CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI37419 (12067)

Formula C₁₉H₃₀O₈

MW 386.44

InChIKey MUTMEENBPQXSKZ-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 13

Unbranched_Chain 6

Chiral_Centers 7

ONatoms 8

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -0.76

logP 0.627

PSA 133.52

MR 96.3722

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -357.51743

PM7_Total_Energy_ev -5101.78983

PM7_Electronic_Energy_ev -43344.05628

PM7_Dipole_Debye 3.09517

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.953

PM7_LUMO_Energy_ev 0.688

PM7_COSMO_Area_square_ang 382.04

PM7_COSMO_Volue_cubic_ang 468.48

PM7_Electron_Affinity_ev -0.688

PM7_Ionization_Energy_ev 9.953

PM7_Energy_Gap_ev 10.641

PM7_Global_Hardness_ev 5.3205

PM7_Global_Softness_ev 0.18795226012592803

PM7_Chemical_Potential_ev -4.6325

PM7_Electronigativity_ev 4.6325

PM7_Back_Donation_Energy_ev -1.330125

PM7_Electrophilicity_ev 2.0167330373085237

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

SMILES C1(=O)CCC(C1CC=CCCOC2C(C(C(C(O2)CC)O)O)O)CC(=O)O

Canonical_SMILES CC[C@H]1O[C@@H](OCC/C=CC[C@@H]2[C@H](CCC2=O)CC(=O)O)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C19H30O8/c1-2-14-16(23)17(24)18(25)19(27-14)26-9-5-3-4-6-12-11(10-15(21)22)7-8-13(12)20/h3-4,11-12,14,16-19,23-25H,2,5-10H2,1H3,(H,21,22)/f/h21H

InChI_3D 1S/C19H30O8/c1-2-14-16(23)17(24)18(25)19(27-14)26-9-5-3-4-6-12-11(10-15(21)22)7-8-13(12)20/h3-4,11-12,14,16-19,23-25H,2,5-10H2,1H3,(H,21,22)/b4-3-/t11-,12-,14-,16-,17+,18-,19-/m1/s1

AuxInfo 1/1/N:14,18,3,2,16,15,6,5,19,17,8,7,1,12,4,10,9,11,13,20,21,23,25,24,26,27,22/E:(21,22)/F:14,18,3,2,16,15,6,5,19,17,8,7,1,12,4,10,9,11,13,20,23,21,25,24,26,27,22/rA:57cCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w2;;s1;s5;s1;s6s7;;s9;s9;s10;s11;;s2s7;s3;s4s8;s12s14;s16;d1;d4;s12s13;s4;s9;s10;s11;s13s19;s2;s3;s5;s5;s6;s6;s7;s8;s9;s10;s11;s12;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s23;s24;s25;s26;/rC:5.0853,7.5645,0;3.2358,5.4258,0;2.2504,5.2561,0;1.5834,9.1018,0;5.7849,8.2813,0;5.3164,9.1698,0;4.1866,8.0063,0;4.3314,8.9958,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.8182,4.0831,0;3.5816,6.3642,0;1.9046,4.3177,0;2.5827,9.0633,0;-1.4725,3.1448,0;1.5589,3.3794,0;5.2548,6.579,0;1.1172,9.9865,0;0,2.0104,0;1.0504,8.2557,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;1.2132,2.441,0;3.5557,5.0416,0;1.9305,5.6403,0;6.2005,8.5592,0;6.1045,7.8968,0;5.179,9.6506,0;5.7804,9.3561,0;3.702,8.1296,0;4.2973,9.4946,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;-1.349,4.256,0;-1.9911,4.5523,0;-2.2874,3.9103,0;3.1124,6.537,0;4.0507,6.1913,0;2.3738,4.1449,0;1.4355,4.4906,0;2.602,9.5629,0;2.5634,8.5636,0;-1.0033,3.3177,0;-1.9417,2.9719,0;2.0281,3.2065,0;1.0898,3.5522,0;.5508,8.275,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;

Duplicates ChEBI37419

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37419.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37419.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37419.sdf

