CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188665 (2530655)

Formula C₃₁H₃₄O₉

MW 550.6

InChIKey TZDKUDIHGBLIBM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 74

Number_Heavy_Atoms 40

Number_Rings 8

Number_Bonds 81

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 9

ONatoms 9

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 2.88

logP 3.3846

PSA 108.65

MR 140.871

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -214.23536

PM7_Total_Energy_ev -6919.38247

PM7_Electronic_Energy_ev -68865.15511

PM7_Dipole_Debye 5.8107

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.608

PM7_LUMO_Energy_ev -0.657

PM7_COSMO_Area_square_ang 517.55

PM7_COSMO_Volue_cubic_ang 639.49

PM7_Electron_Affinity_ev 0.657

PM7_Ionization_Energy_ev 8.608

PM7_Energy_Gap_ev 7.951

PM7_Global_Hardness_ev 3.9755

PM7_Global_Softness_ev 0.2515406867060747

PM7_Chemical_Potential_ev -4.6325

PM7_Electronigativity_ev 4.6325

PM7_Back_Donation_Energy_ev -0.993875

PM7_Electrophilicity_ev 2.699038642937995

OPENEYE_Name [(1~{S},2~{S},4~{S},5~{S},7~{S},8~{R},9~{R},11~{S},13~{S})-7-isopropyl-1-methyl-17-oxo-3,6,10,16-tetraoxaheptacyclo[11.7.0.0^{2,4}.0^{2,9}.0^{5,7}.0^{9,11}.0^{14,18}]icos-14(18)-en-8-yl] (~{E})-3-(3,4-dimethoxyphenyl)prop-2-enoate

SMILES c1cc(c(cc1C=CC(=O)OC2C34C(O3)CC5C6=C(C(=O)OC6)CCC5(C47C(O7)C8C2(O8)C(C)C)C)OC)OC

Canonical_SMILES COc1ccc(cc1OC)/C=C/C(=O)O[C@@H]1[C@]2(O[C@H]2[C@H]2[C@@]3([C@@]41O[C@H]4C[C@@H]1[C@]3(C)CCC3=C1COC3=O)O2)C(C)C

InChI 1/C31H34O9/c1-15(2)29-24(39-29)25-31(40-25)28(3)11-10-17-18(14-36-26(17)33)19(28)13-22-30(31,38-22)27(29)37-23(32)9-7-16-6-8-20(34-4)21(12-16)35-5/h6-9,12,15,19,22,24-25,27H,10-11,13-14H2,1-5H3

InChI_3D 1S/C31H34O9/c1-15(2)29-24(39-29)25-31(40-25)28(3)11-10-17-18(14-36-26(17)33)19(28)13-22-30(31,38-22)27(29)37-23(32)9-7-16-6-8-20(34-4)21(12-16)35-5/h6-9,12,15,19,22,24-25,27H,10-11,13-14H2,1-5H3/b9-7+/t19-,22-,24-,25-,27+,28-,29-,30+,31+/m0/s1

AuxInfo 1/0/N:27,28,26,29,30,1,10,2,11,13,15,3,16,14,31,4,7,8,17,5,6,18,12,20,19,9,21,22,25,23,24,33,32,38,39,34,40,35,37,36/E:(1,2)/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;d7;s7;s4;w10;s11;s7;s8;s13;;s8s16;s16;;s19;;s15s17;s18s21;s19s22s23;s20s21;s22;;;;;s25s27s28;d9;d12;s9s14;s18s23;s19s24;s20s25;s5s29;s6s30;s12s21;s1;s2;s3;s10;s11;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s21;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;8.8534,3.1683,0;7.8684,2.9961,0;8.994,4.1584,0;2.3818,-.3797,0;3.2485,.119,0;4.1138,-.3822,0;9.4951,2.4014,0;7.4002,3.8797,0;9.1517,1.4622,0;6.5399,1.8847,0;7.525,2.0569,0;6.1966,.9455,0;8.465,-.4162,0;8.1216,-1.3554,0;6.4948,-.7607,0;8.1667,1.2899,0;6.8382,.1785,0;7.8233,.3508,0;7.1365,-1.5276,0;8.5101,2.2291,0;6.436,-3.4175,0;5.0273,-3.2922,0;-2.3886,3.3732,0;.866,3.5104,0;5.7943,-2.6506,0;9.8777,4.6266,0;4.1124,-1.3822,0;8.0959,4.5981,0;5.8532,.0063,0;8.8083,.523,0;7.7782,-2.2946,0;-2.3856,2.3732,0;0,3.0104,0;4.9806,.1165,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;2.381,-.8797,0;3.2492,.619,0;9.9278,2.1507,0;9.8171,2.7839,0;7.0794,4.2632,0;6.9853,3.6008,0;9.151,.9622,0;9.644,1.3746,0;6.5407,2.3847,0;6.0477,1.9722,0;7.3533,1.5873,0;5.727,1.1172,0;8.9346,-.5879,0;8.5912,-1.5271,0;6.1729,-1.1432,0;8.9797,2.0575,0;8.0405,2.4008,0;8.6817,2.6987,0;6.8195,-3.0967,0;6.0525,-3.7384,0;6.7568,-3.801,0;4.7065,-2.9088,0;5.3482,-3.6757,0;4.6438,-3.6131,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;5.4735,-2.2671,0;

Duplicates CHEMBL5188665

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188665.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188665.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188665.sdf

