CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181739_s0 (97167)

Formula C₂₀H₃₄O₇

MW 386.48

InChIKey VIHRKOVEWCGJQP-QWOVJGMINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 27

Number_Rings 2

Number_Bonds 62

Rotat_Bonds 12

Unbranched_Chain 1

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 1.8

logP 2.5311

PSA 102.29

MR 100.415

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -354.53116

PM7_Total_Energy_ev -4984.69965

PM7_Electronic_Energy_ev -41840.40295

PM7_Dipole_Debye 3.66575

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.752

PM7_LUMO_Energy_ev 0.987

PM7_COSMO_Area_square_ang 428.5

PM7_COSMO_Volue_cubic_ang 499.33

PM7_Electron_Affinity_ev -0.987

PM7_Ionization_Energy_ev 9.752

PM7_Energy_Gap_ev 10.739

PM7_Global_Hardness_ev 5.3695

PM7_Global_Softness_ev 0.1862370798025887

PM7_Chemical_Potential_ev -4.3825

PM7_Electronigativity_ev 4.3825

PM7_Back_Donation_Energy_ev -1.342375

PM7_Electrophilicity_ev 1.788463194897104

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

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

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

InChI 1/C20H34O7/c1-11(21)9-15-5-8-18(26-15)14(4)20(24)25-12(2)10-16-6-7-17(27-16)13(3)19(22)23/h11-18,21H,5-10H2,1-4H3,(H,22,23)/f/h22H

InChI_3D 1S/C20H34O7/c1-11(21)9-15-5-8-18(26-15)14(4)20(24)25-12(2)10-16-6-7-17(27-16)13(3)19(22)23/h11-18,21H,5-10H2,1-4H3,(H,22,23)/t11-,12+,13+,14-,15-,16+,17+,18-/m0/s1

AuxInfo 1/1/N:13,14,11,12,4,3,5,6,15,16,19,20,17,18,7,8,9,10,1,2,26,21,25,22,27,24,23/E:(22,23)/F:13,14,11,12,4,3,5,6,15,16,19,20,17,18,7,8,9,10,1,2,26,25,21,22,27,24,23/rA:61cCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s4;s3;s5;s6;;;;;s7;s8;s1s9s11;s2s10s12;s13s15;s14s16;d1;d2;s8s9;s7s10;s1;s19;s2s20;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;s18;s19;s20;s25;s26;/rC:3.0554,1.9655,0;-3.041,2.68,0;;-5.7212,3.9954,0;1.0015,0,0;-4.7197,3.9957,0;-6.0274,3.0435,0;-.3065,.9518,0;1.3133,.9518,0;-4.4076,3.044,0;1.3244,2.9673,0;-3.4051,1.3134,0;-7.5301,.447,0;-1.8102,3.5477,0;-6.5283,2.178,0;-.8077,1.8171,0;2.1899,2.4664,0;-3.9063,2.1787,0;-7.0292,1.3125,0;-1.309,2.6824,0;3.0543,.9655,0;-3.0424,3.68,0;.5008,1.5426,0;-5.2198,2.4529,0;3.922,2.4646,0;-7.8947,1.8134,0;-2.1743,2.1812,0;.0518,-.4973,0;-.4893,-.1031,0;-5.6695,4.4927,0;-6.2105,4.0983,0;1.4904,-.1047,0;.9488,-.4972,0;-4.2308,4.1006,0;-4.7725,4.4929,0;-6.4843,3.2464,0;-.7634,.7487,0;1.7697,.7476,0;-3.9512,3.2484,0;1.074,2.5346,0;1.5749,3.4001,0;.8917,3.2178,0;-3.8378,1.0628,0;-2.9724,1.564,0;-3.1545,.8808,0;-7.9629,.6974,0;-7.0974,.1965,0;-7.7806,.0142,0;-1.3775,3.7984,0;-2.2429,3.2971,0;-2.0608,3.9804,0;-6.961,2.4284,0;-6.0955,1.9275,0;-.3751,2.0677,0;-1.2404,1.5665,0;2.4404,2.8992,0;-4.339,1.9281,0;-6.5965,1.062,0;-.8763,2.933,0;4.3547,2.2141,0;-7.8942,2.3134,0;

Duplicates ChEBI181739_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181739_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181739_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181739_s0.sdf

