CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188634 (102943)

Formula C₂₈H₃₂O₆

MW 464.56

InChIKey QFKYMFWLPPOWOB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 34

Number_Rings 7

Number_Bonds 72

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 7

ONatoms 6

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.23

logP 3.9532

PSA 71.06

MR 125.09

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -217.37222

PM7_Total_Energy_ev -5643.10529

PM7_Electronic_Energy_ev -54503.98104

PM7_Dipole_Debye 8.66784

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.773

PM7_LUMO_Energy_ev -0.478

PM7_COSMO_Area_square_ang 444.61

PM7_COSMO_Volue_cubic_ang 545.17

PM7_Electron_Affinity_ev 0.478

PM7_Ionization_Energy_ev 8.773

PM7_Energy_Gap_ev 8.295

PM7_Global_Hardness_ev 4.1475

PM7_Global_Softness_ev 0.24110910186859555

PM7_Chemical_Potential_ev -4.6255

PM7_Electronigativity_ev 4.6255

PM7_Back_Donation_Energy_ev -1.036875

PM7_Electrophilicity_ev 2.579294786015672

OPENEYE_Name (5~{S},8~{R},12~{R},18~{S},19~{S},20~{R})-6,6,19-trimethyl-18-[(2~{S})-4-methyl-5-oxo-2~{H}-furan-2-yl]-7,11,17-trioxahexacyclo[14.6.1.0^{2,14}.0^{5,12}.0^{8,12}.0^{20,23}]tricosa-1,14,16(23)-trien-10-one

SMILES c1c2c(c3c4c1OC(C(C4CC3)C)C5C=C(C(=O)O5)C)CCC6C7(C2)C(CC(=O)O7)OC6(C)C

Canonical_SMILES O=C1C[C@@H]2[C@@]3(O1)Cc1cc4O[C@H]([C@@H]5C=C(C(=O)O5)C)[C@H]([C@@H]5c4c(c1CC[C@H]3C(O2)(C)C)CC5)C

InChI 1/C28H32O6/c1-13-9-20(32-26(13)30)25-14(2)16-5-6-18-17-7-8-21-27(3,4)33-22-11-23(29)34-28(21,22)12-15(17)10-19(31-25)24(16)18/h9-10,14,16,20-22,25H,5-8,11-12H2,1-4H3

InChI_3D 1S/C28H32O6/c1-13-9-20(32-26(13)30)25-14(2)16-5-6-18-17-7-8-21-27(3,4)33-22-11-23(29)34-28(21,22)12-15(17)10-19(31-25)24(16)18/h9-10,14,16,20-22,25H,5-8,11-12H2,1-4H3/t14-,16+,20-,21-,22+,25-,28+/m0/s1

AuxInfo 1/0/N:25,26,27,28,15,13,12,16,7,1,14,11,8,20,2,17,3,4,6,18,19,21,10,5,22,9,24,23,30,29,31,32,34,33/E:(3,4)/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;d3;s4;s1d5;;d7;s8;;s2;s3;s4;s10;s13;s12;s5s15;s7;s16;s17;s14;s18s20;s11s19s21;s19;s8;s20;s24;s24;d9;d10;s6s22;s9s18;s10s23;s21s24;s1;s7;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s21;s22;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;/rC:-1.2634,3.8496,0;-1.2274,4.8489,0;-.344,5.3175,0;.5035,4.7866,0;.4675,3.7873,0;-.4159,3.3187,0;;-1.0015,0,0;-1.308,.9518,0;-3.3637,4.9098,0;-2.1446,5.2475,0;-.1595,6.3003,0;1.465,5.0612,0;-3.9466,5.7224,0;2.0233,4.2316,0;-.8129,7.0573,0;1.4068,3.4443,0;.3118,.9518,0;-1.8121,7.0185,0;1.5794,2.4593,0;-3.3539,6.5278,0;.8127,1.8173,0;-2.4048,6.2131,0;-2.395,7.8311,0;-1.5903,-.8082,0;2.4528,.9428,0;-2.7962,8.747,0;-.8742,8.6969,0;-2.2592,1.2604,0;-3.6785,3.9606,0;-.4519,2.3194,0;-.5007,1.5426,0;-2.4108,5.2131,0;-3.3479,7.5278,0;-1.7051,3.6153,0;.2934,-.4049,0;-2.2368,4.7561,0;-2.6442,5.2281,0;.1368,6.703,0;.2991,6.101,0;1.2782,5.525,0;1.9068,5.2955,0;-4.3202,5.3901,0;-4.3162,6.0592,0;2.4067,4.5526,0;2.3826,3.8839,0;-.943,7.5401,0;-.3711,7.2916,0;1.8919,3.3228,0;.7682,.7476,0;-1.5778,6.5768,0;2.0495,2.6298,0;-3.8285,6.6852,0;1.1954,1.4955,0;-1.9945,-.5138,0;-1.1862,-1.1027,0;-1.8848,-1.2124,0;2.0196,.6933,0;2.7024,.5095,0;2.8861,1.1923,0;-3.2542,8.5464,0;-2.3382,8.9476,0;-2.9968,9.205,0;-1.1216,9.1314,0;-.6268,8.2624,0;-.4397,8.9442,0;

Duplicates ChEBI188634

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188634.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188634.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188634.sdf

