CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190431 (2532655)

Formula C₃₃H₃₄O₁₂

MW 622.62

InChIKey IHHKFYHMLCIYJK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 79

Number_Heavy_Atoms 45

Number_Rings 7

Number_Bonds 85

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 9

ONatoms 12

HB_Donor 0

HB_Acceptor 6

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 2.48

logP 2.5496

PSA 157.8

MR 150.536

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -430.75575

PM7_Total_Energy_ev -8054.99471

PM7_Electronic_Energy_ev -93990.63365

PM7_Dipole_Debye 6.78766

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.139

PM7_LUMO_Energy_ev -0.745

PM7_COSMO_Area_square_ang 488.92

PM7_COSMO_Volue_cubic_ang 697.16

PM7_Electron_Affinity_ev 0.745

PM7_Ionization_Energy_ev 10.139

PM7_Energy_Gap_ev 9.394

PM7_Global_Hardness_ev 4.697

PM7_Global_Softness_ev 0.21290185224611455

PM7_Chemical_Potential_ev -5.442

PM7_Electronigativity_ev 5.442

PM7_Back_Donation_Energy_ev -1.17425

PM7_Electrophilicity_ev 3.15258292527145

OPENEYE_Name [(1~{R},2~{R},3~{S},5~{R},7~{S},8~{R},9~{S},12~{S},13~{S})-8-acetoxy-2,2',2',9,13-pentamethyl-6-methylene-6',11,15,16-tetraoxo-spiro[10,14,17-trioxapentacyclo[7.6.1.1^{7,12}.0^{1,12}.0^{2,7}]heptadecane-5,3'-tetrahydropyran]-3-yl] benzoate

SMILES c1ccc(cc1)C(=O)OC2CC3(C(=C)C45C2(C67C(=O)C(C4OC(=O)C)(OC(=O)C6(O5)C(OC7=O)C)C)C)CCC(=O)OC3(C)C

Canonical_SMILES CC(=O)O[C@H]1[C@]2(C)OC(=O)[C@]34O[C@@]51C(=C)[C@@]1(CCC(=O)OC1(C)C)C[C@@H]([C@]5([C@@]3(C2=O)C(=O)O[C@H]4C)C)OC(=O)c1ccccc1

InChI 1/C33H34O12/c1-16-30(14-13-21(35)43-27(30,4)5)15-20(42-22(36)19-11-9-8-10-12-19)29(7)31-23(37)28(6)24(41-18(3)34)32(16,29)45-33(31,26(39)44-28)17(2)40-25(31)38/h8-12,17,20,24H,1,13-15H2,2-7H3

InChI_3D 1S/C33H34O12/c1-16-30(14-13-21(35)43-27(30,4)5)15-20(42-22(36)19-11-9-8-10-12-19)29(7)31-23(37)28(6)24(41-18(3)34)32(16,29)45-33(31,26(39)44-28)17(2)40-25(31)38/h8-12,17,20,24H,1,13-15H2,2-7H3/t17-,20-,24-,28+,29-,30+,31+,32+,33-/m0/s1

