CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188503 (2530490)

Formula C₂₇H₃₄O₇

MW 470.56

InChIKey AIQMYULMVLAHPG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 34

Number_Rings 3

Number_Bonds 70

Rotat_Bonds 7

Unbranched_Chain 6

Chiral_Centers 6

ONatoms 7

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.21

logP 4.2178

PSA 92.04

MR 130.561

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -233.55659

PM7_Total_Energy_ev -5840.91512

PM7_Electronic_Energy_ev -52747.01637

PM7_Dipole_Debye 5.98182

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.921

PM7_LUMO_Energy_ev -1.334

PM7_COSMO_Area_square_ang 487.91

PM7_COSMO_Volue_cubic_ang 588.12

PM7_Electron_Affinity_ev 1.334

PM7_Ionization_Energy_ev 8.921

PM7_Energy_Gap_ev 7.587

PM7_Global_Hardness_ev 3.7935

PM7_Global_Softness_ev 0.26360880453407143

PM7_Chemical_Potential_ev -5.1275

PM7_Electronigativity_ev 5.1275

PM7_Back_Donation_Energy_ev -0.948375

PM7_Electrophilicity_ev 3.465303314880717

OPENEYE_Name 6-[(1~{E},3~{E},5~{E})-6-[(1~{R},3~{S},4~{R},5~{S},7~{R},8~{S})-4,8-diacetyl-1,3,5,7-tetramethyl-2,6-dioxabicyclo[3.2.1]octan-3-yl]hexa-1,3,5-trienyl]-4-methoxy-5-methyl-pyran-2-one

SMILES c1c(c(c(oc1=O)C=CC=CC=CC2(C(C3(C(C(O2)(C(O3)C)C)C(=O)C)C)C(=O)C)C)C)OC

Canonical_SMILES COc1cc(=O)oc(c1C)/C=C/C=C/C=C/[C@]1(C)O[C@@]2(C)[C@H](O[C@@]([C@H]1C(=O)C)([C@@H]2C(=O)C)C)C

InChI 1/C27H34O7/c1-16-20(32-22(30)15-21(16)31-8)13-11-9-10-12-14-25(5)23(17(2)28)27(7)24(18(3)29)26(6,34-25)19(4)33-27/h9-15,19,23-24H,1-8H3

InChI_3D 1S/C27H34O7/c1-16-20(32-22(30)15-21(16)31-8)13-11-9-10-12-14-25(5)23(17(2)28)27(7)24(18(3)29)26(6,34-25)19(4)33-27/h9-15,19,23-24H,1-8H3/b10-9+,13-11+,14-12+/t19-,23+,24-,25+,26+,27+/m1/s1

AuxInfo 1/0/N:20,21,22,23,24,26,25,27,8,9,7,10,6,11,1,2,12,13,16,4,3,5,14,15,17,19,18,29,30,28,34,31,32,33/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;d2;s1;s4;w6;s7;w8;s9;w10;;;s12;s13;;s11s14;s14s15;s15s16;s2;s12;s13;s16;s17;s18;s19;;d5;d12;d13;s4s5;s16s18;s17s19;s3s27;s1;s6;s7;s8;s9;s10;s11;s14;s15;s16;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;/rC:6.3593,6.4332,0;5.7581,4.8057,0;6.5254,5.447,0;4.8152,5.154,0;5.4164,6.7815,0;3.4725,4.0316,0;3.6444,3.0465,0;2.8771,2.4051,0;3.049,1.42,0;2.2817,.7786,0;1.3427,1.1224,0;1.1445,-1.4645,0;.4404,1.062,0;-.5,-.866,0;-.9053,-.0567,0;-2.4504,.51,0;;-1.5056,-.866,0;-1.5056,.8716,0;6.0562,3.0813,0;1.3181,-2.4494,0;.2713,2.0476,0;-4.1881,.3031,0;.7654,-.6435,0;-1.8291,-2.5858,0;-1.8237,2.5925,0;8.2326,5.7396,0;5.2504,7.7676,0;1.9105,-.8218,0;1.3785,.7157,0;4.6396,6.1437,0;-2.4554,-.4956,0;-.5,.8716,0;7.4634,5.1005,0;6.7444,6.7522,0;3.003,4.2035,0;4.1139,2.8746,0;2.4076,2.577,0;3.5185,1.2481,0;2.3676,.2861,0;1.2567,1.615,0;-.5868,-1.3584,0;-.5421,-.4003,0;-2.5702,.9954,0;6.5489,3.1664,0;5.5635,2.9961,0;6.1414,2.5886,0;.8257,-2.5362,0;1.8105,-2.3625,0;1.4049,-2.9418,0;-.2215,1.9631,0;.7641,2.1322,0;.1867,2.5404,0;-4.129,-.1934,0;-4.2472,.7996,0;-4.6846,.2439,0;1.0872,-.2608,0;.4437,-1.0262,0;1.1482,-.9653,0;-1.3377,-2.6783,0;-1.9215,-3.0772,0;-2.3205,-2.4934,0;-1.332,2.6833,0;-2.3153,2.5016,0;-1.9145,3.0841,0;8.5521,5.355,0;7.913,6.1242,0;8.6171,6.0591,0;

Duplicates CHEMBL5188503

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188503.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188503.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188503.sdf

