CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189302_s0 (103550)

Formula C₂₁H₃₄O₅

MW 366.5

InChIKey PCLCDPVEEFVAAQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 61

Rotat_Bonds 12

Unbranched_Chain 3

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 0.86

logP 3.0445

PSA 97.99

MR 103.18

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -239.56092

PM7_Total_Energy_ev -4515.66051

PM7_Electronic_Energy_ev -39392.57393

PM7_Dipole_Debye 4.96052

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.147

PM7_LUMO_Energy_ev -0.42

PM7_COSMO_Area_square_ang 390.97

PM7_COSMO_Volue_cubic_ang 488.68

PM7_Electron_Affinity_ev 0.42

PM7_Ionization_Energy_ev 9.147

PM7_Energy_Gap_ev 8.727

PM7_Global_Hardness_ev 4.3635

PM7_Global_Softness_ev 0.22917382834880257

PM7_Chemical_Potential_ev -4.7835

PM7_Electronigativity_ev 4.7835

PM7_Back_Donation_Energy_ev -1.090875

PM7_Electrophilicity_ev 2.6219631316603644

OPENEYE_Name (4~{S})-3,4-dihydroxy-2-[[(1~{R},5~{R})-5-hydroxy-2-[(1~{R},5~{S})-6-hydroxy-1,5-dimethyl-hexyl]-5-methyl-cyclopent-2-en-1-yl]methyl]cyclohex-2-en-1-one

SMILES C1=C(C(C(C1)(C)O)CC2=C(C(CCC2=O)O)O)C(C)CCCC(C)CO

Canonical_SMILES OC[C@H](CCC[C@H](C1=CC[C@@]([C@@H]1CC1=C(O)[C@H](CCC1=O)O)(C)O)C)C

InChI 1/C21H34O5/c1-13(12-22)5-4-6-14(2)15-9-10-21(3,26)17(15)11-16-18(23)7-8-19(24)20(16)25/h9,13-14,17,19,22,24-26H,4-8,10-12H2,1-3H3

InChI_3D 1S/C21H34O5/c1-13(12-22)5-4-6-14(2)15-9-10-21(3,26)17(15)11-16-18(23)7-8-19(24)20(16)25/h9,13-14,17,19,22,24-26H,4-8,10-12H2,1-3H3/t13-,14+,17+,19-,21+/m0/s1

AuxInfo 1/0/N:14,13,12,16,18,17,7,8,1,6,15,19,21,20,3,2,9,5,10,4,11,26,22,24,23,25/rA:60cCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s2;s1;s5;s7;s3;s4s8;s6s9;s11;;;s2s9;;s16;s16;;s3s13s17;s14s18s19;d5;s4;s10;s11;s19;s1;s6;s6;s7;s7;s8;s8;s9;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s23;s24;s25;s26;/rC:-2.2686,-4.056,0;-.8675,-.4975,0;-1.8618,-3.141,0;-1.735,0,0;;-1.5253,-4.7275,0;0,1.0052,0;-.8675,1.5129,0;-.8675,-3.2475,0;-1.735,1.0052,0;-.6556,-4.225,0;.0587,-5.8227,0;-1.8694,-1.1254,0;-5.7019,-4.4887,0;-.8675,-2.2475,0;-4.4685,-2.6236,0;-3.6022,-2.1242,0;-5.3349,-3.123,0;-7.0677,-4.1218,0;-2.7358,-1.6248,0;-6.2013,-3.6224,0;.8653,-.5013,0;-3.2493,-.8772,0;-2.7195,.8296,0;1.0073,-3.6796,0;-7.934,-4.6212,0;-2.7577,-4.1597,0;-1.2316,-5.1321,0;-1.8972,-5.0617,0;.1729,1.4744,0;.4922,.9174,0;-1.1896,1.8953,0;-.5454,1.8953,0;-.3703,-3.1942,0;-1.9079,1.4744,0;.5151,-5.6186,0;-.3978,-6.0267,0;.2627,-6.2791,0;-1.6197,-1.5586,0;-2.1191,-.6922,0;-1.4362,-.8757,0;-6.1351,-4.7384,0;-5.2687,-4.2391,0;-5.4522,-4.9219,0;-.3675,-2.2475,0;-1.3675,-2.2475,0;-4.7182,-2.1904,0;-4.2188,-3.0568,0;-3.3525,-2.5574,0;-3.8518,-1.691,0;-5.5846,-2.6898,0;-5.0852,-3.5562,0;-7.3173,-3.6886,0;-6.818,-4.555,0;-2.9855,-1.1916,0;-6.451,-3.1892,0;-3.6826,-.6278,0;-3.0416,1.212,0;1.1099,-3.1903,0;-8.3669,-4.3709,0;

Duplicates ChEBI189302_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189302_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189302_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189302_s0.sdf

