CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189980_t0 (104087)

Formula C₂₂H₃₄O₅

MW 378.51

InChIKey PIPQNTASWLMKSF-HXTKINSTNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 27

Number_Rings 2

Number_Bonds 62

Rotat_Bonds 13

Unbranched_Chain 6

Chiral_Centers 3

ONatoms 5

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.51

logP 4.0734

PSA 91.67

MR 106.5

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -251.26688

PM7_Total_Energy_ev -4639.35264

PM7_Electronic_Energy_ev -39942.6079

PM7_Dipole_Debye 5.15509

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.863

PM7_LUMO_Energy_ev 0.517

PM7_COSMO_Area_square_ang 416.06

PM7_COSMO_Volue_cubic_ang 509.28

PM7_Electron_Affinity_ev -0.517

PM7_Ionization_Energy_ev 9.863

PM7_Energy_Gap_ev 10.38

PM7_Global_Hardness_ev 5.19

PM7_Global_Softness_ev 0.1926782273603083

PM7_Chemical_Potential_ev -4.673

PM7_Electronigativity_ev 4.673

PM7_Back_Donation_Energy_ev -1.2975

PM7_Electrophilicity_ev 2.1037503853564545

OPENEYE_Name (~{Z})-7-[(1~{S},2~{R})-2-[(3~{R})-4-cyclohexyl-3-hydroxy-butyl]-3,5-dioxo-cyclopentyl]hept-5-enoic acid

SMILES C1(=O)CC(=O)C(C1CC=CCCCC(=O)O)CCC(CC2CCCCC2)O

Canonical_SMILES O[C@@H](CC1CCCCC1)CC[C@H]1C(=O)CC(=O)[C@H]1C/C=CCCCC(=O)O

InChI 1/C22H34O5/c23-17(14-16-8-4-3-5-9-16)12-13-19-18(20(24)15-21(19)25)10-6-1-2-7-11-22(26)27/h1,6,16-19,23H,2-5,7-15H2,(H,26,27)/f/h26H

InChI_3D 1S/C22H34O5/c23-17(14-16-8-4-3-5-9-16)12-13-19-18(20(24)15-21(19)25)10-6-1-2-7-11-22(26)27/h1,6,16-19,23H,2-5,7-15H2,(H,26,27)/b6-1-/t17-,18+,19-/m1/s1

AuxInfo 1/1/N:4,16,7,8,9,3,20,10,11,15,17,21,18,19,6,14,22,12,13,1,2,5,27,23,24,25,26/E:(4,5)(8,9)(26,27)/F:4,16,7,8,9,3,20,10,11,15,17,21,18,19,6,14,22,12,13,1,2,5,27,23,24,26,25/E:(4,5)(8,9)/rA:61cCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;w3;;s1s2;;s7;s7;s8;s9;s1;s2s12;s10s11;s3s12;s4;s5;s13;s14;s16s17;s18;s19s21;d1;d2;d5;s5;s22;s3;s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s26;s27;/rC:-5.6416,7.691,0;-4.8799,6.2592,0;-5.4127,10.5091,0;-4.7178,11.2282,0;-5.8192,15.0736,0;-5.7827,6.6993,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-4.6555,7.8654,0;-4.1879,6.9815,0;0,2.0104,0;-5.1374,9.5478,0;-4.9932,12.1896,0;-5.5438,14.1123,0;-3.0604,5.6431,0;-1.1275,3.3488,0;-5.2685,13.1509,0;-2.4161,4.8783,0;-1.7718,4.1135,0;-6.3606,8.386,0;-4.7041,5.2747,0;-5.1243,15.7928,0;-6.7894,15.3159,0;-2.5366,3.4692,0;-5.8978,10.6302,0;-4.2327,11.1071,0;-5.954,6.2295,0;-6.2678,6.8208,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-4.1917,8.0522,0;-3.7734,7.261,0;.3221,2.3928,0;-4.6567,9.6854,0;-5.6181,9.4101,0;-5.4738,12.0519,0;-4.5125,12.3273,0;-5.0632,14.25,0;-6.0245,13.9746,0;-2.678,5.9652,0;-3.4428,5.321,0;-1.5099,3.0266,0;-.7451,3.6709,0;-5.7492,13.0133,0;-4.7878,13.2886,0;-2.0337,5.2005,0;-2.7985,4.5562,0;-1.3894,4.4357,0;-6.9271,15.7965,0;-2.4488,2.977,0;

Duplicates ChEBI189980_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189980_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189980_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189980_t0.sdf