Formula	C₂₈H₃₂O₆
MW	464.56
InChIKey	QFKYMFWLPPOWOB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	34
Number_Rings	7
Number_Bonds	72
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	7
ONatoms	6
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.23
logP	3.9532
PSA	71.06
MR	125.09
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-217.37222
PM7_Total_Energy_ev	-5643.10529
PM7_Electronic_Energy_ev	-54503.98104
PM7_Dipole_Debye	8.66784
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.773
PM7_LUMO_Energy_ev	-0.478
PM7_COSMO_Area_square_ang	444.61
PM7_COSMO_Volue_cubic_ang	545.17
PM7_Electron_Affinity_ev	0.478
PM7_Ionization_Energy_ev	8.773
PM7_Energy_Gap_ev	8.295
PM7_Global_Hardness_ev	4.1475
PM7_Global_Softness_ev	0.24110910186859555
PM7_Chemical_Potential_ev	-4.6255
PM7_Electronigativity_ev	4.6255
PM7_Back_Donation_Energy_ev	-1.036875
PM7_Electrophilicity_ev	2.579294786015672
OPENEYE_Name	(5~{S},8~{R},12~{R},18~{S},19~{S},20~{R})-6,6,19-trimethyl-18-[(2~{S})-4-methyl-5-oxo-2~{H}-furan-2-yl]-7,11,17-trioxahexacyclo[14.6.1.0^{2,14}.0^{5,12}.0^{8,12}.0^{20,23}]tricosa-1,14,16(23)-trien-10-one
SMILES	c1c2c(c3c4c1OC(C(C4CC3)C)C5C=C(C(=O)O5)C)CCC6C7(C2)C(CC(=O)O7)OC6(C)C
Canonical_SMILES	O=C1C[C@@H]2[C@@]3(O1)Cc1cc4O[C@H]([C@@H]5C=C(C(=O)O5)C)[C@H]([C@@H]5c4c(c1CC[C@H]3C(O2)(C)C)CC5)C
InChI	1/C28H32O6/c1-13-9-20(32-26(13)30)25-14(2)16-5-6-18-17-7-8-21-27(3,4)33-22-11-23(29)34-28(21,22)12-15(17)10-19(31-25)24(16)18/h9-10,14,16,20-22,25H,5-8,11-12H2,1-4H3
InChI_3D	1S/C28H32O6/c1-13-9-20(32-26(13)30)25-14(2)16-5-6-18-17-7-8-21-27(3,4)33-22-11-23(29)34-28(21,22)12-15(17)10-19(31-25)24(16)18/h9-10,14,16,20-22,25H,5-8,11-12H2,1-4H3/t14-,16+,20-,21-,22+,25-,28+/m0/s1
AuxInfo	1/0/N:25,26,27,28,15,13,12,16,7,1,14,11,8,20,2,17,3,4,6,18,19,21,10,5,22,9,24,23,30,29,31,32,34,33/E:(3,4)/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;d3;s4;s1d5;;d7;s8;;s2;s3;s4;s10;s13;s12;s5s15;s7;s16;s17;s14;s18s20;s11s19s21;s19;s8;s20;s24;s24;d9;d10;s6s22;s9s18;s10s23;s21s24;s1;s7;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s21;s22;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;/rC:-1.2634,3.8496,0;-1.2274,4.8489,0;-.344,5.3175,0;.5035,4.7866,0;.4675,3.7873,0;-.4159,3.3187,0;;-1.0015,0,0;-1.308,.9518,0;-3.3637,4.9098,0;-2.1446,5.2475,0;-.1595,6.3003,0;1.465,5.0612,0;-3.9466,5.7224,0;2.0233,4.2316,0;-.8129,7.0573,0;1.4068,3.4443,0;.3118,.9518,0;-1.8121,7.0185,0;1.5794,2.4593,0;-3.3539,6.5278,0;.8127,1.8173,0;-2.4048,6.2131,0;-2.395,7.8311,0;-1.5903,-.8082,0;2.4528,.9428,0;-2.7962,8.747,0;-.8742,8.6969,0;-2.2592,1.2604,0;-3.6785,3.9606,0;-.4519,2.3194,0;-.5007,1.5426,0;-2.4108,5.2131,0;-3.3479,7.5278,0;-1.7051,3.6153,0;.2934,-.4049,0;-2.2368,4.7561,0;-2.6442,5.2281,0;.1368,6.703,0;.2991,6.101,0;1.2782,5.525,0;1.9068,5.2955,0;-4.3202,5.3901,0;-4.3162,6.0592,0;2.4067,4.5526,0;2.3826,3.8839,0;-.943,7.5401,0;-.3711,7.2916,0;1.8919,3.3228,0;.7682,.7476,0;-1.5778,6.5768,0;2.0495,2.6298,0;-3.8285,6.6852,0;1.1954,1.4955,0;-1.9945,-.5138,0;-1.1862,-1.1027,0;-1.8848,-1.2124,0;2.0196,.6933,0;2.7024,.5095,0;2.8861,1.1923,0;-3.2542,8.5464,0;-2.3382,8.9476,0;-2.9968,9.205,0;-1.1216,9.1314,0;-.6268,8.2624,0;-.4397,8.9442,0;
Duplicates	ChEBI188634
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188634.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188634.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188634.sdf