CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190951_s0 (104822)

Formula C₂₁H₃₄O₅

MW 366.5

InChIKey PCRSETNIXCXEOC-LNNLXFCONA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 61

Rotat_Bonds 13

Unbranched_Chain 6

Chiral_Centers 5

ONatoms 5

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.57

logP 3.0429

PSA 97.99

MR 103.142

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -243.46033

PM7_Total_Energy_ev -4515.89978

PM7_Electronic_Energy_ev -38453.74586

PM7_Dipole_Debye 3.46895

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.79

PM7_LUMO_Energy_ev 0.802

PM7_COSMO_Area_square_ang 406.57

PM7_COSMO_Volue_cubic_ang 492.82

PM7_Electron_Affinity_ev -0.802

PM7_Ionization_Energy_ev 9.79

PM7_Energy_Gap_ev 10.592

PM7_Global_Hardness_ev 5.296

PM7_Global_Softness_ev 0.18882175226586104

PM7_Chemical_Potential_ev -4.494

PM7_Electronigativity_ev 4.494

PM7_Back_Donation_Energy_ev -1.324

PM7_Electrophilicity_ev 1.9067254531722055

OPENEYE_Name (~{E})-7-[(1~{R},2~{S},3~{R},5~{R})-2-[(~{E},3~{S})-3-cyclohexyl-3-hydroxy-prop-1-enyl]-3,5-dihydroxy-cyclopentyl]hept-5-enoic acid

SMILES C(=CC(C1CCCCC1)O)C2C(C(CC2O)O)CC=CCCCC(=O)O

Canonical_SMILES OC(=O)CCC/C=C/C[C@H]1[C@H](O)C[C@H]([C@H]1/C=C/[C@H](C1CCCCC1)O)O

InChI 1/C21H34O5/c22-18(15-8-4-3-5-9-15)13-12-17-16(19(23)14-20(17)24)10-6-1-2-7-11-21(25)26/h1,6,12-13,15-20,22-24H,2-5,7-11,14H2,(H,25,26)/f/h25H

InChI_3D 1S/C21H34O5/c22-18(15-8-4-3-5-9-15)13-12-17-16(19(23)14-20(17)24)10-6-1-2-7-11-21(25)26/h1,6,12-13,15-20,22-24H,2-5,7-11,14H2,(H,25,26)/b6-1+,13-12+/t16-,17+,18-,19-,20-/m1/s1

AuxInfo 1/1/N:4,18,6,7,8,3,20,9,10,17,19,1,2,11,13,14,12,21,16,15,5,26,25,24,22,23/E:(4,5)(8,9)(25,26)/F:4,18,6,7,8,3,20,9,10,17,19,1,2,11,13,14,12,21,16,15,5,26,25,24,23,22/E:(4,5)(8,9)/rA:60cCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;;;s6;s6;s7;s8;;s1;s9s10;s12;s11s12;s11s14;s3s14;s4;s5;s18s19;s2s13;d5;s5;s15;s16;s21;s1;s2;s3;s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s23;s24;s25;s26;/rC:-2.7563,3.938,0;-1.7718,4.1135,0;-1.8059,7.1938,0;-1.6681,8.1843,0;2.0387,9.6876,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-5.4808,4.9935,0;-3.8838,5.2763,0;0,2.0104,0;-4.3543,6.1603,0;-4.5776,4.5539,0;-5.3386,5.9836,0;-2.7326,6.818,0;-.7414,8.5601,0;1.112,9.3118,0;.1853,8.936,0;-1.1275,3.3488,0;2.1765,10.6781,0;2.8275,9.073,0;-5.5028,3.0685,0;-5.4625,7.7292,0;-.3627,3.9931,0;-2.9264,3.4678,0;-1.6017,4.5837,0;-1.4115,6.8865,0;-2.0625,8.4916,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-5.9657,5.1153,0;-5.652,4.5237,0;-3.4696,5.5564,0;.3221,2.3928,0;-4.4932,6.6406,0;-4.183,4.2469,0;-5.8383,6.0015,0;-2.9205,7.2814,0;-2.5447,6.3547,0;-.5535,8.0968,0;-.9293,9.0235,0;.9241,9.7751,0;1.2999,8.8485,0;.3732,8.4726,0;-.0026,9.3993,0;-1.5099,3.0266,0;3.2909,9.2609,0;-5.2674,2.6273,0;-5.9122,7.9479,0;-.4505,4.4853,0;

Duplicates ChEBI190951_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190951_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190951_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190951_s0.sdf

