CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182840_s0 (97786)

Formula C₁₇H₃₂O₈

MW 364.43

InChIKey KOPWGKUEIMDQOP-QWOVJGMINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 25

Number_Rings 1

Number_Bonds 57

Rotat_Bonds 16

Unbranched_Chain 4

Chiral_Centers 7

ONatoms 8

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.67

logP 0.3952

PSA 136.68

MR 90.308

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -403.52526

PM7_Total_Energy_ev -4884.31596

PM7_Electronic_Energy_ev -37542.17906

PM7_Dipole_Debye 3.27928

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.706

PM7_LUMO_Energy_ev 0.519

PM7_COSMO_Area_square_ang 399.9

PM7_COSMO_Volue_cubic_ang 454.86

PM7_Electron_Affinity_ev -0.519

PM7_Ionization_Energy_ev 9.706

PM7_Energy_Gap_ev 10.225

PM7_Global_Hardness_ev 5.1125

PM7_Global_Softness_ev 0.19559902200489

PM7_Chemical_Potential_ev -4.5935

PM7_Electronigativity_ev 4.5935

PM7_Back_Donation_Energy_ev -1.278125

PM7_Electrophilicity_ev 2.0635933740831294

OPENEYE_Name (3~{R},8~{R},10~{R})-10-[(2~{R},3~{S},5~{R},6~{R})-3,5-dihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-3,8-dihydroxy-undecanoic acid

SMILES C(=O)(CC(CCCCC(CC(C)OC1C(CC(C(O1)C)O)O)O)O)O

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

InChI 1/C17H32O8/c1-10(24-17-15(21)9-14(20)11(2)25-17)7-12(18)5-3-4-6-13(19)8-16(22)23/h10-15,17-21H,3-9H2,1-2H3,(H,22,23)/f/h22H

InChI_3D 1S/C17H32O8/c1-10(24-17-15(21)9-14(20)11(2)25-17)7-12(18)5-3-4-6-13(19)8-16(22)23/h10-15,17-21H,3-9H2,1-2H3,(H,22,23)/t10-,11-,12-,13-,14-,15+,17-/m1/s1

AuxInfo 1/1/N:8,7,11,10,13,12,14,9,2,15,5,17,16,3,4,1,6,24,23,21,22,18,20,25,19/E:(22,23)/F:8,7,11,10,13,12,14,9,2,15,5,17,16,3,4,1,6,24,23,21,22,20,18,25,19/rA:57cCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;;s1;;s10;s10;s11;;s8s14;s9s12;s13s14;d1;s5s6;s1;s3;s4;s16;s17;s6s15;s2;s2;s3;s4;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s20;s21;s22;s23;s24;/rC:-6.8861,6.4908,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.2132,2.441,0;2.4973,3.0337,0;-5.9478,6.1451,0;-3.1328,5.108,0;-2.1944,4.7622,0;-4.0711,5.4537,0;-1.2561,4.4165,0;.6206,3.7251,0;1.5589,3.3794,0;-5.0095,5.7994,0;-.3178,4.0708,0;-7.0559,7.4763,0;0,2.0104,0;-7.6547,5.851,0;-1.4629,-1.1481,0;2.5912,.7997,0;-4.6637,6.7377,0;.028,5.0091,0;1.2132,2.441,0;.321,-.3833,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;-1.6824,2.2682,0;-.744,2.6139,0;-1.3861,2.9102,0;2.6701,3.5028,0;2.3244,2.5645,0;2.9664,2.8608,0;-5.7749,6.6143,0;-6.1206,5.6759,0;-3.3056,4.6388,0;-2.9599,5.5771,0;-2.0216,5.2314,0;-2.3673,4.2931,0;-4.244,4.9845,0;-3.8983,5.9228,0;-1.0832,4.8857,0;-1.4289,3.9474,0;.4477,3.2559,0;.7934,4.1943,0;1.7318,3.8486,0;-5.1823,5.3302,0;-.4906,3.6016,0;-8.1239,6.0239,0;-1.9551,-1.2359,0;2.9122,.4164,0;-4.9836,7.122,0;-.2919,5.3934,0;

Duplicates ChEBI182840_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182840_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182840_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182840_s0.sdf

