CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185407 (100038)

Formula C₂₈H₄₈O₅

MW 464.68

InChIKey LLFIMDUWAVPJEJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 81

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 84

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 12

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.82

logP 4.4192

PSA 86.99

MR 132.504

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -280.96466

PM7_Total_Energy_ev -5565.49386

PM7_Electronic_Energy_ev -58042.95083

PM7_Dipole_Debye 3.69319

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.163

PM7_LUMO_Energy_ev 1.132

PM7_COSMO_Area_square_ang 462.07

PM7_COSMO_Volue_cubic_ang 610.54

PM7_Electron_Affinity_ev -1.132

PM7_Ionization_Energy_ev 10.163

PM7_Energy_Gap_ev 11.295

PM7_Global_Hardness_ev 5.6475

PM7_Global_Softness_ev 0.17706949977866313

PM7_Chemical_Potential_ev -4.5155

PM7_Electronigativity_ev 4.5155

PM7_Back_Donation_Energy_ev -1.411875

PM7_Electrophilicity_ev 1.8052005533421869

OPENEYE_Name (1~{S},2~{R},5~{R},7~{S},11~{S},12~{S},15~{R},16~{S})-15-[(1~{S},2~{R},3~{R},4~{S})-2,3-dihydroxy-1,4,5-trimethyl-hexyl]-5-hydroxy-2,16-dimethyl-9-oxatetracyclo[9.7.0.0^{2,7}.0^{12,16}]octadecan-8-one

SMILES C1(=O)C2CC(CCC2(C3CCC4(C(C3CO1)CCC4C(C)C(C(C(C)C(C)C)O)O)C)C)O

Canonical_SMILES O[C@@H]1CC[C@]2([C@H](C1)C(=O)OC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H]([C@H]([C@@H]([C@H](C(C)C)C)O)O)C)C)C

InChI 1/C28H48O5/c1-15(2)16(3)24(30)25(31)17(4)20-7-8-21-19-14-33-26(32)23-13-18(29)9-11-28(23,6)22(19)10-12-27(20,21)5/h15-25,29-31H,7-14H2,1-6H3

InChI_3D 1S/C28H48O5/c1-15(2)16(3)24(30)25(31)17(4)20-7-8-21-19-14-33-26(32)23-13-18(29)9-11-28(23,6)22(19)10-12-27(20,21)5/h15-25,29-31H,7-14H2,1-6H3/t16-,17-,18+,19-,20+,21-,22-,23+,24+,25+,27+,28+/m0/s1

AuxInfo 1/0/N:21,22,23,20,19,18,4,2,5,3,7,6,8,9,25,26,24,15,13,14,11,12,10,28,27,1,17,16,31,33,32,29,30/E:(1,2)/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;;s3;s5;;;s1s8;s2;s3;s9s11s12;s4;s5s8;s7s10s12;s6s11s14;s16;s17;;;;;s14s20;s21s22;s23s25;s24;s26s27;d1;s1s9;s15;s27;s28;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s15;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s25;s26;s27;s28;s31;s32;s33;/rC:;3.1987,2.083,0;.4253,3.1878,0;3.7244,2.9337,0;-2.0896,2.1422,0;1.2515,3.7512,0;-1.134,2.4369,0;-1.5791,.4871,0;1.6235,.7818,0;-.6235,.7818,0;2.2272,2.3201,0;.5,2.1906,0;1.401,1.7568,0;3.0778,3.6965,0;-2.3121,1.1673,0;-.401,1.7568,0;2.1525,3.3173,0;-1.3565,1.462,0;1.3262,2.754,0;3.1291,5.7114,0;1.2337,9.2338,0;-.1208,9.6405,0;-.0537,7.4055,0;2.2485,5.2375,0;.3531,8.7599,0;.8269,7.8793,0;1.7747,6.1181,0;1.3008,6.9987,0;-.4339,-.901,0;1,0,0;-3.2616,-.3028,0;2.6553,6.592,0;.4202,6.5249,0;3.6492,1.866,0;3.03,1.6123,0;-.0593,3.0645,0;.2196,3.6436,0;4.0699,3.2951,0;4.1199,2.6278,0;-2.589,2.1671,0;-2.1518,2.6383,0;.9024,4.1091,0;1.5434,4.1571,0;-1.3621,2.8819,0;-.7355,2.7388,0;-1.351,.0421,0;-1.9776,.1852,0;2.074,.9988,0;1.9352,.3909,0;-.136,.8931,0;2.6086,2.6434,0;.5,1.6906,0;1.0101,1.445,0;3.4909,3.9782,0;-2.7729,1.3615,0;-1.5039,1.9398,0;-1.2092,.9842,0;-1.8343,1.3146,0;1.6079,2.3408,0;1.0446,3.1671,0;.9131,2.4723,0;2.8922,6.1517,0;3.3661,5.2711,0;3.5694,5.9483,0;.9967,9.6741,0;1.4706,8.7935,0;1.674,9.4707,0;.3195,9.8775,0;-.5611,9.4036,0;-.3577,10.0808,0;.1833,6.9652,0;-.2906,7.8458,0;-.494,7.1685,0;1.8082,5.0006,0;-.0872,8.523,0;1.2672,8.1163,0;1.3344,5.8812,0;1.7411,7.2357,0;-3.7609,-.2779,0;2.6702,7.0918,0;.4052,6.0251,0;

Duplicates ChEBI185407;ChEBI188918

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185407.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185407.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185407.sdf