Formula	C₂₁H₃₄O₅
MW	366.5
InChIKey	PCLCDPVEEFVAAQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	61
Rotat_Bonds	12
Unbranched_Chain	3
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	0.86
logP	3.0445
PSA	97.99
MR	103.18
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-239.56092
PM7_Total_Energy_ev	-4515.66051
PM7_Electronic_Energy_ev	-39392.57393
PM7_Dipole_Debye	4.96052
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.147
PM7_LUMO_Energy_ev	-0.42
PM7_COSMO_Area_square_ang	390.97
PM7_COSMO_Volue_cubic_ang	488.68
PM7_Electron_Affinity_ev	0.42
PM7_Ionization_Energy_ev	9.147
PM7_Energy_Gap_ev	8.727
PM7_Global_Hardness_ev	4.3635
PM7_Global_Softness_ev	0.22917382834880257
PM7_Chemical_Potential_ev	-4.7835
PM7_Electronigativity_ev	4.7835
PM7_Back_Donation_Energy_ev	-1.090875
PM7_Electrophilicity_ev	2.6219631316603644
OPENEYE_Name	(4~{S})-3,4-dihydroxy-2-[[(1~{R},5~{R})-5-hydroxy-2-[(1~{R},5~{S})-6-hydroxy-1,5-dimethyl-hexyl]-5-methyl-cyclopent-2-en-1-yl]methyl]cyclohex-2-en-1-one
SMILES	C1=C(C(C(C1)(C)O)CC2=C(C(CCC2=O)O)O)C(C)CCCC(C)CO
Canonical_SMILES	OC[C@H](CCC[C@H](C1=CC[C@@]([C@@H]1CC1=C(O)[C@H](CCC1=O)O)(C)O)C)C
InChI	1/C21H34O5/c1-13(12-22)5-4-6-14(2)15-9-10-21(3,26)17(15)11-16-18(23)7-8-19(24)20(16)25/h9,13-14,17,19,22,24-26H,4-8,10-12H2,1-3H3
InChI_3D	1S/C21H34O5/c1-13(12-22)5-4-6-14(2)15-9-10-21(3,26)17(15)11-16-18(23)7-8-19(24)20(16)25/h9,13-14,17,19,22,24-26H,4-8,10-12H2,1-3H3/t13-,14+,17+,19-,21+/m0/s1
AuxInfo	1/0/N:14,13,12,16,18,17,7,8,1,6,15,19,21,20,3,2,9,5,10,4,11,26,22,24,23,25/rA:60cCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s2;s1;s5;s7;s3;s4s8;s6s9;s11;;;s2s9;;s16;s16;;s3s13s17;s14s18s19;d5;s4;s10;s11;s19;s1;s6;s6;s7;s7;s8;s8;s9;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s23;s24;s25;s26;/rC:-2.2686,-4.056,0;-.8675,-.4975,0;-1.8618,-3.141,0;-1.735,0,0;;-1.5253,-4.7275,0;0,1.0052,0;-.8675,1.5129,0;-.8675,-3.2475,0;-1.735,1.0052,0;-.6556,-4.225,0;.0587,-5.8227,0;-1.8694,-1.1254,0;-5.7019,-4.4887,0;-.8675,-2.2475,0;-4.4685,-2.6236,0;-3.6022,-2.1242,0;-5.3349,-3.123,0;-7.0677,-4.1218,0;-2.7358,-1.6248,0;-6.2013,-3.6224,0;.8653,-.5013,0;-3.2493,-.8772,0;-2.7195,.8296,0;1.0073,-3.6796,0;-7.934,-4.6212,0;-2.7577,-4.1597,0;-1.2316,-5.1321,0;-1.8972,-5.0617,0;.1729,1.4744,0;.4922,.9174,0;-1.1896,1.8953,0;-.5454,1.8953,0;-.3703,-3.1942,0;-1.9079,1.4744,0;.5151,-5.6186,0;-.3978,-6.0267,0;.2627,-6.2791,0;-1.6197,-1.5586,0;-2.1191,-.6922,0;-1.4362,-.8757,0;-6.1351,-4.7384,0;-5.2687,-4.2391,0;-5.4522,-4.9219,0;-.3675,-2.2475,0;-1.3675,-2.2475,0;-4.7182,-2.1904,0;-4.2188,-3.0568,0;-3.3525,-2.5574,0;-3.8518,-1.691,0;-5.5846,-2.6898,0;-5.0852,-3.5562,0;-7.3173,-3.6886,0;-6.818,-4.555,0;-2.9855,-1.1916,0;-6.451,-3.1892,0;-3.6826,-.6278,0;-3.0416,1.212,0;1.1099,-3.1903,0;-8.3669,-4.3709,0;
Duplicates	ChEBI189302_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189302_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189302_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189302_s0.sdf