AuxInfo 1/0/N:12,29,28,32,33,30,31,1,2,3,4,5,15,16,17,7,20,14,6,18,9,13,8,19,10,11,27,24,26,21,23,22,25,39,35,38,34,36,37,40,45,44,42,41,43/E:(4,5)(9,10)(11,12)/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;d7;s6;;s9;s15;;s17;;;s7s16s17;s7s19;s8s10;s8s19;s11s20s23;s18s22s23;s21;s14;s20;s24;s26;s27;s27;d8;d9;d10;d11;d13;d14;s10s20;s11s24;s9s27;s22s25;s13s18;s14s19;s1;s2;s3;s4;s5;s12;s12;s15;s15;s16;s16;s17;s17;s18;s19;s20;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;2.1516,6.0425,0;4.8064,4.6397,0;.4827,8.0955,0;5.6642,3.0265,0;3.1483,3.5214,0;2.7944,6.8085,0;0,3.0104,0;5.4331,6.7375,0;-.16,7.3295,0;.182,6.3898,0;.524,5.4501,0;.866,4.5104,0;3.213,5.7975,0;4.3228,2.1217,0;1.1668,6.2161,0;2.4936,5.1028,0;4.8762,3.6422,0;3.9076,5.0781,0;4.0471,3.083,0;5.6642,3.0265,0;1.8096,6.9822,0;6.1524,7.4321,0;4.3925,1.1242,0;4.4954,5.8871,0;6.7891,1.6859,0;3.3251,7.8572,0;2.9345,5.6416,0;5.6354,5.1989,0;.1407,9.0352,0;6.6254,3.3022,0;2.3193,2.9622,0;-.866,3.5104,0;5.675,5.7672,0;5.3222,2.0868,0;3.0786,4.5189,0;1.4676,7.9219,0;4.3228,2.1217,0;.866,3.5104,0;4.4718,7.0131,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.6234,7.2784,0;3.2868,6.7217,0;-.5931,7.0795,0;-.4814,7.7125,0;.182,5.8898,0;-.3104,6.303,0;.091,5.2001,0;.2026,5.8331,0;.3736,4.4236,0;2.8656,6.1571,0;3.8304,2.0349,0;6.4997,7.0725,0;5.8051,7.7918,0;6.5121,7.7795,0;4.8913,1.159,0;3.8937,1.0893,0;4.4274,.6254,0;4.0909,6.181,0;4.7893,6.2916,0;4.8999,5.5932,0;7.1721,2.0073,0;6.406,1.3645,0;7.1105,1.3029,0;3.5751,7.4242,0;3.0751,8.2902,0;3.7581,8.1072,0;3.3175,5.963,0;2.5514,5.3202,0;3.2559,5.2586,0;

Duplicates CHEMBL5190431

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190431.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190431.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190431.sdf