Formula	C₃₁H₃₄O₉
MW	550.6
InChIKey	TZDKUDIHGBLIBM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	74
Number_Heavy_Atoms	40
Number_Rings	8
Number_Bonds	81
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	9
ONatoms	9
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	2.88
logP	3.3846
PSA	108.65
MR	140.871
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-214.23536
PM7_Total_Energy_ev	-6919.38247
PM7_Electronic_Energy_ev	-68865.15511
PM7_Dipole_Debye	5.8107
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.608
PM7_LUMO_Energy_ev	-0.657
PM7_COSMO_Area_square_ang	517.55
PM7_COSMO_Volue_cubic_ang	639.49
PM7_Electron_Affinity_ev	0.657
PM7_Ionization_Energy_ev	8.608
PM7_Energy_Gap_ev	7.951
PM7_Global_Hardness_ev	3.9755
PM7_Global_Softness_ev	0.2515406867060747
PM7_Chemical_Potential_ev	-4.6325
PM7_Electronigativity_ev	4.6325
PM7_Back_Donation_Energy_ev	-0.993875
PM7_Electrophilicity_ev	2.699038642937995
OPENEYE_Name	[(1~{S},2~{S},4~{S},5~{S},7~{S},8~{R},9~{R},11~{S},13~{S})-7-isopropyl-1-methyl-17-oxo-3,6,10,16-tetraoxaheptacyclo[11.7.0.0^{2,4}.0^{2,9}.0^{5,7}.0^{9,11}.0^{14,18}]icos-14(18)-en-8-yl] (~{E})-3-(3,4-dimethoxyphenyl)prop-2-enoate
SMILES	c1cc(c(cc1C=CC(=O)OC2C34C(O3)CC5C6=C(C(=O)OC6)CCC5(C47C(O7)C8C2(O8)C(C)C)C)OC)OC
Canonical_SMILES	COc1ccc(cc1OC)/C=C/C(=O)O[C@@H]1[C@]2(O[C@H]2[C@H]2[C@@]3([C@@]41O[C@H]4C[C@@H]1[C@]3(C)CCC3=C1COC3=O)O2)C(C)C
InChI	1/C31H34O9/c1-15(2)29-24(39-29)25-31(40-25)28(3)11-10-17-18(14-36-26(17)33)19(28)13-22-30(31,38-22)27(29)37-23(32)9-7-16-6-8-20(34-4)21(12-16)35-5/h6-9,12,15,19,22,24-25,27H,10-11,13-14H2,1-5H3
InChI_3D	1S/C31H34O9/c1-15(2)29-24(39-29)25-31(40-25)28(3)11-10-17-18(14-36-26(17)33)19(28)13-22-30(31,38-22)27(29)37-23(32)9-7-16-6-8-20(34-4)21(12-16)35-5/h6-9,12,15,19,22,24-25,27H,10-11,13-14H2,1-5H3/b9-7+/t19-,22-,24-,25-,27+,28-,29-,30+,31+/m0/s1
AuxInfo	1/0/N:27,28,26,29,30,1,10,2,11,13,15,3,16,14,31,4,7,8,17,5,6,18,12,20,19,9,21,22,25,23,24,33,32,38,39,34,40,35,37,36/E:(1,2)/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;d7;s7;s4;w10;s11;s7;s8;s13;;s8s16;s16;;s19;;s15s17;s18s21;s19s22s23;s20s21;s22;;;;;s25s27s28;d9;d12;s9s14;s18s23;s19s24;s20s25;s5s29;s6s30;s12s21;s1;s2;s3;s10;s11;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s21;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;8.8534,3.1683,0;7.8684,2.9961,0;8.994,4.1584,0;2.3818,-.3797,0;3.2485,.119,0;4.1138,-.3822,0;9.4951,2.4014,0;7.4002,3.8797,0;9.1517,1.4622,0;6.5399,1.8847,0;7.525,2.0569,0;6.1966,.9455,0;8.465,-.4162,0;8.1216,-1.3554,0;6.4948,-.7607,0;8.1667,1.2899,0;6.8382,.1785,0;7.8233,.3508,0;7.1365,-1.5276,0;8.5101,2.2291,0;6.436,-3.4175,0;5.0273,-3.2922,0;-2.3886,3.3732,0;.866,3.5104,0;5.7943,-2.6506,0;9.8777,4.6266,0;4.1124,-1.3822,0;8.0959,4.5981,0;5.8532,.0063,0;8.8083,.523,0;7.7782,-2.2946,0;-2.3856,2.3732,0;0,3.0104,0;4.9806,.1165,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;2.381,-.8797,0;3.2492,.619,0;9.9278,2.1507,0;9.8171,2.7839,0;7.0794,4.2632,0;6.9853,3.6008,0;9.151,.9622,0;9.644,1.3746,0;6.5407,2.3847,0;6.0477,1.9722,0;7.3533,1.5873,0;5.727,1.1172,0;8.9346,-.5879,0;8.5912,-1.5271,0;6.1729,-1.1432,0;8.9797,2.0575,0;8.0405,2.4008,0;8.6817,2.6987,0;6.8195,-3.0967,0;6.0525,-3.7384,0;6.7568,-3.801,0;4.7065,-2.9088,0;5.3482,-3.6757,0;4.6438,-3.6131,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;5.4735,-2.2671,0;
Duplicates	CHEMBL5188665
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188665.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188665.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188665.sdf