CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI18471_s0 (7034)

Formula C₁₈H₃₀O₉

MW 390.43

InChIKey QPYZJXJBZOQDGA-PKSOQXRJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 27

Number_Rings 2

Number_Bonds 58

Rotat_Bonds 14

Unbranched_Chain 3

Chiral_Centers 8

ONatoms 9

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -0.98

logP -0.5683

PSA 153.75

MR 93.201

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -413.91611

PM7_Total_Energy_ev -5274.76714

PM7_Electronic_Energy_ev -42103.88817

PM7_Dipole_Debye 3.50395

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.002

PM7_LUMO_Energy_ev 0.572

PM7_COSMO_Area_square_ang 407.15

PM7_COSMO_Volue_cubic_ang 465.84

PM7_Electron_Affinity_ev -0.572

PM7_Ionization_Energy_ev 10.002

PM7_Energy_Gap_ev 10.574

PM7_Global_Hardness_ev 5.287

PM7_Global_Softness_ev 0.18914318138831096

PM7_Chemical_Potential_ev -4.715

PM7_Electronigativity_ev 4.715

PM7_Back_Donation_Energy_ev -1.32175

PM7_Electrophilicity_ev 2.1024423113296766

OPENEYE_Name 2-[(1~{R},2~{R})-3-oxo-2-[(4~{R})-4-[(2~{R},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxypentyl]cyclopentyl]acetic acid

SMILES C1(=O)CCC(C1CCCC(C)OC2C(C(C(C(O2)CO)O)O)O)CC(=O)O

Canonical_SMILES OC[C@H]1O[C@@H](O[C@@H](CCC[C@@H]2[C@H](CCC2=O)CC(=O)O)C)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C18H30O9/c1-9(26-18-17(25)16(24)15(23)13(8-19)27-18)3-2-4-11-10(7-14(21)22)5-6-12(11)20/h9-11,13,15-19,23-25H,2-8H2,1H3,(H,21,22)/f/h21H

InChI_3D 1S/C18H30O9/c1-9(26-18-17(25)16(24)15(23)13(8-19)27-18)3-2-4-11-10(7-14(21)22)5-6-12(11)20/h9-11,13,15-19,23-25H,2-8H2,1H3,(H,21,22)/t9-,10-,11-,13-,15-,16+,17-,18-/m1/s1

AuxInfo 1/1/N:12,16,17,14,4,3,13,15,18,6,5,1,10,2,8,7,9,11,26,19,20,22,24,23,25,27,21/E:(21,22)/F:12,16,17,14,4,3,13,15,18,6,5,1,10,2,8,7,9,11,26,19,22,20,24,23,25,27,21/rA:57cCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s1;s4s5;;s7;s7;s8;s9;;s2s6;s5;s10;s14;s16;s12s17;d1;d2;s10s11;s2;s7;s8;s9;s15;s11s18;s3;s3;s4;s4;s5;s6;s7;s8;s9;s10;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s22;s23;s24;s25;s26;/rC:-3.1451,4.051,0;-2.043,7.7132,0;-4.1445,3.9837,0;-4.5166,4.9167,0;-2.8982,5.0215,0;-3.7451,5.5533,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.4973,3.0337,0;-2.6619,6.9278,0;-1.2561,4.4165,0;-2.5903,1.1954,0;-.3178,4.0708,0;.6206,3.7251,0;1.5589,3.3794,0;-2.5052,3.2826,0;-1.0533,7.5699,0;0,2.0104,0;-2.4137,8.642,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-3.5748,1.0198,0;1.2132,2.441,0;-4.6256,3.8477,0;-4.0592,3.491,0;-4.7933,5.3331,0;-4.9594,4.6845,0;-2.6776,5.4702,0;-4.1026,5.9028,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;2.6701,3.5028,0;2.3244,2.5645,0;2.9664,2.8608,0;-3.0546,7.2373,0;-2.2692,6.6183,0;-1.0832,4.8857,0;-1.4289,3.9474,0;-2.5025,.7032,0;-2.6781,1.6877,0;-.1449,4.54,0;-.4906,3.6016,0;.7934,4.1943,0;.4477,3.2559,0;1.7318,3.8486,0;-2.1042,9.0347,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-3.7449,.5497,0;

Duplicates ChEBI18471_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18471_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18471_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18471_s0.sdf

