CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190217 (2532398)

Formula C₃₅H₆₀O₁₂

MW 672.85

InChIKey FEWGCDNGHZIQSC-TVVGNCBLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 107

Number_Heavy_Atoms 47

Number_Rings 5

Number_Bonds 111

Rotat_Bonds 15

Unbranched_Chain 2

Chiral_Centers 17

ONatoms 12

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 11

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 2.87

logP 2.8552

PSA 173.6

MR 172.87

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -591.37145

PM7_Total_Energy_ev -8654.43871

PM7_Electronic_Energy_ev -112142.6475

PM7_Dipole_Debye 5.86938

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.994

PM7_LUMO_Energy_ev 0.621

PM7_COSMO_Area_square_ang 556.23

PM7_COSMO_Volue_cubic_ang 855.3

PM7_Electron_Affinity_ev -0.621

PM7_Ionization_Energy_ev 8.994

PM7_Energy_Gap_ev 9.615

PM7_Global_Hardness_ev 4.8075

PM7_Global_Softness_ev 0.2080083203328133

PM7_Chemical_Potential_ev -4.1865

PM7_Electronigativity_ev 4.1865

PM7_Back_Donation_Energy_ev -1.201875

PM7_Electrophilicity_ev 1.8228582683307333

OPENEYE_Name (2~{S},3~{R},4~{S})-4-[(2~{S},5~{R},7~{S},8~{R},9~{S})-7-hydroxy-2-[(2~{R},5~{R})-5-[(2~{R},3~{S},5~{R})-5-[(2~{S},3~{S},5~{R},6~{R})-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyl-tetrahydropyran-2-yl]-3-methyl-tetrahydrofuran-2-yl]-5-(hydroxymethyl)tetrahydrofuran-2-yl]-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-3-methoxy-2-methyl-pentanoic acid

SMILES C(=O)(C(C)C(C(C1C(C(CC2(O1)CCC(O2)(C3CCC(O3)(C4C(CC(O4)C5C(CC(C(O5)(CO)O)C)C)C)CO)C)O)C)C)OC)O

Canonical_SMILES CO[C@H]([C@@H]([C@H]1O[C@@]2(CC[C@@](O2)(C)[C@H]2CC[C@@](O2)(CO)[C@@H]2O[C@H](C[C@@H]2C)[C@H]2O[C@@](O)(CO)[C@@H](C[C@@H]2C)C)C[C@@H]([C@H]1C)O)C)[C@@H](C(=O)O)C

InChI 1/C35H60O12/c1-18-13-20(3)35(41,17-37)46-27(18)25-14-19(2)30(43-25)33(16-36)10-9-26(44-33)32(7)11-12-34(47-32)15-24(38)21(4)29(45-34)22(5)28(42-8)23(6)31(39)40/h18-30,36-38,41H,9-17H2,1-8H3,(H,39,40)/f/h39H

InChI_3D 1S/C35H60O12/c1-18-13-20(3)35(41,17-37)46-27(18)25-14-19(2)30(43-25)33(16-36)10-9-26(44-33)32(7)11-12-34(47-32)15-24(38)21(4)29(45-34)22(5)28(42-8)23(6)31(39)40/h18-30,36-38,41H,9-17H2,1-8H3,(H,39,40)/t18-,19-,20+,21+,22-,23-,24-,25+,26+,27-,28+,29-,30+,32-,33+,34+,35-/m0/s1

