CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193520 (106850)

Formula C₂₈H₃₈O₅

MW 454.61

InChIKey CBFRYQFEUIODNP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 73

Rotat_Bonds 11

Unbranched_Chain 11

Chiral_Centers 6

ONatoms 5

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.01

logP 5.4069

PSA 60.59

MR 132.14

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -103.80089

PM7_Total_Energy_ev -5424.79888

PM7_Electronic_Energy_ev -48006.40069

PM7_Dipole_Debye 3.28116

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.634

PM7_LUMO_Energy_ev -1.202

PM7_COSMO_Area_square_ang 529.23

PM7_COSMO_Volue_cubic_ang 606.07

PM7_Electron_Affinity_ev 1.202

PM7_Ionization_Energy_ev 8.634

PM7_Energy_Gap_ev 7.432

PM7_Global_Hardness_ev 3.716

PM7_Global_Softness_ev 0.2691065662002153

PM7_Chemical_Potential_ev -4.918

PM7_Electronigativity_ev 4.918

PM7_Back_Donation_Energy_ev -0.929

PM7_Electrophilicity_ev 3.2544031216361677

OPENEYE_Name [(3~{R},4~{S},5~{S},6~{R})-5-methoxy-4-[(2~{R},3~{R})-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (2~{E},4~{E},6~{E},8~{E},10~{E})-dodeca-2,4,6,8,10-pentaenoate

SMILES C(=CC=CC=CC)C=CC=CC(=O)OC1CCC2(CO2)C(C1OC)C3(C(O3)CC=C(C)C)C

Canonical_SMILES C/C=C/C=C/C=C/C=C/C=C/C(=O)O[C@@H]1CC[C@@]2([C@H]([C@@H]1OC)[C@@]1(C)O[C@@H]1CC=C(C)C)CO2

InChI 1/C28H38O5/c1-6-7-8-9-10-11-12-13-14-15-24(29)32-22-18-19-28(20-31-28)26(25(22)30-5)27(4)23(33-27)17-16-21(2)3/h6-16,22-23,25-26H,17-20H2,1-5H3

InChI_3D 1S/C28H38O5/c1-6-7-8-9-10-11-12-13-14-15-24(29)32-22-18-19-28(20-31-28)26(25(22)30-5)27(4)23(33-27)17-16-21(2)3/h6-16,22-23,25-26H,17-20H2,1-5H3/b7-6+,9-8+,11-10+,13-12+,15-14+/t22-,23-,25-,26-,27+,28+/m1/s1

AuxInfo 1/0/N:23,24,25,26,27,10,9,6,5,2,1,3,4,7,8,11,28,14,15,16,12,18,20,13,19,17,22,21,29,33,30,32,31/E:(2,3)/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;w3;s2;w5;s4;w7;s6;w9;;d11;s8;;s14;;;s14;s17s18;;s15s16s17;s17s20;s10;s12;s12;s22;;s11s20;d13;s16s21;s20s22;s13s18;s19s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;/rC:-6.4526,-2.0436,0;-7.3932,-1.704,0;-5.6882,-1.3989,0;-4.7476,-1.7385,0;-8.1576,-2.3488,0;-9.0981,-2.0091,0;-3.9832,-1.0938,0;-3.0427,-1.4334,0;-9.2743,-1.0248,0;-10.2148,-.6852,0;2.245,4.7446,0;2.0733,5.7298,0;-2.2783,-.7887,0;.5056,-.866,0;1.5112,-.866,0;2.8796,.5079,0;1.5112,.8716,0;;.5056,.8716,0;.7103,3.4621,0;2.0112,0,0;1.2089,2.5953,0;-10.391,.2992,0;2.8407,6.371,0;1.1343,6.0737,0;2.8541,3.1917,0;-1.3729,1.5582,0;1.4777,4.1034,0;-2.4544,.1957,0;2.8852,-.4982,0;.207,2.5959,0;-1.3377,-1.1283,0;-.4336,1.2149,0;-6.3645,-2.5358,0;-7.4812,-1.2118,0;-5.7763,-.9067,0;-4.6596,-2.2307,0;-8.0695,-2.8409,0;-9.4803,-2.3315,0;-4.0713,-.6016,0;-2.9546,-1.9256,0;-8.8921,-.7024,0;-10.597,-1.0075,0;2.7145,4.5727,0;.5932,-1.3583,0;.0363,-1.0385,0;1.981,-1.037,0;1.4244,-1.3584,0;2.706,.9768,0;3.3715,.5975,0;1.9814,1.0417,0;-.3831,.3213,0;.5928,1.3639,0;.3281,3.7844,0;-9.8988,.3873,0;-10.8832,.2111,0;-10.4791,.7914,0;3.1613,5.9874,0;2.52,6.7547,0;3.2243,6.6917,0;1.3063,6.5432,0;.9624,5.6042,0;.6648,6.2457,0;3.0245,2.7216,0;2.6837,3.6618,0;3.3242,3.3621,0;-1.5445,1.0886,0;-1.2012,2.0278,0;-1.8425,1.7299,0;1.157,4.4871,0;1.7983,3.7197,0;

Duplicates ChEBI193520

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193520.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193520.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193520.sdf