Formula	C₂₂H₃₄O₅
MW	378.51
InChIKey	PIPQNTASWLMKSF-HXTKINSTNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	27
Number_Rings	2
Number_Bonds	62
Rotat_Bonds	13
Unbranched_Chain	6
Chiral_Centers	3
ONatoms	5
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.51
logP	4.0734
PSA	91.67
MR	106.5
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-251.26688
PM7_Total_Energy_ev	-4639.35264
PM7_Electronic_Energy_ev	-39942.6079
PM7_Dipole_Debye	5.15509
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.863
PM7_LUMO_Energy_ev	0.517
PM7_COSMO_Area_square_ang	416.06
PM7_COSMO_Volue_cubic_ang	509.28
PM7_Electron_Affinity_ev	-0.517
PM7_Ionization_Energy_ev	9.863
PM7_Energy_Gap_ev	10.38
PM7_Global_Hardness_ev	5.19
PM7_Global_Softness_ev	0.1926782273603083
PM7_Chemical_Potential_ev	-4.673
PM7_Electronigativity_ev	4.673
PM7_Back_Donation_Energy_ev	-1.2975
PM7_Electrophilicity_ev	2.1037503853564545
OPENEYE_Name	(~{Z})-7-[(1~{S},2~{R})-2-[(3~{R})-4-cyclohexyl-3-hydroxy-butyl]-3,5-dioxo-cyclopentyl]hept-5-enoic acid
SMILES	C1(=O)CC(=O)C(C1CC=CCCCC(=O)O)CCC(CC2CCCCC2)O
Canonical_SMILES	O[C@@H](CC1CCCCC1)CC[C@H]1C(=O)CC(=O)[C@H]1C/C=CCCCC(=O)O
InChI	1/C22H34O5/c23-17(14-16-8-4-3-5-9-16)12-13-19-18(20(24)15-21(19)25)10-6-1-2-7-11-22(26)27/h1,6,16-19,23H,2-5,7-15H2,(H,26,27)/f/h26H
InChI_3D	1S/C22H34O5/c23-17(14-16-8-4-3-5-9-16)12-13-19-18(20(24)15-21(19)25)10-6-1-2-7-11-22(26)27/h1,6,16-19,23H,2-5,7-15H2,(H,26,27)/b6-1-/t17-,18+,19-/m1/s1
AuxInfo	1/1/N:4,16,7,8,9,3,20,10,11,15,17,21,18,19,6,14,22,12,13,1,2,5,27,23,24,25,26/E:(4,5)(8,9)(26,27)/F:4,16,7,8,9,3,20,10,11,15,17,21,18,19,6,14,22,12,13,1,2,5,27,23,24,26,25/E:(4,5)(8,9)/rA:61cCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;w3;;s1s2;;s7;s7;s8;s9;s1;s2s12;s10s11;s3s12;s4;s5;s13;s14;s16s17;s18;s19s21;d1;d2;d5;s5;s22;s3;s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s26;s27;/rC:-5.6416,7.691,0;-4.8799,6.2592,0;-5.4127,10.5091,0;-4.7178,11.2282,0;-5.8192,15.0736,0;-5.7827,6.6993,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-4.6555,7.8654,0;-4.1879,6.9815,0;0,2.0104,0;-5.1374,9.5478,0;-4.9932,12.1896,0;-5.5438,14.1123,0;-3.0604,5.6431,0;-1.1275,3.3488,0;-5.2685,13.1509,0;-2.4161,4.8783,0;-1.7718,4.1135,0;-6.3606,8.386,0;-4.7041,5.2747,0;-5.1243,15.7928,0;-6.7894,15.3159,0;-2.5366,3.4692,0;-5.8978,10.6302,0;-4.2327,11.1071,0;-5.954,6.2295,0;-6.2678,6.8208,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-4.1917,8.0522,0;-3.7734,7.261,0;.3221,2.3928,0;-4.6567,9.6854,0;-5.6181,9.4101,0;-5.4738,12.0519,0;-4.5125,12.3273,0;-5.0632,14.25,0;-6.0245,13.9746,0;-2.678,5.9652,0;-3.4428,5.321,0;-1.5099,3.0266,0;-.7451,3.6709,0;-5.7492,13.0133,0;-4.7878,13.2886,0;-2.0337,5.2005,0;-2.7985,4.5562,0;-1.3894,4.4357,0;-6.9271,15.7965,0;-2.4488,2.977,0;
Duplicates	ChEBI189980_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189980_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189980_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189980_t0.sdf