Formula	C₁₈H₃₀O₉
MW	390.43
InChIKey	QPYZJXJBZOQDGA-PKSOQXRJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	27
Number_Rings	2
Number_Bonds	58
Rotat_Bonds	14
Unbranched_Chain	3
Chiral_Centers	8
ONatoms	9
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-0.98
logP	-0.5683
PSA	153.75
MR	93.201
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-413.91611
PM7_Total_Energy_ev	-5274.76714
PM7_Electronic_Energy_ev	-42103.88817
PM7_Dipole_Debye	3.50395
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.002
PM7_LUMO_Energy_ev	0.572
PM7_COSMO_Area_square_ang	407.15
PM7_COSMO_Volue_cubic_ang	465.84
PM7_Electron_Affinity_ev	-0.572
PM7_Ionization_Energy_ev	10.002
PM7_Energy_Gap_ev	10.574
PM7_Global_Hardness_ev	5.287
PM7_Global_Softness_ev	0.18914318138831096
PM7_Chemical_Potential_ev	-4.715
PM7_Electronigativity_ev	4.715
PM7_Back_Donation_Energy_ev	-1.32175
PM7_Electrophilicity_ev	2.1024423113296766
OPENEYE_Name	2-[(1~{R},2~{R})-3-oxo-2-[(4~{R})-4-[(2~{R},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxypentyl]cyclopentyl]acetic acid
SMILES	C1(=O)CCC(C1CCCC(C)OC2C(C(C(C(O2)CO)O)O)O)CC(=O)O
Canonical_SMILES	OC[C@H]1O[C@@H](O[C@@H](CCC[C@@H]2[C@H](CCC2=O)CC(=O)O)C)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C18H30O9/c1-9(26-18-17(25)16(24)15(23)13(8-19)27-18)3-2-4-11-10(7-14(21)22)5-6-12(11)20/h9-11,13,15-19,23-25H,2-8H2,1H3,(H,21,22)/f/h21H
InChI_3D	1S/C18H30O9/c1-9(26-18-17(25)16(24)15(23)13(8-19)27-18)3-2-4-11-10(7-14(21)22)5-6-12(11)20/h9-11,13,15-19,23-25H,2-8H2,1H3,(H,21,22)/t9-,10-,11-,13-,15-,16+,17-,18-/m1/s1
AuxInfo	1/1/N:12,16,17,14,4,3,13,15,18,6,5,1,10,2,8,7,9,11,26,19,20,22,24,23,25,27,21/E:(21,22)/F:12,16,17,14,4,3,13,15,18,6,5,1,10,2,8,7,9,11,26,19,22,20,24,23,25,27,21/rA:57cCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s1;s4s5;;s7;s7;s8;s9;;s2s6;s5;s10;s14;s16;s12s17;d1;d2;s10s11;s2;s7;s8;s9;s15;s11s18;s3;s3;s4;s4;s5;s6;s7;s8;s9;s10;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s22;s23;s24;s25;s26;/rC:-3.1451,4.051,0;-2.043,7.7132,0;-4.1445,3.9837,0;-4.5166,4.9167,0;-2.8982,5.0215,0;-3.7451,5.5533,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.4973,3.0337,0;-2.6619,6.9278,0;-1.2561,4.4165,0;-2.5903,1.1954,0;-.3178,4.0708,0;.6206,3.7251,0;1.5589,3.3794,0;-2.5052,3.2826,0;-1.0533,7.5699,0;0,2.0104,0;-2.4137,8.642,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-3.5748,1.0198,0;1.2132,2.441,0;-4.6256,3.8477,0;-4.0592,3.491,0;-4.7933,5.3331,0;-4.9594,4.6845,0;-2.6776,5.4702,0;-4.1026,5.9028,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;2.6701,3.5028,0;2.3244,2.5645,0;2.9664,2.8608,0;-3.0546,7.2373,0;-2.2692,6.6183,0;-1.0832,4.8857,0;-1.4289,3.9474,0;-2.5025,.7032,0;-2.6781,1.6877,0;-.1449,4.54,0;-.4906,3.6016,0;.7934,4.1943,0;.4477,3.2559,0;1.7318,3.8486,0;-2.1042,9.0347,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-3.7449,.5497,0;
Duplicates	ChEBI18471_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18471_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18471_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18471_s0.sdf