Formula	C₁₉H₃₀O₈
MW	386.44
InChIKey	MUTMEENBPQXSKZ-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	13
Unbranched_Chain	6
Chiral_Centers	7
ONatoms	8
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-0.76
logP	0.627
PSA	133.52
MR	96.3722
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-357.51743
PM7_Total_Energy_ev	-5101.78983
PM7_Electronic_Energy_ev	-43344.05628
PM7_Dipole_Debye	3.09517
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.953
PM7_LUMO_Energy_ev	0.688
PM7_COSMO_Area_square_ang	382.04
PM7_COSMO_Volue_cubic_ang	468.48
PM7_Electron_Affinity_ev	-0.688
PM7_Ionization_Energy_ev	9.953
PM7_Energy_Gap_ev	10.641
PM7_Global_Hardness_ev	5.3205
PM7_Global_Softness_ev	0.18795226012592803
PM7_Chemical_Potential_ev	-4.6325
PM7_Electronigativity_ev	4.6325
PM7_Back_Donation_Energy_ev	-1.330125
PM7_Electrophilicity_ev	2.0167330373085237
OPENEYE_Name	2-[(1~{R},2~{R})-2-[(~{Z})-5-[(2~{R},3~{R},4~{S},5~{S},6~{R})-6-ethyl-3,4,5-trihydroxy-tetrahydropyran-2-yl]oxypent-2-enyl]-3-oxo-cyclopentyl]acetic acid
SMILES	C1(=O)CCC(C1CC=CCCOC2C(C(C(C(O2)CC)O)O)O)CC(=O)O
Canonical_SMILES	CC[C@H]1O[C@@H](OCC/C=CC[C@@H]2[C@H](CCC2=O)CC(=O)O)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C19H30O8/c1-2-14-16(23)17(24)18(25)19(27-14)26-9-5-3-4-6-12-11(10-15(21)22)7-8-13(12)20/h3-4,11-12,14,16-19,23-25H,2,5-10H2,1H3,(H,21,22)/f/h21H
InChI_3D	1S/C19H30O8/c1-2-14-16(23)17(24)18(25)19(27-14)26-9-5-3-4-6-12-11(10-15(21)22)7-8-13(12)20/h3-4,11-12,14,16-19,23-25H,2,5-10H2,1H3,(H,21,22)/b4-3-/t11-,12-,14-,16-,17+,18-,19-/m1/s1
AuxInfo	1/1/N:14,18,3,2,16,15,6,5,19,17,8,7,1,12,4,10,9,11,13,20,21,23,25,24,26,27,22/E:(21,22)/F:14,18,3,2,16,15,6,5,19,17,8,7,1,12,4,10,9,11,13,20,23,21,25,24,26,27,22/rA:57cCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w2;;s1;s5;s1;s6s7;;s9;s9;s10;s11;;s2s7;s3;s4s8;s12s14;s16;d1;d4;s12s13;s4;s9;s10;s11;s13s19;s2;s3;s5;s5;s6;s6;s7;s8;s9;s10;s11;s12;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s23;s24;s25;s26;/rC:5.0853,7.5645,0;3.2358,5.4258,0;2.2504,5.2561,0;1.5834,9.1018,0;5.7849,8.2813,0;5.3164,9.1698,0;4.1866,8.0063,0;4.3314,8.9958,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.8182,4.0831,0;3.5816,6.3642,0;1.9046,4.3177,0;2.5827,9.0633,0;-1.4725,3.1448,0;1.5589,3.3794,0;5.2548,6.579,0;1.1172,9.9865,0;0,2.0104,0;1.0504,8.2557,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;1.2132,2.441,0;3.5557,5.0416,0;1.9305,5.6403,0;6.2005,8.5592,0;6.1045,7.8968,0;5.179,9.6506,0;5.7804,9.3561,0;3.702,8.1296,0;4.2973,9.4946,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;-1.349,4.256,0;-1.9911,4.5523,0;-2.2874,3.9103,0;3.1124,6.537,0;4.0507,6.1913,0;2.3738,4.1449,0;1.4355,4.4906,0;2.602,9.5629,0;2.5634,8.5636,0;-1.0033,3.3177,0;-1.9417,2.9719,0;2.0281,3.2065,0;1.0898,3.5522,0;.5508,8.275,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;
Duplicates	ChEBI37419
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37419.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37419.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37419.sdf