Formula	C₂₀H₃₄O₇
MW	386.48
InChIKey	VIHRKOVEWCGJQP-QWOVJGMINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	27
Number_Rings	2
Number_Bonds	62
Rotat_Bonds	12
Unbranched_Chain	1
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	1.8
logP	2.5311
PSA	102.29
MR	100.415
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-354.53116
PM7_Total_Energy_ev	-4984.69965
PM7_Electronic_Energy_ev	-41840.40295
PM7_Dipole_Debye	3.66575
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.752
PM7_LUMO_Energy_ev	0.987
PM7_COSMO_Area_square_ang	428.5
PM7_COSMO_Volue_cubic_ang	499.33
PM7_Electron_Affinity_ev	-0.987
PM7_Ionization_Energy_ev	9.752
PM7_Energy_Gap_ev	10.739
PM7_Global_Hardness_ev	5.3695
PM7_Global_Softness_ev	0.1862370798025887
PM7_Chemical_Potential_ev	-4.3825
PM7_Electronigativity_ev	4.3825
PM7_Back_Donation_Energy_ev	-1.342375
PM7_Electrophilicity_ev	1.788463194897104
OPENEYE_Name	(2~{R})-2-[(2~{R},5~{R})-5-[(2~{R})-2-[(2~{S})-2-[(2~{S},5~{S})-5-[(2~{S})-2-hydroxypropyl]tetrahydrofuran-2-yl]propanoyl]oxypropyl]tetrahydrofuran-2-yl]propanoic acid
SMILES	C(=O)(C(C1CCC(O1)CC(C)OC(=O)C(C2CCC(O2)CC(C)O)C)C)O
Canonical_SMILES	C[C@@H](C[C@@H]1CC[C@H](O1)[C@@H](C(=O)O[C@@H](C[C@H]1CC[C@@H](O1)[C@H](C(=O)O)C)C)C)O
InChI	1/C20H34O7/c1-11(21)9-15-5-8-18(26-15)14(4)20(24)25-12(2)10-16-6-7-17(27-16)13(3)19(22)23/h11-18,21H,5-10H2,1-4H3,(H,22,23)/f/h22H
InChI_3D	1S/C20H34O7/c1-11(21)9-15-5-8-18(26-15)14(4)20(24)25-12(2)10-16-6-7-17(27-16)13(3)19(22)23/h11-18,21H,5-10H2,1-4H3,(H,22,23)/t11-,12+,13+,14-,15-,16+,17+,18-/m0/s1
AuxInfo	1/1/N:13,14,11,12,4,3,5,6,15,16,19,20,17,18,7,8,9,10,1,2,26,21,25,22,27,24,23/E:(22,23)/F:13,14,11,12,4,3,5,6,15,16,19,20,17,18,7,8,9,10,1,2,26,25,21,22,27,24,23/rA:61cCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s4;s3;s5;s6;;;;;s7;s8;s1s9s11;s2s10s12;s13s15;s14s16;d1;d2;s8s9;s7s10;s1;s19;s2s20;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;s18;s19;s20;s25;s26;/rC:3.0554,1.9655,0;-3.041,2.68,0;;-5.7212,3.9954,0;1.0015,0,0;-4.7197,3.9957,0;-6.0274,3.0435,0;-.3065,.9518,0;1.3133,.9518,0;-4.4076,3.044,0;1.3244,2.9673,0;-3.4051,1.3134,0;-7.5301,.447,0;-1.8102,3.5477,0;-6.5283,2.178,0;-.8077,1.8171,0;2.1899,2.4664,0;-3.9063,2.1787,0;-7.0292,1.3125,0;-1.309,2.6824,0;3.0543,.9655,0;-3.0424,3.68,0;.5008,1.5426,0;-5.2198,2.4529,0;3.922,2.4646,0;-7.8947,1.8134,0;-2.1743,2.1812,0;.0518,-.4973,0;-.4893,-.1031,0;-5.6695,4.4927,0;-6.2105,4.0983,0;1.4904,-.1047,0;.9488,-.4972,0;-4.2308,4.1006,0;-4.7725,4.4929,0;-6.4843,3.2464,0;-.7634,.7487,0;1.7697,.7476,0;-3.9512,3.2484,0;1.074,2.5346,0;1.5749,3.4001,0;.8917,3.2178,0;-3.8378,1.0628,0;-2.9724,1.564,0;-3.1545,.8808,0;-7.9629,.6974,0;-7.0974,.1965,0;-7.7806,.0142,0;-1.3775,3.7984,0;-2.2429,3.2971,0;-2.0608,3.9804,0;-6.961,2.4284,0;-6.0955,1.9275,0;-.3751,2.0677,0;-1.2404,1.5665,0;2.4404,2.8992,0;-4.339,1.9281,0;-6.5965,1.062,0;-.8763,2.933,0;4.3547,2.2141,0;-7.8942,2.3134,0;
Duplicates	ChEBI181739_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181739_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181739_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181739_s0.sdf