CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181656_s0 (97119)

Formula C₂₂H₃₈O₇

MW 414.54

InChIKey WGVQPPKZKAJDGR-LQFNOIFHNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 29

Number_Rings 2

Number_Bonds 68

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 8

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.79

logP 3.3113

PSA 102.29

MR 110.029

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -364.95543

PM7_Total_Energy_ev -5284.56632

PM7_Electronic_Energy_ev -47409.06178

PM7_Dipole_Debye 4.0456

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.782

PM7_LUMO_Energy_ev 1.049

PM7_COSMO_Area_square_ang 444.66

PM7_COSMO_Volue_cubic_ang 545.27

PM7_Electron_Affinity_ev -1.049

PM7_Ionization_Energy_ev 9.782

PM7_Energy_Gap_ev 10.831

PM7_Global_Hardness_ev 5.4155

PM7_Global_Softness_ev 0.18465515649524514

PM7_Chemical_Potential_ev -4.3665

PM7_Electronigativity_ev 4.3665

PM7_Back_Donation_Energy_ev -1.353875

PM7_Electrophilicity_ev 1.7603473594312622

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

SMILES C(=O)(C(C1CCC(O1)CC(CC)OC(=O)C(C2CCC(O2)CC(CC)O)C)C)O

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

InChI 1/C22H38O7/c1-5-15(23)11-17-7-10-20(27-17)14(4)22(26)29-16(6-2)12-18-8-9-19(28-18)13(3)21(24)25/h13-20,23H,5-12H2,1-4H3,(H,24,25)/f/h24H

InChI_3D 1S/C22H38O7/c1-5-15(23)11-17-7-10-20(27-17)14(4)22(26)29-16(6-2)12-18-8-9-19(28-18)13(3)21(24)25/h13-20,23H,5-12H2,1-4H3,(H,24,25)/t13-,14+,15+,16-,17+,18-,19-,20+/m1/s1

AuxInfo 1/1/N:11,12,13,14,17,18,4,3,5,6,15,16,19,20,21,22,7,8,9,10,1,2,28,23,27,24,26,25,29/E:(24,25)/F:11,12,13,14,17,18,4,3,5,6,15,16,19,20,21,22,7,8,9,10,1,2,28,27,23,24,26,25,29/rA:67cCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s4;s3;s5;s6;;;;;s7;s8;s11;s12;s1s9s13;s2s10s14;s15s17;s16s18;d1;d2;s8s9;s7s10;s1;s21;s2s22;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s27;s28;/rC:3.0554,1.9655,0;-3.5347,1.1583,0;;-1.9413,3.6831,0;1.0015,0,0;-2.0476,2.6873,0;-2.8551,4.089,0;-.3065,.9518,0;1.3133,.9518,0;-3.0271,2.4783,0;-.4758,8.2001,0;-3.9617,-.673,0;1.3244,2.9673,0;-4.8547,1.6659,0;-1.9785,5.6036,0;-1.2203,.5456,0;-.9767,7.3346,0;-3.0479,-.2668,0;2.1899,2.4664,0;-3.9409,2.0721,0;-1.4776,6.4691,0;-2.1341,.1394,0;3.0543,.9655,0;-4.123,.3497,0;.5008,1.5426,0;-3.5283,3.349,0;3.922,2.4646,0;-.6121,5.9681,0;-2.5403,1.0532,0;.0518,-.4973,0;-.4893,-.1031,0;-1.4523,3.5788,0;-1.7868,4.1587,0;1.4904,-.1047,0;.9488,-.4972,0;-1.9954,2.19,0;-1.5476,2.6869,0;-3.2587,4.3841,0;-.5571,1.3845,0;1.7697,.7476,0;-2.8726,2.0028,0;-.043,7.9496,0;-.9085,8.4505,0;-.2253,8.6328,0;-4.1648,-.2161,0;-3.7586,-1.1298,0;-4.4186,-.876,0;1.074,2.5346,0;1.5749,3.4001,0;.8917,3.2178,0;-5.0578,2.1228,0;-4.6516,1.209,0;-5.3116,1.4628,0;-1.5458,5.3531,0;-2.4113,5.854,0;-1.4234,1.0025,0;-1.0172,.0887,0;-.5439,7.0841,0;-1.4094,7.585,0;-2.8448,-.7237,0;-3.251,.1901,0;2.4404,2.8992,0;-4.144,2.529,0;-1.9103,6.7195,0;-1.931,-.3175,0;4.3547,2.2141,0;-.6126,5.4681,0;

Duplicates ChEBI181656_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181656_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181656_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181656_s0.sdf