Formula	C₁₇H₃₂O₈
MW	364.43
InChIKey	KOPWGKUEIMDQOP-QWOVJGMINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	25
Number_Rings	1
Number_Bonds	57
Rotat_Bonds	16
Unbranched_Chain	4
Chiral_Centers	7
ONatoms	8
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.67
logP	0.3952
PSA	136.68
MR	90.308
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-403.52526
PM7_Total_Energy_ev	-4884.31596
PM7_Electronic_Energy_ev	-37542.17906
PM7_Dipole_Debye	3.27928
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.706
PM7_LUMO_Energy_ev	0.519
PM7_COSMO_Area_square_ang	399.9
PM7_COSMO_Volue_cubic_ang	454.86
PM7_Electron_Affinity_ev	-0.519
PM7_Ionization_Energy_ev	9.706
PM7_Energy_Gap_ev	10.225
PM7_Global_Hardness_ev	5.1125
PM7_Global_Softness_ev	0.19559902200489
PM7_Chemical_Potential_ev	-4.5935
PM7_Electronigativity_ev	4.5935
PM7_Back_Donation_Energy_ev	-1.278125
PM7_Electrophilicity_ev	2.0635933740831294
OPENEYE_Name	(3~{R},8~{R},10~{R})-10-[(2~{R},3~{S},5~{R},6~{R})-3,5-dihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-3,8-dihydroxy-undecanoic acid
SMILES	C(=O)(CC(CCCCC(CC(C)OC1C(CC(C(O1)C)O)O)O)O)O
Canonical_SMILES	O[C@@H](C[C@H](O[C@@H]1O[C@H](C)[C@@H](C[C@@H]1O)O)C)CCCC[C@H](CC(=O)O)O
InChI	1/C17H32O8/c1-10(24-17-15(21)9-14(20)11(2)25-17)7-12(18)5-3-4-6-13(19)8-16(22)23/h10-15,17-21H,3-9H2,1-2H3,(H,22,23)/f/h22H
InChI_3D	1S/C17H32O8/c1-10(24-17-15(21)9-14(20)11(2)25-17)7-12(18)5-3-4-6-13(19)8-16(22)23/h10-15,17-21H,3-9H2,1-2H3,(H,22,23)/t10-,11-,12-,13-,14-,15+,17-/m1/s1
AuxInfo	1/1/N:8,7,11,10,13,12,14,9,2,15,5,17,16,3,4,1,6,24,23,21,22,18,20,25,19/E:(22,23)/F:8,7,11,10,13,12,14,9,2,15,5,17,16,3,4,1,6,24,23,21,22,20,18,25,19/rA:57cCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;;s1;;s10;s10;s11;;s8s14;s9s12;s13s14;d1;s5s6;s1;s3;s4;s16;s17;s6s15;s2;s2;s3;s4;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s20;s21;s22;s23;s24;/rC:-6.8861,6.4908,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.2132,2.441,0;2.4973,3.0337,0;-5.9478,6.1451,0;-3.1328,5.108,0;-2.1944,4.7622,0;-4.0711,5.4537,0;-1.2561,4.4165,0;.6206,3.7251,0;1.5589,3.3794,0;-5.0095,5.7994,0;-.3178,4.0708,0;-7.0559,7.4763,0;0,2.0104,0;-7.6547,5.851,0;-1.4629,-1.1481,0;2.5912,.7997,0;-4.6637,6.7377,0;.028,5.0091,0;1.2132,2.441,0;.321,-.3833,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;-1.6824,2.2682,0;-.744,2.6139,0;-1.3861,2.9102,0;2.6701,3.5028,0;2.3244,2.5645,0;2.9664,2.8608,0;-5.7749,6.6143,0;-6.1206,5.6759,0;-3.3056,4.6388,0;-2.9599,5.5771,0;-2.0216,5.2314,0;-2.3673,4.2931,0;-4.244,4.9845,0;-3.8983,5.9228,0;-1.0832,4.8857,0;-1.4289,3.9474,0;.4477,3.2559,0;.7934,4.1943,0;1.7318,3.8486,0;-5.1823,5.3302,0;-.4906,3.6016,0;-8.1239,6.0239,0;-1.9551,-1.2359,0;2.9122,.4164,0;-4.9836,7.122,0;-.2919,5.3934,0;
Duplicates	ChEBI182840_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182840_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182840_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182840_s0.sdf