CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182903_s0 (97825)

Formula C₂₁H₃₆O₇

MW 400.51

InChIKey JZCRGJSEBZCNAR-MPIMZMORNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 28

Number_Rings 2

Number_Bonds 65

Rotat_Bonds 13

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 2.3

logP 2.9212

PSA 102.29

MR 105.222

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -360.0051

PM7_Total_Energy_ev -5134.67091

PM7_Electronic_Energy_ev -44179.63895

PM7_Dipole_Debye 4.35758

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.788

PM7_LUMO_Energy_ev 1.009

PM7_COSMO_Area_square_ang 443.52

PM7_COSMO_Volue_cubic_ang 524.51

PM7_Electron_Affinity_ev -1.009

PM7_Ionization_Energy_ev 9.788

PM7_Energy_Gap_ev 10.797

PM7_Global_Hardness_ev 5.3985

PM7_Global_Softness_ev 0.1852366398073539

PM7_Chemical_Potential_ev -4.3895

PM7_Electronigativity_ev 4.3895

PM7_Back_Donation_Energy_ev -1.349625

PM7_Electrophilicity_ev 1.7845429517458553

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]oxypropyl]tetrahydrofuran-2-yl]propanoic acid

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

Canonical_SMILES CC[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/C21H36O7/c1-5-15(22)11-17-7-9-19(28-17)14(4)21(25)26-12(2)10-16-6-8-18(27-16)13(3)20(23)24/h12-19,22H,5-11H2,1-4H3,(H,23,24)/f/h23H

InChI_3D 1S/C21H36O7/c1-5-15(22)11-17-7-9-19(28-17)14(4)21(25)26-12(2)10-16-6-8-18(27-16)13(3)20(23)24/h12-19,22H,5-11H2,1-4H3,(H,23,24)/t12-,13-,14+,15+,16-,17+,18-,19+/m1/s1

AuxInfo 1/1/N:11,14,12,13,17,3,4,5,6,15,16,20,18,19,21,7,8,9,10,1,2,27,22,26,23,28,24,25/E:(23,24)/F:11,14,12,13,17,3,4,5,6,15,16,20,18,19,21,7,8,9,10,1,2,27,26,22,23,28,24,25/rA:64cCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s3;s4;s5;s6;;;;;s7;s8;s11;s1s9s12;s2s10s13;s14s15;s16s17;d1;d2;s7s9;s8s10;s1;s21;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;s17;s18;s19;s20;s21;s26;s27;/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;-.3065,.9518,0;-6.0274,3.0435,0;1.3133,.9518,0;-4.4076,3.044,0;-8.4067,-1.0676,0;1.3244,2.9673,0;-3.4051,1.3134,0;-1.8102,3.5477,0;-.8077,1.8171,0;-6.904,1.5288,0;-7.9058,-.2021,0;2.1899,2.4664,0;-3.9063,2.1787,0;-1.309,2.6824,0;-7.4049,.6634,0;3.0543,.9655,0;-3.0424,3.68,0;.5008,1.5426,0;-5.2198,2.4529,0;3.922,2.4646,0;-8.2704,1.1643,0;-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;-.7634,.7487,0;-6.4843,3.2464,0;1.7697,.7476,0;-3.9512,3.2484,0;-7.974,-1.3181,0;-8.8395,-.8172,0;-8.6572,-1.5004,0;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;-1.3775,3.7984,0;-2.2429,3.2971,0;-2.0608,3.9804,0;-.3751,2.0677,0;-1.2404,1.5665,0;-7.3367,1.7793,0;-6.4712,1.2784,0;-8.3386,.0483,0;-7.4731,-.4526,0;2.4404,2.8992,0;-4.339,1.9281,0;-.8763,2.933,0;-6.9721,.4129,0;4.3547,2.2141,0;-8.2699,1.6643,0;

Duplicates ChEBI182903_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182903_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182903_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182903_s0.sdf