Formula	C₂₇H₃₄O₇
MW	470.56
InChIKey	AIQMYULMVLAHPG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	34
Number_Rings	3
Number_Bonds	70
Rotat_Bonds	7
Unbranched_Chain	6
Chiral_Centers	6
ONatoms	7
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.21
logP	4.2178
PSA	92.04
MR	130.561
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-233.55659
PM7_Total_Energy_ev	-5840.91512
PM7_Electronic_Energy_ev	-52747.01637
PM7_Dipole_Debye	5.98182
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.921
PM7_LUMO_Energy_ev	-1.334
PM7_COSMO_Area_square_ang	487.91
PM7_COSMO_Volue_cubic_ang	588.12
PM7_Electron_Affinity_ev	1.334
PM7_Ionization_Energy_ev	8.921
PM7_Energy_Gap_ev	7.587
PM7_Global_Hardness_ev	3.7935
PM7_Global_Softness_ev	0.26360880453407143
PM7_Chemical_Potential_ev	-5.1275
PM7_Electronigativity_ev	5.1275
PM7_Back_Donation_Energy_ev	-0.948375
PM7_Electrophilicity_ev	3.465303314880717
OPENEYE_Name	6-[(1~{E},3~{E},5~{E})-6-[(1~{R},3~{S},4~{R},5~{S},7~{R},8~{S})-4,8-diacetyl-1,3,5,7-tetramethyl-2,6-dioxabicyclo[3.2.1]octan-3-yl]hexa-1,3,5-trienyl]-4-methoxy-5-methyl-pyran-2-one
SMILES	c1c(c(c(oc1=O)C=CC=CC=CC2(C(C3(C(C(O2)(C(O3)C)C)C(=O)C)C)C(=O)C)C)C)OC
Canonical_SMILES	COc1cc(=O)oc(c1C)/C=C/C=C/C=C/[C@]1(C)O[C@@]2(C)[C@H](O[C@@]([C@H]1C(=O)C)([C@@H]2C(=O)C)C)C
InChI	1/C27H34O7/c1-16-20(32-22(30)15-21(16)31-8)13-11-9-10-12-14-25(5)23(17(2)28)27(7)24(18(3)29)26(6,34-25)19(4)33-27/h9-15,19,23-24H,1-8H3
InChI_3D	1S/C27H34O7/c1-16-20(32-22(30)15-21(16)31-8)13-11-9-10-12-14-25(5)23(17(2)28)27(7)24(18(3)29)26(6,34-25)19(4)33-27/h9-15,19,23-24H,1-8H3/b10-9+,13-11+,14-12+/t19-,23+,24-,25+,26+,27+/m1/s1
AuxInfo	1/0/N:20,21,22,23,24,26,25,27,8,9,7,10,6,11,1,2,12,13,16,4,3,5,14,15,17,19,18,29,30,28,34,31,32,33/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;d2;s1;s4;w6;s7;w8;s9;w10;;;s12;s13;;s11s14;s14s15;s15s16;s2;s12;s13;s16;s17;s18;s19;;d5;d12;d13;s4s5;s16s18;s17s19;s3s27;s1;s6;s7;s8;s9;s10;s11;s14;s15;s16;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;/rC:6.3593,6.4332,0;5.7581,4.8057,0;6.5254,5.447,0;4.8152,5.154,0;5.4164,6.7815,0;3.4725,4.0316,0;3.6444,3.0465,0;2.8771,2.4051,0;3.049,1.42,0;2.2817,.7786,0;1.3427,1.1224,0;1.1445,-1.4645,0;.4404,1.062,0;-.5,-.866,0;-.9053,-.0567,0;-2.4504,.51,0;;-1.5056,-.866,0;-1.5056,.8716,0;6.0562,3.0813,0;1.3181,-2.4494,0;.2713,2.0476,0;-4.1881,.3031,0;.7654,-.6435,0;-1.8291,-2.5858,0;-1.8237,2.5925,0;8.2326,5.7396,0;5.2504,7.7676,0;1.9105,-.8218,0;1.3785,.7157,0;4.6396,6.1437,0;-2.4554,-.4956,0;-.5,.8716,0;7.4634,5.1005,0;6.7444,6.7522,0;3.003,4.2035,0;4.1139,2.8746,0;2.4076,2.577,0;3.5185,1.2481,0;2.3676,.2861,0;1.2567,1.615,0;-.5868,-1.3584,0;-.5421,-.4003,0;-2.5702,.9954,0;6.5489,3.1664,0;5.5635,2.9961,0;6.1414,2.5886,0;.8257,-2.5362,0;1.8105,-2.3625,0;1.4049,-2.9418,0;-.2215,1.9631,0;.7641,2.1322,0;.1867,2.5404,0;-4.129,-.1934,0;-4.2472,.7996,0;-4.6846,.2439,0;1.0872,-.2608,0;.4437,-1.0262,0;1.1482,-.9653,0;-1.3377,-2.6783,0;-1.9215,-3.0772,0;-2.3205,-2.4934,0;-1.332,2.6833,0;-2.3153,2.5016,0;-1.9145,3.0841,0;8.5521,5.355,0;7.913,6.1242,0;8.6171,6.0591,0;
Duplicates	CHEMBL5188503
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188503.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188503.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188503.sdf