AuxInfo 1/1/N:23,25,24,26,29,28,27,30,2,3,4,5,6,7,8,31,32,9,11,10,12,34,33,17,14,13,15,35,18,16,1,19,20,21,22,45,46,43,36,42,44,47,37,38,40,39,41/E:(39,40)/F:23,25,24,26,29,28,27,30,2,3,4,5,6,7,8,31,32,9,11,10,12,34,33,17,14,13,15,35,18,16,1,19,20,21,22,45,46,43,42,36,44,47,37,38,40,39,41/rA:107cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s4;;;;s6;s6;s7;;s2;s7;s9s14;s11;s8s12;s12;s4s13;s3s16;s5s8;s10;s9;s10;s11;s12;s19;;;;s20;s22;s1s28;s18s29;s33s34;d1;s14s16;s13s20;s15s22;s18s21;s19s21;s1;s17;s22;s31;s32;s30s35;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s32;s32;s33;s34;s35;s42;s43;s44;s45;s46;/rC:-2.1396,-3.1176,0;6.309,-.4136,0;6.7131,.5027,0;3.57,.5074,0;2.6088,.8144,0;11.3094,.4769,0;8.8081,2.8492,0;1.5163,.8746,0;10.4786,1.0334,0;12.2094,.9129,0;7.8548,3.156,0;;5.3145,-.31,0;8.8084,1.8493,0;10.5484,2.0362,0;7.2664,2.3454,0;.5073,.8746,0;.5073,-.869,0;3.575,-.5016,0;5.968,1.1721,0;2.0197,-.0049,0;12.2792,1.9157,0;9.7704,-.5669,0;12.689,-.7701,0;8.5632,4.7562,0;-1.3377,-1.1283,0;3.7878,-1.4787,0;-.9799,-3.9269,0;1.7985,-2.4167,0;.1799,-4.7362,0;5.3783,1.9796,0;12.9968,3.5118,0;-1.1551,-2.9424,0;.8139,-2.5919,0;-.1706,-2.7671,0;-2.4802,-4.0578,0;7.8589,1.5342,0;5.0996,.667,0;11.449,2.4824,0;1.5163,-.869,0;2.617,-.8182,0;-2.7837,-2.3526,0;-1.1364,1.4753,0;13.9765,1.4895,0;4.7885,2.7872,0;13.4068,4.4239,0;.0046,-3.7517,0;6.785,-.5668,0;6.206,-.9029,0;7.0062,.9078,0;7.1468,.2539,0;3.6715,.997,0;4.0675,.4576,0;2.1746,1.0622,0;2.8099,1.2722,0;11.6031,.0722,0;10.9626,.1168,0;8.9111,3.3385,0;9.3054,2.7975,0;1.4301,1.3671,0;1.9866,1.0444,0;9.9933,1.1538,0;12.7067,.9649,0;7.4214,3.4054,0;-.3831,.3213,0;5.316,-.81,0;8.9144,1.3607,0;10.4085,2.5162,0;6.8945,2.6796,0;.5945,1.3669,0;.038,-1.0415,0;10.2276,-.7692,0;9.568,-1.0241,0;9.3131,-.3645,0;13.1699,-.633,0;12.2082,-.9071,0;12.8261,-1.2509,0;8.106,4.9586,0;9.0204,4.5537,0;8.7656,5.2133,0;-1.0154,-1.5105,0;-1.7199,-1.4506,0;-1.6601,-.7461,0;3.2993,-1.5851,0;4.2763,-1.3723,0;3.8942,-1.9672,0;-.4876,-3.8393,0;-1.4722,-4.0145,0;-.8923,-4.4192,0;1.7109,-1.9244,0;1.8861,-2.909,0;2.2907,-2.3291,0;.6721,-4.6486,0;.2675,-5.2285,0;-.3124,-4.8238,0;5.782,2.2745,0;4.9745,1.6847,0;12.5407,3.7168,0;13.4528,3.3068,0;-1.2427,-2.4501,0;.9016,-3.0842,0;-.2582,-2.2749,0;-3.2759,-2.4402,0;-1.2225,1.9679,0;14.3244,1.8486,0;4.9907,3.2445,0;13.1144,4.8295,0;

Duplicates CHEMBL5190217

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190217.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190217.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190217.sdf

