CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15627 (5037)

Formula C₂₀H₃₂O₅

MW 352.47

InChIKey DSNBHJFQCNUKMA-QWOVJGMINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 58

Rotat_Bonds 14

Unbranched_Chain 6

Chiral_Centers 5

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.95

logP 3.815

PSA 75.99

MR 98.1816

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -204.91777

PM7_Total_Energy_ev -4364.39473

PM7_Electronic_Energy_ev -37423.44754

PM7_Dipole_Debye 5.01457

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.855

PM7_LUMO_Energy_ev 0.518

PM7_COSMO_Area_square_ang 369.5

PM7_COSMO_Volue_cubic_ang 475.98

PM7_Electron_Affinity_ev -0.518

PM7_Ionization_Energy_ev 9.855

PM7_Energy_Gap_ev 10.373

PM7_Global_Hardness_ev 5.1865

PM7_Global_Softness_ev 0.19280825219319386

PM7_Chemical_Potential_ev -4.6685

PM7_Electronigativity_ev 4.6685

PM7_Back_Donation_Energy_ev -1.296625

PM7_Electrophilicity_ev 2.101117540730743

OPENEYE_Name (~{Z})-7-[(1~{S},3~{R},4~{S},5~{S})-3-[(~{E},3~{S})-3-hydroxyoct-1-enyl]-2,6-dioxabicyclo[3.1.1]heptan-4-yl]hept-5-enoic acid

SMILES C(=CC(CCCCC)O)C1C(C2CC(O1)O2)CC=CCCCC(=O)O

Canonical_SMILES CCCCC[C@@H](/C=C/[C@H]1O[C@H]2C[C@@H]([C@@H]1C/C=CCCCC(=O)O)O2)O

InChI 1/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18-14-20(24-17)25-18)10-7-4-5-8-11-19(22)23/h4,7,12-13,15-18,20-21H,2-3,5-6,8-11,14H2,1H3,(H,22,23)/f/h22H

InChI_3D 1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18-14-20(24-17)25-18)10-7-4-5-8-11-19(22)23/h4,7,12-13,15-18,20-21H,2-3,5-6,8-11,14H2,1H3,(H,22,23)/b7-4-,13-12+/t15-,16+,17+,18-,20+/m0/s1

AuxInfo 1/1/N:11,15,17,4,13,18,3,16,19,12,14,2,1,6,20,8,7,9,5,10,25,21,24,22,23/E:(22,23)/F:11,15,17,4,13,18,3,16,19,12,14,2,1,6,20,8,7,9,5,10,25,24,21,22,23/rA:57cCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;;;s1;s7;s6s8;s6;;s3s8;s4;s5;s11;s13s14;s15;s17;s18;s2s19;d5;s7s10;s9s10;s5;s20;s1;s2;s3;s4;s6;s6;s7;s8;s9;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s24;s25;/rC:.7655,-.6435,0;.5909,-1.6281,0;-.9766,3.5826,0;-.21,4.2248,0;-.9011,8.1646,0;-2.017,0,0;;-.5015,.874,0;-1.5099,.874,0;-1.5099,-.8686,0;5.1837,-5.489,0;-.8039,2.5977,0;-.3828,5.2097,0;-.7283,7.1796,0;4.4183,-4.8455,0;-.5556,6.1947,0;3.6528,-4.202,0;2.8873,-3.5585,0;2.1219,-2.9151,0;1.3564,-2.2716,0;-.1345,8.8067,0;-.5015,-.8686,0;-1.0108,.0075,0;-1.8405,8.5075,0;.7129,-3.0371,0;1.2355,-.4729,0;.1209,-1.7987,0;-1.4463,3.7541,0;.2597,4.0533,0;-2.3992,-.3224,0;-2.4001,.3213,0;.3836,.3207,0;-.0314,1.0442,0;-1.7594,1.3073,0;-1.7589,-1.3022,0;4.862,-5.8717,0;5.5055,-5.1062,0;5.5665,-5.8107,0;-.3114,2.6841,0;-1.2963,2.5113,0;-.8753,5.1233,0;.1097,5.2961,0;-.2358,7.266,0;-1.2208,7.0933,0;4.74,-4.4628,0;4.0965,-5.2282,0;-1.048,6.1083,0;-.0631,6.2811,0;3.9745,-3.8193,0;3.3311,-4.5848,0;3.2091,-3.1758,0;2.5656,-3.9413,0;2.4436,-2.5323,0;1.8001,-3.2978,0;1.6781,-1.8889,0;-1.9269,8.9999,0;.2206,-2.9498,0;

Duplicates ChEBI15627

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15627.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15627.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15627.sdf

