hydroxy-4-[(~{E},3~{S})-3-hydroxyoct-1-enyl]-6~{a}-methyl-1,3,3~{a},4,5,6-hexahydropentalen-2-ylidene]pentanoic acid
SMILES	C1(=CCCCC(=O)O)CC2C(C(CC2(C1)C)O)C=CC(CCCCC)O
Canonical_SMILES	CCCCC[C@@H](/C=C/[C@H]1[C@H](O)C[C@]2([C@@H]1C/C(=C/CCCC(=O)O)/C2)C)O
InChI	1/C22H36O4/c1-3-4-5-9-17(23)11-12-18-19-13-16(8-6-7-10-21(25)26)14-22(19,2)15-20(18)24/h8,11-12,17-20,23-24H,3-7,9-10,13-15H2,1-2H3,(H,25,26)/f/h25H
InChI_3D	1S/C22H36O4/c1-3-4-5-9-17(23)11-12-18-19-13-16(8-6-7-10-21(25)26)14-22(19,2)15-20(18)24/h8,11-12,17-20,23-24H,3-7,9-10,13-15H2,1-2H3,(H,25,26)/b12-11+,16-8-/t17-,18+,19+,20+,22-/m0/s1
AuxInfo	1/1/N:14,13,17,19,20,15,18,2,21,16,4,3,6,7,8,1,22,9,10,11,5,12,26,25,23,24/E:(25,26)/F:14,13,17,19,20,15,18,2,21,16,4,3,6,7,8,1,22,9,10,11,5,12,26,25,24,23/rA:62cCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;;s1;s1;;s3;s6s9;s8s9;s7s8s10;s12;;s2;s5;s14;s15s16;s17;s19;s20;s4s21;d5;s5;s11;s22;s2;s3;s4;s6;s6;s7;s7;s8;s8;s9;s10;s11;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s24;s25;s26;/rC:;-.9999,.0101,0;2.0906,1.7097,0;2.6788,2.5185,0;-3.0347,-3.4337,0;.5961,.8031,0;.5797,-.8148,0;2.4888,-.8311,0;2.4969,.796,0;1.544,.4845,0;3.084,-.0206,0;1.5339,-.5155,0;1.5206,-2.2654,0;.2409,8.0009,0;-1.5086,-.8509,0;-2.526,-2.5728,0;.6472,7.0872,0;-2.0173,-1.7118,0;1.0535,6.1734,0;1.4598,5.2597,0;1.8661,4.346,0;2.2724,3.4322,0;-4.0347,-3.4236,0;-2.5435,-4.3047,0;4.3904,1.1438,0;1.3587,3.0259,0;-1.2456,.4456,0;1.5934,1.7622,0;3.176,2.466,0;.1657,1.0575,0;.8041,1.2578,0;.7784,-1.2736,0;.1442,-1.0604,0;2.9205,-1.0833,0;2.2831,-1.2868,0;2.9306,1.0448,0;1.9473,.1889,0;3.4539,-.357,0;2.0205,-2.2693,0;1.0206,-2.2616,0;1.5167,-2.7654,0;-.216,7.7977,0;.6978,8.204,0;.0378,8.4578,0;-1.0782,-1.1052,0;-1.9391,-.5965,0;-2.9565,-2.3184,0;-2.0956,-2.8271,0;1.1041,7.2903,0;.1903,6.884,0;-1.5869,-1.9662,0;-2.4478,-1.4575,0;1.5104,6.3766,0;.5967,5.9703,0;1.9167,5.4628,0;1.003,5.0565,0;2.323,4.5491,0;1.4093,4.1428,0;2.7293,3.6354,0;-2.7978,-4.7352,0;4.8651,.9869,0;.9543,3.32,0;
Duplicates	ChEBI177626
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177626.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177626.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177626.sdf