Formula	C₂₈H₄₈O₅
MW	464.68
InChIKey	LLFIMDUWAVPJEJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	81
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	84
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	12
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.82
logP	4.4192
PSA	86.99
MR	132.504
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-280.96466
PM7_Total_Energy_ev	-5565.49386
PM7_Electronic_Energy_ev	-58042.95083
PM7_Dipole_Debye	3.69319
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.163
PM7_LUMO_Energy_ev	1.132
PM7_COSMO_Area_square_ang	462.07
PM7_COSMO_Volue_cubic_ang	610.54
PM7_Electron_Affinity_ev	-1.132
PM7_Ionization_Energy_ev	10.163
PM7_Energy_Gap_ev	11.295
PM7_Global_Hardness_ev	5.6475
PM7_Global_Softness_ev	0.17706949977866313
PM7_Chemical_Potential_ev	-4.5155
PM7_Electronigativity_ev	4.5155
PM7_Back_Donation_Energy_ev	-1.411875
PM7_Electrophilicity_ev	1.8052005533421869
OPENEYE_Name	(1~{S},2~{R},5~{R},7~{S},11~{S},12~{S},15~{R},16~{S})-15-[(1~{S},2~{R},3~{R},4~{S})-2,3-dihydroxy-1,4,5-trimethyl-hexyl]-5-hydroxy-2,16-dimethyl-9-oxatetracyclo[9.7.0.0^{2,7}.0^{12,16}]octadecan-8-one
SMILES	C1(=O)C2CC(CCC2(C3CCC4(C(C3CO1)CCC4C(C)C(C(C(C)C(C)C)O)O)C)C)O
Canonical_SMILES	O[C@@H]1CC[C@]2([C@H](C1)C(=O)OC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H]([C@H]([C@@H]([C@H](C(C)C)C)O)O)C)C)C
InChI	1/C28H48O5/c1-15(2)16(3)24(30)25(31)17(4)20-7-8-21-19-14-33-26(32)23-13-18(29)9-11-28(23,6)22(19)10-12-27(20,21)5/h15-25,29-31H,7-14H2,1-6H3
InChI_3D	1S/C28H48O5/c1-15(2)16(3)24(30)25(31)17(4)20-7-8-21-19-14-33-26(32)23-13-18(29)9-11-28(23,6)22(19)10-12-27(20,21)5/h15-25,29-31H,7-14H2,1-6H3/t16-,17-,18+,19-,20+,21-,22-,23+,24+,25+,27+,28+/m0/s1
AuxInfo	1/0/N:21,22,23,20,19,18,4,2,5,3,7,6,8,9,25,26,24,15,13,14,11,12,10,28,27,1,17,16,31,33,32,29,30/E:(1,2)/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;;s3;s5;;;s1s8;s2;s3;s9s11s12;s4;s5s8;s7s10s12;s6s11s14;s16;s17;;;;;s14s20;s21s22;s23s25;s24;s26s27;d1;s1s9;s15;s27;s28;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s15;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s25;s26;s27;s28;s31;s32;s33;/rC:;3.1987,2.083,0;.4253,3.1878,0;3.7244,2.9337,0;-2.0896,2.1422,0;1.2515,3.7512,0;-1.134,2.4369,0;-1.5791,.4871,0;1.6235,.7818,0;-.6235,.7818,0;2.2272,2.3201,0;.5,2.1906,0;1.401,1.7568,0;3.0778,3.6965,0;-2.3121,1.1673,0;-.401,1.7568,0;2.1525,3.3173,0;-1.3565,1.462,0;1.3262,2.754,0;3.1291,5.7114,0;1.2337,9.2338,0;-.1208,9.6405,0;-.0537,7.4055,0;2.2485,5.2375,0;.3531,8.7599,0;.8269,7.8793,0;1.7747,6.1181,0;1.3008,6.9987,0;-.4339,-.901,0;1,0,0;-3.2616,-.3028,0;2.6553,6.592,0;.4202,6.5249,0;3.6492,1.866,0;3.03,1.6123,0;-.0593,3.0645,0;.2196,3.6436,0;4.0699,3.2951,0;4.1199,2.6278,0;-2.589,2.1671,0;-2.1518,2.6383,0;.9024,4.1091,0;1.5434,4.1571,0;-1.3621,2.8819,0;-.7355,2.7388,0;-1.351,.0421,0;-1.9776,.1852,0;2.074,.9988,0;1.9352,.3909,0;-.136,.8931,0;2.6086,2.6434,0;.5,1.6906,0;1.0101,1.445,0;3.4909,3.9782,0;-2.7729,1.3615,0;-1.5039,1.9398,0;-1.2092,.9842,0;-1.8343,1.3146,0;1.6079,2.3408,0;1.0446,3.1671,0;.9131,2.4723,0;2.8922,6.1517,0;3.3661,5.2711,0;3.5694,5.9483,0;.9967,9.6741,0;1.4706,8.7935,0;1.674,9.4707,0;.3195,9.8775,0;-.5611,9.4036,0;-.3577,10.0808,0;.1833,6.9652,0;-.2906,7.8458,0;-.494,7.1685,0;1.8082,5.0006,0;-.0872,8.523,0;1.2672,8.1163,0;1.3344,5.8812,0;1.7411,7.2357,0;-3.7609,-.2779,0;2.6702,7.0918,0;.4052,6.0251,0;
Duplicates	ChEBI185407;ChEBI188918
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185407.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185407.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185407.sdf