CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183007 (97893)

Formula C₂₁H₃₄O₅

MW 366.5

InChIKey WNBMQMMGBBWUOZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 26

Number_Rings 1

Number_Bonds 60

Rotat_Bonds 15

Unbranched_Chain 6

Chiral_Centers 4

ONatoms 5

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.45

logP 3.3395

PSA 83.83

MR 103.808

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -236.1741

PM7_Total_Energy_ev -4515.54763

PM7_Electronic_Energy_ev -38053.81885

PM7_Dipole_Debye 4.57767

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.878

PM7_LUMO_Energy_ev 0.381

PM7_COSMO_Area_square_ang 408.45

PM7_COSMO_Volue_cubic_ang 511.08

PM7_Electron_Affinity_ev -0.381

PM7_Ionization_Energy_ev 9.878

PM7_Energy_Gap_ev 10.259

PM7_Global_Hardness_ev 5.1295

PM7_Global_Softness_ev 0.19495077492933036

PM7_Chemical_Potential_ev -4.7485

PM7_Electronigativity_ev 4.7485

PM7_Back_Donation_Energy_ev -1.282375

PM7_Electrophilicity_ev 2.197899624719758

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

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

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

InChI 1/C21H34O5/c1-3-4-7-10-16(22)13-14-18-17(19(23)15-20(18)24)11-8-5-6-9-12-21(25)26-2/h5,8,13-14,16-19,22-23H,3-4,6-7,9-12,15H2,1-2H3

InChI_3D 1S/C21H34O5/c1-3-4-7-10-16(22)13-14-18-17(19(23)15-20(18)24)11-8-5-6-9-12-21(25)26-2/h5,8,13-14,16-19,22-23H,3-4,6-7,9-12,15H2,1-2H3/b8-5-,14-13+/t16-,17+,18+,19-/m0/s1

AuxInfo 1/0/N:11,12,16,18,5,14,19,4,17,20,13,15,3,2,7,21,9,8,10,1,6,25,24,22,23,26/rA:60cCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w2;;w4;;s1;s1s2;s8;s7s9;;;s4s9;s5;s6;s11;s14s15;s16;s18;s19;s3s20;d1;d6;s10;s21;s6s12;s2;s3;s4;s5;s7;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s24;s25;/rC:;.8126,1.8174,0;1.8126,1.8164,0;-2.3452,3.5823,0;-3.3229,3.3722,0;-6.0059,6.339,0;-1.0014,0,0;.3117,.9519,0;-.5007,1.5426,0;-1.3079,.9519,0;4.8178,7.0095,0;-6.3696,8.0325,0;-1.6745,2.8406,0;-3.9937,4.1139,0;-5.3351,5.5973,0;4.3169,6.144,0;-4.6644,4.8556,0;3.8161,5.2785,0;3.3152,4.413,0;2.8143,3.5475,0;2.3134,2.6819,0;.5869,-.8097,0;-6.9836,6.129,0;-2.9071,.2411,0;3.179,2.1811,0;-5.6989,7.2908,0;.563,2.2507,0;2.0621,1.3831,0;-2.1917,4.0581,0;-3.4764,2.8964,0;-.9496,-.4973,0;-1.4907,-.1031,0;.7681,.7478,0;-.1665,1.9145,0;-1.5585,1.3846,0;5.2506,6.7591,0;4.385,7.26,0;5.0682,7.4423,0;-5.9988,8.3678,0;-6.7405,7.6971,0;-6.705,8.4033,0;-1.3036,3.1759,0;-2.0453,2.5052,0;-3.6228,4.4493,0;-4.3645,3.7786,0;-5.706,5.262,0;-4.9643,5.9327,0;3.8842,6.3945,0;4.7497,5.8936,0;-4.2935,5.191,0;-5.0352,4.5203,0;3.3833,5.5289,0;4.2488,5.0281,0;2.8824,4.6634,0;3.7479,4.1625,0;2.3816,3.7979,0;3.2471,3.297,0;1.8807,2.9324,0;-3.3114,.5353,0;3.1785,1.6811,0;

Duplicates ChEBI183007

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183007.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183007.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183007.sdf