Formula	C₂₁H₃₆O₇
MW	400.51
InChIKey	JZCRGJSEBZCNAR-MPIMZMORNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	28
Number_Rings	2
Number_Bonds	65
Rotat_Bonds	13
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	2.3
logP	2.9212
PSA	102.29
MR	105.222
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-360.0051
PM7_Total_Energy_ev	-5134.67091
PM7_Electronic_Energy_ev	-44179.63895
PM7_Dipole_Debye	4.35758
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.788
PM7_LUMO_Energy_ev	1.009
PM7_COSMO_Area_square_ang	443.52
PM7_COSMO_Volue_cubic_ang	524.51
PM7_Electron_Affinity_ev	-1.009
PM7_Ionization_Energy_ev	9.788
PM7_Energy_Gap_ev	10.797
PM7_Global_Hardness_ev	5.3985
PM7_Global_Softness_ev	0.1852366398073539
PM7_Chemical_Potential_ev	-4.3895
PM7_Electronigativity_ev	4.3895
PM7_Back_Donation_Energy_ev	-1.349625
PM7_Electrophilicity_ev	1.7845429517458553
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]oxypropyl]tetrahydrofuran-2-yl]propanoic acid
SMILES	C(=O)(C(C1CCC(O1)CC(C)OC(=O)C(C2CCC(O2)CC(CC)O)C)C)O
Canonical_SMILES	CC[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/C21H36O7/c1-5-15(22)11-17-7-9-19(28-17)14(4)21(25)26-12(2)10-16-6-8-18(27-16)13(3)20(23)24/h12-19,22H,5-11H2,1-4H3,(H,23,24)/f/h23H
InChI_3D	1S/C21H36O7/c1-5-15(22)11-17-7-9-19(28-17)14(4)21(25)26-12(2)10-16-6-8-18(27-16)13(3)20(23)24/h12-19,22H,5-11H2,1-4H3,(H,23,24)/t12-,13-,14+,15+,16-,17+,18-,19+/m1/s1
AuxInfo	1/1/N:11,14,12,13,17,3,4,5,6,15,16,20,18,19,21,7,8,9,10,1,2,27,22,26,23,28,24,25/E:(23,24)/F:11,14,12,13,17,3,4,5,6,15,16,20,18,19,21,7,8,9,10,1,2,27,26,22,23,28,24,25/rA:64cCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s3;s4;s5;s6;;;;;s7;s8;s11;s1s9s12;s2s10s13;s14s15;s16s17;d1;d2;s7s9;s8s10;s1;s21;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;s17;s18;s19;s20;s21;s26;s27;/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;-.3065,.9518,0;-6.0274,3.0435,0;1.3133,.9518,0;-4.4076,3.044,0;-8.4067,-1.0676,0;1.3244,2.9673,0;-3.4051,1.3134,0;-1.8102,3.5477,0;-.8077,1.8171,0;-6.904,1.5288,0;-7.9058,-.2021,0;2.1899,2.4664,0;-3.9063,2.1787,0;-1.309,2.6824,0;-7.4049,.6634,0;3.0543,.9655,0;-3.0424,3.68,0;.5008,1.5426,0;-5.2198,2.4529,0;3.922,2.4646,0;-8.2704,1.1643,0;-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;-.7634,.7487,0;-6.4843,3.2464,0;1.7697,.7476,0;-3.9512,3.2484,0;-7.974,-1.3181,0;-8.8395,-.8172,0;-8.6572,-1.5004,0;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;-1.3775,3.7984,0;-2.2429,3.2971,0;-2.0608,3.9804,0;-.3751,2.0677,0;-1.2404,1.5665,0;-7.3367,1.7793,0;-6.4712,1.2784,0;-8.3386,.0483,0;-7.4731,-.4526,0;2.4404,2.8992,0;-4.339,1.9281,0;-.8763,2.933,0;-6.9721,.4129,0;4.3547,2.2141,0;-8.2699,1.6643,0;
Duplicates	ChEBI182903_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182903_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182903_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182903_s0.sdf