CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182779_s0 (97752)

Formula C₂₁H₃₄O₇

MW 398.5

InChIKey XFNIQDLOQLIJTQ-MPIMZMORNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 28

Number_Rings 2

Number_Bonds 63

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 7

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.04

logP 3.1294

PSA 99.13

MR 104.26

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -347.29936

PM7_Total_Energy_ev -5107.37994

PM7_Electronic_Energy_ev -44685.8741

PM7_Dipole_Debye 3.60969

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.929

PM7_LUMO_Energy_ev 0.828

PM7_COSMO_Area_square_ang 414.41

PM7_COSMO_Volue_cubic_ang 520.44

PM7_Electron_Affinity_ev -0.828

PM7_Ionization_Energy_ev 9.929

PM7_Energy_Gap_ev 10.757

PM7_Global_Hardness_ev 5.3785

PM7_Global_Softness_ev 0.1859254438969973

PM7_Chemical_Potential_ev -4.5505

PM7_Electronigativity_ev 4.5505

PM7_Back_Donation_Energy_ev -1.344625

PM7_Electrophilicity_ev 1.9249837547643396

OPENEYE_Name (2~{R})-2-[(2~{S},5~{S})-5-[(2~{S})-2-[(2~{R})-2-[(2~{R},5~{R})-5-acetonyltetrahydrofuran-2-yl]propanoyl]oxybutyl]tetrahydrofuran-2-yl]propanoic acid

SMILES C(=O)(C)CC1CCC(O1)C(C(=O)OC(CC2CCC(O2)C(C(=O)O)C)CC)C

Canonical_SMILES CC[C@H](OC(=O)[C@@H]([C@H]1CC[C@@H](O1)CC(=O)C)C)C[C@@H]1CC[C@H](O1)[C@H](C(=O)O)C

InChI 1/C21H34O7/c1-5-15(11-17-7-8-18(27-17)13(3)20(23)24)28-21(25)14(4)19-9-6-16(26-19)10-12(2)22/h13-19H,5-11H2,1-4H3,(H,23,24)/f/h23H

InChI_3D 1S/C21H34O7/c1-5-15(11-17-7-8-18(27-17)13(3)20(23)24)28-21(25)14(4)19-9-6-16(26-19)10-12(2)22/h13-19H,5-11H2,1-4H3,(H,23,24)/t13-,14-,15+,16-,17+,18+,19-/m1/s1

AuxInfo 1/1/N:13,12,14,15,18,4,5,7,6,16,17,1,19,20,21,8,9,10,11,2,3,22,23,27,24,25,26,28/E:(23,24)/F:13,12,14,15,18,4,5,7,6,16,17,1,19,20,21,8,9,10,11,2,3,22,27,23,24,25,26,28/rA:62cCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5;s4;s5;s7;s6;s1;;;;s1s8;s9;s13;s2s10s14;s3s11s15;s17s18;d1;d2;d3;s8s11;s9s10;s2;s3s21;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s27;/rC:-1.309,2.6824,0;7.1242,4.2447,0;2.6797,1.3164,0;;5.7288,1.6053,0;1.0015,0,0;6.5393,2.1936,0;-.3065,.9518,0;4.9217,2.1956,0;6.2326,3.147,0;1.3133,.9518,0;-.8102,3.5492,0;2.5423,-1.9155,0;6.0265,5.1364,0;2.3151,2.6828,0;-.8077,1.8171,0;4.0451,.6809,0;3.0432,-1.05,0;6.1296,4.1417,0;1.8142,1.8173,0;3.5441,-.1845,0;-2.309,2.681,0;7.7108,3.4348,0;3.5463,1.8154,0;.5008,1.5426,0;5.228,3.1479,0;7.5324,5.1577,0;2.6786,.3164,0;.0518,-.4973,0;-.4893,-.1031,0;6.0629,1.2333,0;5.3934,1.2345,0;1.4904,-.1047,0;.9488,-.4972,0;6.9965,2.396,0;6.7888,1.7603,0;-.7634,.7487,0;4.4647,2.3985,0;6.7219,3.2499,0;1.7697,.7476,0;-1.2436,3.7985,0;-.3768,3.2998,0;-.5608,3.9825,0;2.975,-2.166,0;2.1096,-1.6651,0;2.2918,-2.3483,0;5.5292,5.0849,0;6.5239,5.1879,0;5.975,5.6337,0;1.8824,2.9332,0;2.7479,2.4323,0;2.5656,3.1155,0;-.3751,2.0677,0;-1.2404,1.5665,0;3.6123,.9314,0;4.4778,.4305,0;2.6105,-.7996,0;3.476,-1.3005,0;5.6322,4.0902,0;1.3815,2.0678,0;3.9769,-.435,0;8.0297,5.2092,0;

Duplicates ChEBI182779_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182779_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182779_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182779_s0.sdf