Formula	C₂₈H₃₈O₅
MW	454.61
InChIKey	CBFRYQFEUIODNP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	73
Rotat_Bonds	11
Unbranched_Chain	11
Chiral_Centers	6
ONatoms	5
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.01
logP	5.4069
PSA	60.59
MR	132.14
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-103.80089
PM7_Total_Energy_ev	-5424.79888
PM7_Electronic_Energy_ev	-48006.40069
PM7_Dipole_Debye	3.28116
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.634
PM7_LUMO_Energy_ev	-1.202
PM7_COSMO_Area_square_ang	529.23
PM7_COSMO_Volue_cubic_ang	606.07
PM7_Electron_Affinity_ev	1.202
PM7_Ionization_Energy_ev	8.634
PM7_Energy_Gap_ev	7.432
PM7_Global_Hardness_ev	3.716
PM7_Global_Softness_ev	0.2691065662002153
PM7_Chemical_Potential_ev	-4.918
PM7_Electronigativity_ev	4.918
PM7_Back_Donation_Energy_ev	-0.929
PM7_Electrophilicity_ev	3.2544031216361677
OPENEYE_Name	[(3~{R},4~{S},5~{S},6~{R})-5-methoxy-4-[(2~{R},3~{R})-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (2~{E},4~{E},6~{E},8~{E},10~{E})-dodeca-2,4,6,8,10-pentaenoate
SMILES	C(=CC=CC=CC)C=CC=CC(=O)OC1CCC2(CO2)C(C1OC)C3(C(O3)CC=C(C)C)C
Canonical_SMILES	C/C=C/C=C/C=C/C=C/C=C/C(=O)O[C@@H]1CC[C@@]2([C@H]([C@@H]1OC)[C@@]1(C)O[C@@H]1CC=C(C)C)CO2
InChI	1/C28H38O5/c1-6-7-8-9-10-11-12-13-14-15-24(29)32-22-18-19-28(20-31-28)26(25(22)30-5)27(4)23(33-27)17-16-21(2)3/h6-16,22-23,25-26H,17-20H2,1-5H3
InChI_3D	1S/C28H38O5/c1-6-7-8-9-10-11-12-13-14-15-24(29)32-22-18-19-28(20-31-28)26(25(22)30-5)27(4)23(33-27)17-16-21(2)3/h6-16,22-23,25-26H,17-20H2,1-5H3/b7-6+,9-8+,11-10+,13-12+,15-14+/t22-,23-,25-,26-,27+,28+/m1/s1
AuxInfo	1/0/N:23,24,25,26,27,10,9,6,5,2,1,3,4,7,8,11,28,14,15,16,12,18,20,13,19,17,22,21,29,33,30,32,31/E:(2,3)/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;w3;s2;w5;s4;w7;s6;w9;;d11;s8;;s14;;;s14;s17s18;;s15s16s17;s17s20;s10;s12;s12;s22;;s11s20;d13;s16s21;s20s22;s13s18;s19s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;/rC:-6.4526,-2.0436,0;-7.3932,-1.704,0;-5.6882,-1.3989,0;-4.7476,-1.7385,0;-8.1576,-2.3488,0;-9.0981,-2.0091,0;-3.9832,-1.0938,0;-3.0427,-1.4334,0;-9.2743,-1.0248,0;-10.2148,-.6852,0;2.245,4.7446,0;2.0733,5.7298,0;-2.2783,-.7887,0;.5056,-.866,0;1.5112,-.866,0;2.8796,.5079,0;1.5112,.8716,0;;.5056,.8716,0;.7103,3.4621,0;2.0112,0,0;1.2089,2.5953,0;-10.391,.2992,0;2.8407,6.371,0;1.1343,6.0737,0;2.8541,3.1917,0;-1.3729,1.5582,0;1.4777,4.1034,0;-2.4544,.1957,0;2.8852,-.4982,0;.207,2.5959,0;-1.3377,-1.1283,0;-.4336,1.2149,0;-6.3645,-2.5358,0;-7.4812,-1.2118,0;-5.7763,-.9067,0;-4.6596,-2.2307,0;-8.0695,-2.8409,0;-9.4803,-2.3315,0;-4.0713,-.6016,0;-2.9546,-1.9256,0;-8.8921,-.7024,0;-10.597,-1.0075,0;2.7145,4.5727,0;.5932,-1.3583,0;.0363,-1.0385,0;1.981,-1.037,0;1.4244,-1.3584,0;2.706,.9768,0;3.3715,.5975,0;1.9814,1.0417,0;-.3831,.3213,0;.5928,1.3639,0;.3281,3.7844,0;-9.8988,.3873,0;-10.8832,.2111,0;-10.4791,.7914,0;3.1613,5.9874,0;2.52,6.7547,0;3.2243,6.6917,0;1.3063,6.5432,0;.9624,5.6042,0;.6648,6.2457,0;3.0245,2.7216,0;2.6837,3.6618,0;3.3242,3.3621,0;-1.5445,1.0886,0;-1.2012,2.0278,0;-1.8425,1.7299,0;1.157,4.4871,0;1.7983,3.7197,0;
Duplicates	ChEBI193520
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193520.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193520.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193520.sdf