Formula	C₂₁H₃₄O₅
MW	366.5
InChIKey	WNBMQMMGBBWUOZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	26
Number_Rings	1
Number_Bonds	60
Rotat_Bonds	15
Unbranched_Chain	6
Chiral_Centers	4
ONatoms	5
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.45
logP	3.3395
PSA	83.83
MR	103.808
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-236.1741
PM7_Total_Energy_ev	-4515.54763
PM7_Electronic_Energy_ev	-38053.81885
PM7_Dipole_Debye	4.57767
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.878
PM7_LUMO_Energy_ev	0.381
PM7_COSMO_Area_square_ang	408.45
PM7_COSMO_Volue_cubic_ang	511.08
PM7_Electron_Affinity_ev	-0.381
PM7_Ionization_Energy_ev	9.878
PM7_Energy_Gap_ev	10.259
PM7_Global_Hardness_ev	5.1295
PM7_Global_Softness_ev	0.19495077492933036
PM7_Chemical_Potential_ev	-4.7485
PM7_Electronigativity_ev	4.7485
PM7_Back_Donation_Energy_ev	-1.282375
PM7_Electrophilicity_ev	2.197899624719758
OPENEYE_Name	methyl (~{Z})-7-[(1~{R},2~{R},5~{S})-5-hydroxy-2-[(~{E},3~{S})-3-hydroxyoct-1-enyl]-3-oxo-cyclopentyl]hept-5-enoate
SMILES	C1(=O)CC(C(C1C=CC(CCCCC)O)CC=CCCCC(=O)OC)O
Canonical_SMILES	CCCCC[C@@H](/C=C/[C@H]1C(=O)C[C@@H]([C@@H]1C/C=CCCCC(=O)OC)O)O
InChI	1/C21H34O5/c1-3-4-7-10-16(22)13-14-18-17(19(23)15-20(18)24)11-8-5-6-9-12-21(25)26-2/h5,8,13-14,16-19,22-23H,3-4,6-7,9-12,15H2,1-2H3
InChI_3D	1S/C21H34O5/c1-3-4-7-10-16(22)13-14-18-17(19(23)15-20(18)24)11-8-5-6-9-12-21(25)26-2/h5,8,13-14,16-19,22-23H,3-4,6-7,9-12,15H2,1-2H3/b8-5-,14-13+/t16-,17+,18+,19-/m0/s1
AuxInfo	1/0/N:11,12,16,18,5,14,19,4,17,20,13,15,3,2,7,21,9,8,10,1,6,25,24,22,23,26/rA:60cCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w2;;w4;;s1;s1s2;s8;s7s9;;;s4s9;s5;s6;s11;s14s15;s16;s18;s19;s3s20;d1;d6;s10;s21;s6s12;s2;s3;s4;s5;s7;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s24;s25;/rC:;.8126,1.8174,0;1.8126,1.8164,0;-2.3452,3.5823,0;-3.3229,3.3722,0;-6.0059,6.339,0;-1.0014,0,0;.3117,.9519,0;-.5007,1.5426,0;-1.3079,.9519,0;4.8178,7.0095,0;-6.3696,8.0325,0;-1.6745,2.8406,0;-3.9937,4.1139,0;-5.3351,5.5973,0;4.3169,6.144,0;-4.6644,4.8556,0;3.8161,5.2785,0;3.3152,4.413,0;2.8143,3.5475,0;2.3134,2.6819,0;.5869,-.8097,0;-6.9836,6.129,0;-2.9071,.2411,0;3.179,2.1811,0;-5.6989,7.2908,0;.563,2.2507,0;2.0621,1.3831,0;-2.1917,4.0581,0;-3.4764,2.8964,0;-.9496,-.4973,0;-1.4907,-.1031,0;.7681,.7478,0;-.1665,1.9145,0;-1.5585,1.3846,0;5.2506,6.7591,0;4.385,7.26,0;5.0682,7.4423,0;-5.9988,8.3678,0;-6.7405,7.6971,0;-6.705,8.4033,0;-1.3036,3.1759,0;-2.0453,2.5052,0;-3.6228,4.4493,0;-4.3645,3.7786,0;-5.706,5.262,0;-4.9643,5.9327,0;3.8842,6.3945,0;4.7497,5.8936,0;-4.2935,5.191,0;-5.0352,4.5203,0;3.3833,5.5289,0;4.2488,5.0281,0;2.8824,4.6634,0;3.7479,4.1625,0;2.3816,3.7979,0;3.2471,3.297,0;1.8807,2.9324,0;-3.3114,.5353,0;3.1785,1.6811,0;
Duplicates	ChEBI183007
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183007.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183007.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183007.sdf