CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186394_s0 (100931)

Formula C₂₈H₄₄O₆

MW 476.65

InChIKey CCQWAVHYCCPOEQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 78

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 81

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 10

ONatoms 6

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.29

logP 5.2311

PSA 71.06

MR 132.558

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -285.81587

PM7_Total_Energy_ev -5805.84679

PM7_Electronic_Energy_ev -62905.56127

PM7_Dipole_Debye 3.86688

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.842

PM7_LUMO_Energy_ev 1.231

PM7_COSMO_Area_square_ang 473.43

PM7_COSMO_Volue_cubic_ang 607.51

PM7_Electron_Affinity_ev -1.231

PM7_Ionization_Energy_ev 8.842

PM7_Energy_Gap_ev 10.073

PM7_Global_Hardness_ev 5.0365

PM7_Global_Softness_ev 0.19855058076044874

PM7_Chemical_Potential_ev -3.8055

PM7_Electronigativity_ev 3.8055

PM7_Back_Donation_Energy_ev -1.259125

PM7_Electrophilicity_ev 1.4376879033058672

OPENEYE_Name [(1~{S},2~{R},3~{S},4~{R},5~{R},7~{S},8~{R},11~{S},12~{R},14~{Z},17~{S})-4-butanoyloxy-5,8,11,15-tetramethyl-10,18-dioxatetracyclo[9.7.0.0^{2,7}.0^{3,17}]octadec-14-en-12-yl] butanoate

SMILES C1=C(CC2C3C4C(CC(C3OC(=O)CCC)C)C(COC(C4O2)(C(C1)OC(=O)CCC)C)C)C

Canonical_SMILES CCCC(=O)O[C@@H]1[C@H](C)C[C@@H]2[C@@H]3[C@H]1[C@@H]1C/C(=CC[C@H]([C@]([C@H]3O1)(C)OC[C@@H]2C)OC(=O)CCC)/C

InChI 1/C28H44O6/c1-7-9-22(29)33-21-12-11-16(3)13-20-25-24-19(14-17(4)26(25)34-23(30)10-8-2)18(5)15-31-28(21,6)27(24)32-20/h11,17-21,24-27H,7-10,12-15H2,1-6H3

InChI_3D 1S/C28H44O6/c1-7-9-22(29)33-21-12-11-16(3)13-20-25-24-19(14-17(4)26(25)34-23(30)10-8-2)18(5)15-31-28(21,6)27(24)32-20/h11,17-21,24-27H,7-10,12-15H2,1-6H3/b16-11-/t17-,18+,19+,20+,21-,24-,25-,26-,27+,28+/m1/s1

AuxInfo 1/0/N:23,24,19,20,21,22,27,28,25,26,1,5,6,7,8,2,12,13,9,14,16,3,4,10,11,17,15,18,29,30,31,32,33,34/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s1;s2;;;s7;s9;s10;s7;s8s9;s6s11;s10;s5;s11s12;s15s16;s2;s12;s13;s18;;;s3;s4;s23s25;s24s26;d3;d4;s8s18;s14s15;s3s16;s4s17;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;/rC:;-.766,.6428,0;2.6914,6.1775,0;-2.7574,1.7691,0;3.0114,3.8425,0;-.9397,1.6276,0;-1.9321,5.0792,0;.4687,6.14,0;-.9345,5.0095,0;-.4962,4.1107,0;-1.0554,3.2816,0;-2.4913,4.2502,0;-.5051,5.9126,0;-.4397,2.4936,0;.4799,3.893,0;2.2584,4.5004,0;-2.0529,3.3514,0;1.2586,4.5204,0;-1.6321,.1428,0;-3.3003,3.6624,0;-.5139,7.6626,0;1.8242,2.8643,0;1.8884,9.0681,0;-5.498,2.9893,0;2.4237,7.141,0;-3.671,2.1758,0;2.1561,8.1045,0;-4.5845,2.5826,0;3.6596,5.9275,0;-2.6529,.7746,0;1.2536,5.5204,0;.5745,2.8975,0;1.9907,5.464,0;-1.9484,2.3569,0;-.171,-.4698,0;3.2186,4.2976,0;3.5068,3.7746,0;-1.3865,1.4032,0;-1.2828,1.9913,0;-2.3889,5.2826,0;-1.8111,5.5644,0;.2495,6.5894,0;.858,6.4537,0;-.4345,5.012,0;-.9949,4.1455,0;-.5557,3.2991,0;-2.851,4.5975,0;-.9932,6.0214,0;-.1183,2.1106,0;.3662,4.3799,0;2.6815,4.7668,0;-2.5335,3.2136,0;-1.8821,.5758,0;-1.3821,-.2902,0;-2.0651,-.1072,0;-3.0064,3.2579,0;-3.5942,4.0669,0;-3.7048,3.3685,0;-1.0139,7.6601,0;-.0139,7.6651,0;-.5164,8.1626,0;2.2974,3.0259,0;1.351,2.7027,0;1.9858,2.3912,0;2.3702,9.2019,0;1.4067,8.9342,0;1.7546,9.5498,0;-5.7014,2.5325,0;-5.2947,3.4461,0;-5.9548,3.1927,0;1.942,7.0072,0;2.9055,7.2748,0;-3.8743,1.719,0;-3.4676,2.6326,0;1.6743,7.9707,0;2.6378,8.2384,0;-4.3811,3.0393,0;-4.7879,2.1258,0;

Duplicates ChEBI186394_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186394_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186394_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186394_s0.sdf