Formula	C₃₅H₆₀O₁₂
MW	672.85
InChIKey	FEWGCDNGHZIQSC-TVVGNCBLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	107
Number_Heavy_Atoms	47
Number_Rings	5
Number_Bonds	111
Rotat_Bonds	15
Unbranched_Chain	2
Chiral_Centers	17
ONatoms	12
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	11
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	2.87
logP	2.8552
PSA	173.6
MR	172.87
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-591.37145
PM7_Total_Energy_ev	-8654.43871
PM7_Electronic_Energy_ev	-112142.6475
PM7_Dipole_Debye	5.86938
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.994
PM7_LUMO_Energy_ev	0.621
PM7_COSMO_Area_square_ang	556.23
PM7_COSMO_Volue_cubic_ang	855.3
PM7_Electron_Affinity_ev	-0.621
PM7_Ionization_Energy_ev	8.994
PM7_Energy_Gap_ev	9.615
PM7_Global_Hardness_ev	4.8075
PM7_Global_Softness_ev	0.2080083203328133
PM7_Chemical_Potential_ev	-4.1865
PM7_Electronigativity_ev	4.1865
PM7_Back_Donation_Energy_ev	-1.201875
PM7_Electrophilicity_ev	1.8228582683307333
OPENEYE_Name	(2~{S},3~{R},4~{S})-4-[(2~{S},5~{R},7~{S},8~{R},9~{S})-7-hydroxy-2-[(2~{R},5~{R})-5-[(2~{R},3~{S},5~{R})-5-[(2~{S},3~{S},5~{R},6~{R})-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyl-tetrahydropyran-2-yl]-3-methyl-tetrahydrofuran-2-yl]-5-(hydroxymethyl)tetrahydrofuran-2-yl]-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-3-methoxy-2-methyl-pentanoic acid
SMILES	C(=O)(C(C)C(C(C1C(C(CC2(O1)CCC(O2)(C3CCC(O3)(C4C(CC(O4)C5C(CC(C(O5)(CO)O)C)C)C)CO)C)O)C)C)OC)O
Canonical_SMILES	CO[C@H]([C@@H]([C@H]1O[C@@]2(CC[C@@](O2)(C)[C@H]2CC[C@@](O2)(CO)[C@@H]2O[C@H](C[C@@H]2C)[C@H]2O[C@@](O)(CO)[C@@H](C[C@@H]2C)C)C[C@@H]([C@H]1C)O)C)[C@@H](C(=O)O)C
InChI	1/C35H60O12/c1-18-13-20(3)35(41,17-37)46-27(18)25-14-19(2)30(43-25)33(16-36)10-9-26(44-33)32(7)11-12-34(47-32)15-24(38)21(4)29(45-34)22(5)28(42-8)23(6)31(39)40/h18-30,36-38,41H,9-17H2,1-8H3,(H,39,40)/f/h39H
InChI_3D	1S/C35H60O12/c1-18-13-20(3)35(41,17-37)46-27(18)25-14-19(2)30(43-25)33(16-36)10-9-26(44-33)32(7)11-12-34(47-32)15-24(38)21(4)29(45-34)22(5)28(42-8)23(6)31(39)40/h18-30,36-38,41H,9-17H2,1-8H3,(H,39,40)/t18-,19-,20+,21+,22-,23-,24-,25+,26+,27-,28+,29-,30+,32-,33+,34+,35-/m0/s1
AuxInfo	1/1/N:23,25,24,26,29,28,27,30,2,3,4,5,6,7,8,31,32,9,11,10,12,34,33,17,14,13,15,35,18,16,1,19,20,21,22,45,46,43,36,42,44,47,37,38,40,39,41/E:(39,40)/F:23,25,24,26,29,28,27,30,2,3,4,5,6,7,8,31,32,9,11,10,12,34,33,17,14,13,15,35,18,16,1,19,20,21,22,45,46,43,42,36,44,47,37,38,40,39,41/rA:107cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s4;;;;s6;s6;s7;;s2;s7;s9s14;s11;s8s12;s12;s4s13;s3s16;s5s8;s10;s9;s10;s11;s12;s19;;;;s20;s22;s1s28;s18s29;s33s34;d1;s14s16;s13s20;s15s22;s18s21;s19s21;s1;s17;s22;s31;s32;s30s35;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s32;s32;s33;s34;s35;s42;s43;s44;s45;s46;/rC:-2.1396,-3.1176,0;6.309,-.4136,0;6.7131,.5027,0;3.57,.5074,0;2.6088,.8144,0;11.3094,.4769,0;8.8081,2.8492,0;1.5163,.8746,0;10.4786,1.0334,0;12.2094,.9129,0;7.8548,3.156,0;;5.3145,-.31,0;8.8084,1.8493,0;10.5484,2.0362,0;7.2664,2.3454,0;.5073,.8746,0;.5073,-.869,0;3.575,-.5016,0;5.968,1.1721,0;2.0197,-.0049,0;12.2792,1.9157,0;9.7704,-.5669,0;12.689,-.7701,0;8.5632,4.7562,0;-1.3377,-1.1283,0;3.7878,-1.4787,0;-.9799,-3.9269,0;1.7985,-2.4167,0;.1799,-4.7362,0;5.3783,1.9796,0;12.9968,3.5118,0;-1.1551,-2.9424,0;.8139,-2.5919,0;-.1706,-2.7671,0;-2.4802,-4.0578,0;7.8589,1.5342,0;5.0996,.667,0;11.449,2.4824,0;1.5163,-.869,0;2.617,-.8182,0;-2.7837,-2.3526,0;-1.1364,1.4753,0;13.9765,1.4895,0;4.7885,2.7872,0;13.4068,4.4239,0;.0046,-3.7517,0;6.785,-.5668,0;6.206,-.9029,0;7.0062,.9078,0;7.1468,.2539,0;3.6715,.997,0;4.0675,.4576,0;2.1746,1.0622,0;2.8099,1.2722,0;11.6031,.0722,0;10.9626,.1168,0;8.9111,3.3385,0;9.3054,2.7975,0;1.4301,1.3671,0;1.9866,1.0444,0;9.9933,1.1538,0;12.7067,.9649,0;7.4214,3.4054,0;-.3831,.3213,0;5.316,-.81,0;8.9144,1.3607,0;10.4085,2.5162,0;6.8945,2.6796,0;.5945,1.3669,0;.038,-1.0415,0;10.2276,-.7692,0;9.568,-1.0241,0;9.3131,-.3645,0;13.1699,-.633,0;12.2082,-.9071,0;12.8261,-1.2509,0;8.106,4.9586,0;9.0204,4.5537,0;8.7656,5.2133,0;-1.0154,-1.5105,0;-1.7199,-1.4506,0;-1.6601,-.7461,0;3.2993,-1.5851,0;4.2763,-1.3723,0;3.8942,-1.9672,0;-.4876,-3.8393,0;-1.4722,-4.0145,0;-.8923,-4.4192,0;1.7109,-1.9244,0;1.8861,-2.909,0;2.2907,-2.3291,0;.6721,-4.6486,0;.2675,-5.2285,0;-.3124,-4.8238,0;5.782,2.2745,0;4.9745,1.6847,0;12.5407,3.7168,0;13.4528,3.3068,0;-1.2427,-2.4501,0;.9016,-3.0842,0;-.2582,-2.2749,0;-3.2759,-2.4402,0;-1.2225,1.9679,0;14.3244,1.8486,0;4.9907,3.2445,0;13.1144,4.8295,0;
Duplicates	CHEMBL5190217
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190217.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190217.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190217.sdf