Formula	C₂₂H₃₈O₇
MW	414.54
InChIKey	WGVQPPKZKAJDGR-LQFNOIFHNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	29
Number_Rings	2
Number_Bonds	68
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	8
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.79
logP	3.3113
PSA	102.29
MR	110.029
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-364.95543
PM7_Total_Energy_ev	-5284.56632
PM7_Electronic_Energy_ev	-47409.06178
PM7_Dipole_Debye	4.0456
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.782
PM7_LUMO_Energy_ev	1.049
PM7_COSMO_Area_square_ang	444.66
PM7_COSMO_Volue_cubic_ang	545.27
PM7_Electron_Affinity_ev	-1.049
PM7_Ionization_Energy_ev	9.782
PM7_Energy_Gap_ev	10.831
PM7_Global_Hardness_ev	5.4155
PM7_Global_Softness_ev	0.18465515649524514
PM7_Chemical_Potential_ev	-4.3665
PM7_Electronigativity_ev	4.3665
PM7_Back_Donation_Energy_ev	-1.353875
PM7_Electrophilicity_ev	1.7603473594312622
OPENEYE_Name	(2~{R})-2-[(2~{R},5~{R})-5-[(2~{R})-2-[(2~{S})-2-[(2~{S},5~{S})-5-[(2~{S})-2-hydroxybutyl]tetrahydrofuran-2-yl]propanoyl]oxybutyl]tetrahydrofuran-2-yl]propanoic acid
SMILES	C(=O)(C(C1CCC(O1)CC(CC)OC(=O)C(C2CCC(O2)CC(CC)O)C)C)O
Canonical_SMILES	CC[C@@H](OC(=O)[C@H]([C@@H]1CC[C@H](O1)C[C@H](CC)O)C)C[C@H]1CC[C@@H](O1)[C@H](C(=O)O)C
InChI	1/C22H38O7/c1-5-15(23)11-17-7-10-20(27-17)14(4)22(26)29-16(6-2)12-18-8-9-19(28-18)13(3)21(24)25/h13-20,23H,5-12H2,1-4H3,(H,24,25)/f/h24H
InChI_3D	1S/C22H38O7/c1-5-15(23)11-17-7-10-20(27-17)14(4)22(26)29-16(6-2)12-18-8-9-19(28-18)13(3)21(24)25/h13-20,23H,5-12H2,1-4H3,(H,24,25)/t13-,14+,15+,16-,17+,18-,19-,20+/m1/s1
AuxInfo	1/1/N:11,12,13,14,17,18,4,3,5,6,15,16,19,20,21,22,7,8,9,10,1,2,28,23,27,24,26,25,29/E:(24,25)/F:11,12,13,14,17,18,4,3,5,6,15,16,19,20,21,22,7,8,9,10,1,2,28,27,23,24,26,25,29/rA:67cCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s4;s3;s5;s6;;;;;s7;s8;s11;s12;s1s9s13;s2s10s14;s15s17;s16s18;d1;d2;s8s9;s7s10;s1;s21;s2s22;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s27;s28;/rC:3.0554,1.9655,0;-3.5347,1.1583,0;;-1.9413,3.6831,0;1.0015,0,0;-2.0476,2.6873,0;-2.8551,4.089,0;-.3065,.9518,0;1.3133,.9518,0;-3.0271,2.4783,0;-.4758,8.2001,0;-3.9617,-.673,0;1.3244,2.9673,0;-4.8547,1.6659,0;-1.9785,5.6036,0;-1.2203,.5456,0;-.9767,7.3346,0;-3.0479,-.2668,0;2.1899,2.4664,0;-3.9409,2.0721,0;-1.4776,6.4691,0;-2.1341,.1394,0;3.0543,.9655,0;-4.123,.3497,0;.5008,1.5426,0;-3.5283,3.349,0;3.922,2.4646,0;-.6121,5.9681,0;-2.5403,1.0532,0;.0518,-.4973,0;-.4893,-.1031,0;-1.4523,3.5788,0;-1.7868,4.1587,0;1.4904,-.1047,0;.9488,-.4972,0;-1.9954,2.19,0;-1.5476,2.6869,0;-3.2587,4.3841,0;-.5571,1.3845,0;1.7697,.7476,0;-2.8726,2.0028,0;-.043,7.9496,0;-.9085,8.4505,0;-.2253,8.6328,0;-4.1648,-.2161,0;-3.7586,-1.1298,0;-4.4186,-.876,0;1.074,2.5346,0;1.5749,3.4001,0;.8917,3.2178,0;-5.0578,2.1228,0;-4.6516,1.209,0;-5.3116,1.4628,0;-1.5458,5.3531,0;-2.4113,5.854,0;-1.4234,1.0025,0;-1.0172,.0887,0;-.5439,7.0841,0;-1.4094,7.585,0;-2.8448,-.7237,0;-3.251,.1901,0;2.4404,2.8992,0;-4.144,2.529,0;-1.9103,6.7195,0;-1.931,-.3175,0;4.3547,2.2141,0;-.6126,5.4681,0;
Duplicates	ChEBI181656_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181656_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181656_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181656_s0.sdf