Formula	C₂₈H₄₄O₆
MW	476.65
InChIKey	CCQWAVHYCCPOEQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	78
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	81
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	10
ONatoms	6
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.29
logP	5.2311
PSA	71.06
MR	132.558
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-285.81587
PM7_Total_Energy_ev	-5805.84679
PM7_Electronic_Energy_ev	-62905.56127
PM7_Dipole_Debye	3.86688
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.842
PM7_LUMO_Energy_ev	1.231
PM7_COSMO_Area_square_ang	473.43
PM7_COSMO_Volue_cubic_ang	607.51
PM7_Electron_Affinity_ev	-1.231
PM7_Ionization_Energy_ev	8.842
PM7_Energy_Gap_ev	10.073
PM7_Global_Hardness_ev	5.0365
PM7_Global_Softness_ev	0.19855058076044874
PM7_Chemical_Potential_ev	-3.8055
PM7_Electronigativity_ev	3.8055
PM7_Back_Donation_Energy_ev	-1.259125
PM7_Electrophilicity_ev	1.4376879033058672
OPENEYE_Name	[(1~{S},2~{R},3~{S},4~{R},5~{R},7~{S},8~{R},11~{S},12~{R},14~{Z},17~{S})-4-butanoyloxy-5,8,11,15-tetramethyl-10,18-dioxatetracyclo[9.7.0.0^{2,7}.0^{3,17}]octadec-14-en-12-yl] butanoate
SMILES	C1=C(CC2C3C4C(CC(C3OC(=O)CCC)C)C(COC(C4O2)(C(C1)OC(=O)CCC)C)C)C
Canonical_SMILES	CCCC(=O)O[C@@H]1[C@H](C)C[C@@H]2[C@@H]3[C@H]1[C@@H]1C/C(=CC[C@H]([C@]([C@H]3O1)(C)OC[C@@H]2C)OC(=O)CCC)/C
InChI	1/C28H44O6/c1-7-9-22(29)33-21-12-11-16(3)13-20-25-24-19(14-17(4)26(25)34-23(30)10-8-2)18(5)15-31-28(21,6)27(24)32-20/h11,17-21,24-27H,7-10,12-15H2,1-6H3
InChI_3D	1S/C28H44O6/c1-7-9-22(29)33-21-12-11-16(3)13-20-25-24-19(14-17(4)26(25)34-23(30)10-8-2)18(5)15-31-28(21,6)27(24)32-20/h11,17-21,24-27H,7-10,12-15H2,1-6H3/b16-11-/t17-,18+,19+,20+,21-,24-,25-,26-,27+,28+/m1/s1
AuxInfo	1/0/N:23,24,19,20,21,22,27,28,25,26,1,5,6,7,8,2,12,13,9,14,16,3,4,10,11,17,15,18,29,30,31,32,33,34/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s1;s2;;;s7;s9;s10;s7;s8s9;s6s11;s10;s5;s11s12;s15s16;s2;s12;s13;s18;;;s3;s4;s23s25;s24s26;d3;d4;s8s18;s14s15;s3s16;s4s17;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;/rC:;-.766,.6428,0;2.6914,6.1775,0;-2.7574,1.7691,0;3.0114,3.8425,0;-.9397,1.6276,0;-1.9321,5.0792,0;.4687,6.14,0;-.9345,5.0095,0;-.4962,4.1107,0;-1.0554,3.2816,0;-2.4913,4.2502,0;-.5051,5.9126,0;-.4397,2.4936,0;.4799,3.893,0;2.2584,4.5004,0;-2.0529,3.3514,0;1.2586,4.5204,0;-1.6321,.1428,0;-3.3003,3.6624,0;-.5139,7.6626,0;1.8242,2.8643,0;1.8884,9.0681,0;-5.498,2.9893,0;2.4237,7.141,0;-3.671,2.1758,0;2.1561,8.1045,0;-4.5845,2.5826,0;3.6596,5.9275,0;-2.6529,.7746,0;1.2536,5.5204,0;.5745,2.8975,0;1.9907,5.464,0;-1.9484,2.3569,0;-.171,-.4698,0;3.2186,4.2976,0;3.5068,3.7746,0;-1.3865,1.4032,0;-1.2828,1.9913,0;-2.3889,5.2826,0;-1.8111,5.5644,0;.2495,6.5894,0;.858,6.4537,0;-.4345,5.012,0;-.9949,4.1455,0;-.5557,3.2991,0;-2.851,4.5975,0;-.9932,6.0214,0;-.1183,2.1106,0;.3662,4.3799,0;2.6815,4.7668,0;-2.5335,3.2136,0;-1.8821,.5758,0;-1.3821,-.2902,0;-2.0651,-.1072,0;-3.0064,3.2579,0;-3.5942,4.0669,0;-3.7048,3.3685,0;-1.0139,7.6601,0;-.0139,7.6651,0;-.5164,8.1626,0;2.2974,3.0259,0;1.351,2.7027,0;1.9858,2.3912,0;2.3702,9.2019,0;1.4067,8.9342,0;1.7546,9.5498,0;-5.7014,2.5325,0;-5.2947,3.4461,0;-5.9548,3.1927,0;1.942,7.0072,0;2.9055,7.2748,0;-3.8743,1.719,0;-3.4676,2.6326,0;1.6743,7.9707,0;2.6378,8.2384,0;-4.3811,3.0393,0;-4.7879,2.1258,0;
Duplicates	ChEBI186394_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186394_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186394_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186394_s0.sdf