Formula	C₂₀H₃₂O₅
MW	352.47
InChIKey	DSNBHJFQCNUKMA-QWOVJGMINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	58
Rotat_Bonds	14
Unbranched_Chain	6
Chiral_Centers	5
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.95
logP	3.815
PSA	75.99
MR	98.1816
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-204.91777
PM7_Total_Energy_ev	-4364.39473
PM7_Electronic_Energy_ev	-37423.44754
PM7_Dipole_Debye	5.01457
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.855
PM7_LUMO_Energy_ev	0.518
PM7_COSMO_Area_square_ang	369.5
PM7_COSMO_Volue_cubic_ang	475.98
PM7_Electron_Affinity_ev	-0.518
PM7_Ionization_Energy_ev	9.855
PM7_Energy_Gap_ev	10.373
PM7_Global_Hardness_ev	5.1865
PM7_Global_Softness_ev	0.19280825219319386
PM7_Chemical_Potential_ev	-4.6685
PM7_Electronigativity_ev	4.6685
PM7_Back_Donation_Energy_ev	-1.296625
PM7_Electrophilicity_ev	2.101117540730743
OPENEYE_Name	(~{Z})-7-[(1~{S},3~{R},4~{S},5~{S})-3-[(~{E},3~{S})-3-hydroxyoct-1-enyl]-2,6-dioxabicyclo[3.1.1]heptan-4-yl]hept-5-enoic acid
SMILES	C(=CC(CCCCC)O)C1C(C2CC(O1)O2)CC=CCCCC(=O)O
Canonical_SMILES	CCCCC[C@@H](/C=C/[C@H]1O[C@H]2C[C@@H]([C@@H]1C/C=CCCCC(=O)O)O2)O
InChI	1/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18-14-20(24-17)25-18)10-7-4-5-8-11-19(22)23/h4,7,12-13,15-18,20-21H,2-3,5-6,8-11,14H2,1H3,(H,22,23)/f/h22H
InChI_3D	1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18-14-20(24-17)25-18)10-7-4-5-8-11-19(22)23/h4,7,12-13,15-18,20-21H,2-3,5-6,8-11,14H2,1H3,(H,22,23)/b7-4-,13-12+/t15-,16+,17+,18-,20+/m0/s1
AuxInfo	1/1/N:11,15,17,4,13,18,3,16,19,12,14,2,1,6,20,8,7,9,5,10,25,21,24,22,23/E:(22,23)/F:11,15,17,4,13,18,3,16,19,12,14,2,1,6,20,8,7,9,5,10,25,24,21,22,23/rA:57cCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;;;s1;s7;s6s8;s6;;s3s8;s4;s5;s11;s13s14;s15;s17;s18;s2s19;d5;s7s10;s9s10;s5;s20;s1;s2;s3;s4;s6;s6;s7;s8;s9;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s24;s25;/rC:.7655,-.6435,0;.5909,-1.6281,0;-.9766,3.5826,0;-.21,4.2248,0;-.9011,8.1646,0;-2.017,0,0;;-.5015,.874,0;-1.5099,.874,0;-1.5099,-.8686,0;5.1837,-5.489,0;-.8039,2.5977,0;-.3828,5.2097,0;-.7283,7.1796,0;4.4183,-4.8455,0;-.5556,6.1947,0;3.6528,-4.202,0;2.8873,-3.5585,0;2.1219,-2.9151,0;1.3564,-2.2716,0;-.1345,8.8067,0;-.5015,-.8686,0;-1.0108,.0075,0;-1.8405,8.5075,0;.7129,-3.0371,0;1.2355,-.4729,0;.1209,-1.7987,0;-1.4463,3.7541,0;.2597,4.0533,0;-2.3992,-.3224,0;-2.4001,.3213,0;.3836,.3207,0;-.0314,1.0442,0;-1.7594,1.3073,0;-1.7589,-1.3022,0;4.862,-5.8717,0;5.5055,-5.1062,0;5.5665,-5.8107,0;-.3114,2.6841,0;-1.2963,2.5113,0;-.8753,5.1233,0;.1097,5.2961,0;-.2358,7.266,0;-1.2208,7.0933,0;4.74,-4.4628,0;4.0965,-5.2282,0;-1.048,6.1083,0;-.0631,6.2811,0;3.9745,-3.8193,0;3.3311,-4.5848,0;3.2091,-3.1758,0;2.5656,-3.9413,0;2.4436,-2.5323,0;1.8001,-3.2978,0;1.6781,-1.8889,0;-1.9269,8.9999,0;.2206,-2.9498,0;
Duplicates	ChEBI15627
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15627.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15627.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15627.sdf