Formula	C₂₁H₃₄O₅
MW	366.5
InChIKey	PCRSETNIXCXEOC-LNNLXFCONA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	61
Rotat_Bonds	13
Unbranched_Chain	6
Chiral_Centers	5
ONatoms	5
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.57
logP	3.0429
PSA	97.99
MR	103.142
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-243.46033
PM7_Total_Energy_ev	-4515.89978
PM7_Electronic_Energy_ev	-38453.74586
PM7_Dipole_Debye	3.46895
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.79
PM7_LUMO_Energy_ev	0.802
PM7_COSMO_Area_square_ang	406.57
PM7_COSMO_Volue_cubic_ang	492.82
PM7_Electron_Affinity_ev	-0.802
PM7_Ionization_Energy_ev	9.79
PM7_Energy_Gap_ev	10.592
PM7_Global_Hardness_ev	5.296
PM7_Global_Softness_ev	0.18882175226586104
PM7_Chemical_Potential_ev	-4.494
PM7_Electronigativity_ev	4.494
PM7_Back_Donation_Energy_ev	-1.324
PM7_Electrophilicity_ev	1.9067254531722055
OPENEYE_Name	(~{E})-7-[(1~{R},2~{S},3~{R},5~{R})-2-[(~{E},3~{S})-3-cyclohexyl-3-hydroxy-prop-1-enyl]-3,5-dihydroxy-cyclopentyl]hept-5-enoic acid
SMILES	C(=CC(C1CCCCC1)O)C2C(C(CC2O)O)CC=CCCCC(=O)O
Canonical_SMILES	OC(=O)CCC/C=C/C[C@H]1[C@H](O)C[C@H]([C@H]1/C=C/[C@H](C1CCCCC1)O)O
InChI	1/C21H34O5/c22-18(15-8-4-3-5-9-15)13-12-17-16(19(23)14-20(17)24)10-6-1-2-7-11-21(25)26/h1,6,12-13,15-20,22-24H,2-5,7-11,14H2,(H,25,26)/f/h25H
InChI_3D	1S/C21H34O5/c22-18(15-8-4-3-5-9-15)13-12-17-16(19(23)14-20(17)24)10-6-1-2-7-11-21(25)26/h1,6,12-13,15-20,22-24H,2-5,7-11,14H2,(H,25,26)/b6-1+,13-12+/t16-,17+,18-,19-,20-/m1/s1
AuxInfo	1/1/N:4,18,6,7,8,3,20,9,10,17,19,1,2,11,13,14,12,21,16,15,5,26,25,24,22,23/E:(4,5)(8,9)(25,26)/F:4,18,6,7,8,3,20,9,10,17,19,1,2,11,13,14,12,21,16,15,5,26,25,24,23,22/E:(4,5)(8,9)/rA:60cCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;;;s6;s6;s7;s8;;s1;s9s10;s12;s11s12;s11s14;s3s14;s4;s5;s18s19;s2s13;d5;s5;s15;s16;s21;s1;s2;s3;s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s23;s24;s25;s26;/rC:-2.7563,3.938,0;-1.7718,4.1135,0;-1.8059,7.1938,0;-1.6681,8.1843,0;2.0387,9.6876,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-5.4808,4.9935,0;-3.8838,5.2763,0;0,2.0104,0;-4.3543,6.1603,0;-4.5776,4.5539,0;-5.3386,5.9836,0;-2.7326,6.818,0;-.7414,8.5601,0;1.112,9.3118,0;.1853,8.936,0;-1.1275,3.3488,0;2.1765,10.6781,0;2.8275,9.073,0;-5.5028,3.0685,0;-5.4625,7.7292,0;-.3627,3.9931,0;-2.9264,3.4678,0;-1.6017,4.5837,0;-1.4115,6.8865,0;-2.0625,8.4916,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-5.9657,5.1153,0;-5.652,4.5237,0;-3.4696,5.5564,0;.3221,2.3928,0;-4.4932,6.6406,0;-4.183,4.2469,0;-5.8383,6.0015,0;-2.9205,7.2814,0;-2.5447,6.3547,0;-.5535,8.0968,0;-.9293,9.0235,0;.9241,9.7751,0;1.2999,8.8485,0;.3732,8.4726,0;-.0026,9.3993,0;-1.5099,3.0266,0;3.2909,9.2609,0;-5.2674,2.6273,0;-5.9122,7.9479,0;-.4505,4.4853,0;
Duplicates	ChEBI190951_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190951_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190951_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190951_s0.sdf