Formula	C₂₁H₃₄O₇
MW	398.5
InChIKey	XFNIQDLOQLIJTQ-MPIMZMORNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	28
Number_Rings	2
Number_Bonds	63
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	7
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.04
logP	3.1294
PSA	99.13
MR	104.26
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-347.29936
PM7_Total_Energy_ev	-5107.37994
PM7_Electronic_Energy_ev	-44685.8741
PM7_Dipole_Debye	3.60969
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.929
PM7_LUMO_Energy_ev	0.828
PM7_COSMO_Area_square_ang	414.41
PM7_COSMO_Volue_cubic_ang	520.44
PM7_Electron_Affinity_ev	-0.828
PM7_Ionization_Energy_ev	9.929
PM7_Energy_Gap_ev	10.757
PM7_Global_Hardness_ev	5.3785
PM7_Global_Softness_ev	0.1859254438969973
PM7_Chemical_Potential_ev	-4.5505
PM7_Electronigativity_ev	4.5505
PM7_Back_Donation_Energy_ev	-1.344625
PM7_Electrophilicity_ev	1.9249837547643396
OPENEYE_Name	(2~{R})-2-[(2~{S},5~{S})-5-[(2~{S})-2-[(2~{R})-2-[(2~{R},5~{R})-5-acetonyltetrahydrofuran-2-yl]propanoyl]oxybutyl]tetrahydrofuran-2-yl]propanoic acid
SMILES	C(=O)(C)CC1CCC(O1)C(C(=O)OC(CC2CCC(O2)C(C(=O)O)C)CC)C
Canonical_SMILES	CC[C@H](OC(=O)[C@@H]([C@H]1CC[C@@H](O1)CC(=O)C)C)C[C@@H]1CC[C@H](O1)[C@H](C(=O)O)C
InChI	1/C21H34O7/c1-5-15(11-17-7-8-18(27-17)13(3)20(23)24)28-21(25)14(4)19-9-6-16(26-19)10-12(2)22/h13-19H,5-11H2,1-4H3,(H,23,24)/f/h23H
InChI_3D	1S/C21H34O7/c1-5-15(11-17-7-8-18(27-17)13(3)20(23)24)28-21(25)14(4)19-9-6-16(26-19)10-12(2)22/h13-19H,5-11H2,1-4H3,(H,23,24)/t13-,14-,15+,16-,17+,18+,19-/m1/s1
AuxInfo	1/1/N:13,12,14,15,18,4,5,7,6,16,17,1,19,20,21,8,9,10,11,2,3,22,23,27,24,25,26,28/E:(23,24)/F:13,12,14,15,18,4,5,7,6,16,17,1,19,20,21,8,9,10,11,2,3,22,27,23,24,25,26,28/rA:62cCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5;s4;s5;s7;s6;s1;;;;s1s8;s9;s13;s2s10s14;s3s11s15;s17s18;d1;d2;d3;s8s11;s9s10;s2;s3s21;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s27;/rC:-1.309,2.6824,0;7.1242,4.2447,0;2.6797,1.3164,0;;5.7288,1.6053,0;1.0015,0,0;6.5393,2.1936,0;-.3065,.9518,0;4.9217,2.1956,0;6.2326,3.147,0;1.3133,.9518,0;-.8102,3.5492,0;2.5423,-1.9155,0;6.0265,5.1364,0;2.3151,2.6828,0;-.8077,1.8171,0;4.0451,.6809,0;3.0432,-1.05,0;6.1296,4.1417,0;1.8142,1.8173,0;3.5441,-.1845,0;-2.309,2.681,0;7.7108,3.4348,0;3.5463,1.8154,0;.5008,1.5426,0;5.228,3.1479,0;7.5324,5.1577,0;2.6786,.3164,0;.0518,-.4973,0;-.4893,-.1031,0;6.0629,1.2333,0;5.3934,1.2345,0;1.4904,-.1047,0;.9488,-.4972,0;6.9965,2.396,0;6.7888,1.7603,0;-.7634,.7487,0;4.4647,2.3985,0;6.7219,3.2499,0;1.7697,.7476,0;-1.2436,3.7985,0;-.3768,3.2998,0;-.5608,3.9825,0;2.975,-2.166,0;2.1096,-1.6651,0;2.2918,-2.3483,0;5.5292,5.0849,0;6.5239,5.1879,0;5.975,5.6337,0;1.8824,2.9332,0;2.7479,2.4323,0;2.5656,3.1155,0;-.3751,2.0677,0;-1.2404,1.5665,0;3.6123,.9314,0;4.4778,.4305,0;2.6105,-.7996,0;3.476,-1.3005,0;5.6322,4.0902,0;1.3815,2.0678,0;3.9769,-.435,0;8.0297,5.2092,0;
Duplicates	ChEBI182779_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182779_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182779_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182779_s0.sdf