Formula	C₃₃H₃₄O₁₂
MW	622.62
InChIKey	IHHKFYHMLCIYJK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	79
Number_Heavy_Atoms	45
Number_Rings	7
Number_Bonds	85
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	9
ONatoms	12
HB_Donor	0
HB_Acceptor	6
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	2.48
logP	2.5496
PSA	157.8
MR	150.536
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-430.75575
PM7_Total_Energy_ev	-8054.99471
PM7_Electronic_Energy_ev	-93990.63365
PM7_Dipole_Debye	6.78766
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.139
PM7_LUMO_Energy_ev	-0.745
PM7_COSMO_Area_square_ang	488.92
PM7_COSMO_Volue_cubic_ang	697.16
PM7_Electron_Affinity_ev	0.745
PM7_Ionization_Energy_ev	10.139
PM7_Energy_Gap_ev	9.394
PM7_Global_Hardness_ev	4.697
PM7_Global_Softness_ev	0.21290185224611455
PM7_Chemical_Potential_ev	-5.442
PM7_Electronigativity_ev	5.442
PM7_Back_Donation_Energy_ev	-1.17425
PM7_Electrophilicity_ev	3.15258292527145
OPENEYE_Name	[(1~{R},2~{R},3~{S},5~{R},7~{S},8~{R},9~{S},12~{S},13~{S})-8-acetoxy-2,2',2',9,13-pentamethyl-6-methylene-6',11,15,16-tetraoxo-spiro[10,14,17-trioxapentacyclo[7.6.1.1^{7,12}.0^{1,12}.0^{2,7}]heptadecane-5,3'-tetrahydropyran]-3-yl] benzoate
SMILES	c1ccc(cc1)C(=O)OC2CC3(C(=C)C45C2(C67C(=O)C(C4OC(=O)C)(OC(=O)C6(O5)C(OC7=O)C)C)C)CCC(=O)OC3(C)C
Canonical_SMILES	CC(=O)O[C@H]1[C@]2(C)OC(=O)[C@]34O[C@@]51C(=C)[C@@]1(CCC(=O)OC1(C)C)C[C@@H]([C@]5([C@@]3(C2=O)C(=O)O[C@H]4C)C)OC(=O)c1ccccc1
InChI	1/C33H34O12/c1-16-30(14-13-21(35)43-27(30,4)5)15-20(42-22(36)19-11-9-8-10-12-19)29(7)31-23(37)28(6)24(41-18(3)34)32(16,29)45-33(31,26(39)44-28)17(2)40-25(31)38/h8-12,17,20,24H,1,13-15H2,2-7H3
InChI_3D	1S/C33H34O12/c1-16-30(14-13-21(35)43-27(30,4)5)15-20(42-22(36)19-11-9-8-10-12-19)29(7)31-23(37)28(6)24(41-18(3)34)32(16,29)45-33(31,26(39)44-28)17(2)40-25(31)38/h8-12,17,20,24H,1,13-15H2,2-7H3/t17-,20-,24-,28+,29-,30+,31+,32+,33-/m0/s1
AuxInfo	1/0/N:12,29,28,32,33,30,31,1,2,3,4,5,15,16,17,7,20,14,6,18,9,13,8,19,10,11,27,24,26,21,23,22,25,39,35,38,34,36,37,40,45,44,42,41,43/E:(4,5)(9,10)(11,12)/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;d7;s6;;s9;s15;;s17;;;s7s16s17;s7s19;s8s10;s8s19;s11s20s23;s18s22s23;s21;s14;s20;s24;s26;s27;s27;d8;d9;d10;d11;d13;d14;s10s20;s11s24;s9s27;s22s25;s13s18;s14s19;s1;s2;s3;s4;s5;s12;s12;s15;s15;s16;s16;s17;s17;s18;s19;s20;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;2.1516,6.0425,0;4.8064,4.6397,0;.4827,8.0955,0;5.6642,3.0265,0;3.1483,3.5214,0;2.7944,6.8085,0;0,3.0104,0;5.4331,6.7375,0;-.16,7.3295,0;.182,6.3898,0;.524,5.4501,0;.866,4.5104,0;3.213,5.7975,0;4.3228,2.1217,0;1.1668,6.2161,0;2.4936,5.1028,0;4.8762,3.6422,0;3.9076,5.0781,0;4.0471,3.083,0;5.6642,3.0265,0;1.8096,6.9822,0;6.1524,7.4321,0;4.3925,1.1242,0;4.4954,5.8871,0;6.7891,1.6859,0;3.3251,7.8572,0;2.9345,5.6416,0;5.6354,5.1989,0;.1407,9.0352,0;6.6254,3.3022,0;2.3193,2.9622,0;-.866,3.5104,0;5.675,5.7672,0;5.3222,2.0868,0;3.0786,4.5189,0;1.4676,7.9219,0;4.3228,2.1217,0;.866,3.5104,0;4.4718,7.0131,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.6234,7.2784,0;3.2868,6.7217,0;-.5931,7.0795,0;-.4814,7.7125,0;.182,5.8898,0;-.3104,6.303,0;.091,5.2001,0;.2026,5.8331,0;.3736,4.4236,0;2.8656,6.1571,0;3.8304,2.0349,0;6.4997,7.0725,0;5.8051,7.7918,0;6.5121,7.7795,0;4.8913,1.159,0;3.8937,1.0893,0;4.4274,.6254,0;4.0909,6.181,0;4.7893,6.2916,0;4.8999,5.5932,0;7.1721,2.0073,0;6.406,1.3645,0;7.1105,1.3029,0;3.5751,7.4242,0;3.0751,8.2902,0;3.7581,8.1072,0;3.3175,5.963,0;2.5514,5.3202,0;3.2559,5.2586,0;
Duplicates	CHEMBL5190431
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190431.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190431.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190431.sdf