CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190130_s0 (2532306)

Formula C₂₈H₃₂O₁₂

MW 560.55

InChIKey KCCFOHJFOXYKJO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 40

Number_Rings 8

Number_Bonds 79

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 13

ONatoms 12

HB_Donor 4

HB_Acceptor 8

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP -1.68

logP -1.1625

PSA 186.12

MR 128.819

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -446.464

PM7_Total_Energy_ev -7413.71057

PM7_Electronic_Energy_ev -82646.32918

PM7_Dipole_Debye 4.91701

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.925

PM7_LUMO_Energy_ev -0.26

PM7_COSMO_Area_square_ang 417.54

PM7_COSMO_Volue_cubic_ang 594.84

PM7_Electron_Affinity_ev 0.26

PM7_Ionization_Energy_ev 9.925

PM7_Energy_Gap_ev 9.665

PM7_Global_Hardness_ev 4.8325

PM7_Global_Softness_ev 0.20693222969477496

PM7_Chemical_Potential_ev -5.0925

PM7_Electronigativity_ev 5.0925

PM7_Back_Donation_Energy_ev -1.208125

PM7_Electrophilicity_ev 2.6832443093636833

OPENEYE_Name (1~{S},2~{R},5~{S},8~{S},9~{R},14~{R},15~{S},17~{S},18~{S},21~{S},24~{S},26~{R},27~{R})-5,14,15,21-tetrahydroxy-2,9,26-trimethyl-3,19,23,28-tetraoxaoctacyclo[16.9.1.1^{18,27}.0^{1,5}.0^{2,24}.0^{8,17}.0^{9,14}.0^{21,26}]nonacos-11-ene-4,10,22,29-tetrone

SMILES C1=CCC2(C(CC3C(C2(C1=O)C)CCC4(C(=O)OC5(C46C7C(=O)C3(O6)OCC8(C7(CC5OC8=O)C)O)C)O)O)O

Canonical_SMILES O=C1[C@@H]2[C@@]3(C)C[C@H]4[C@@]5([C@@]62O[C@@]1(OC[C@]3(O)C(=O)O4)[C@H]1C[C@H](O)[C@@]2([C@]([C@H]1CC[C@@]6(O)C(=O)O5)(C)C(=O)C=CC2)O)C

InChI 1/C28H32O12/c1-21-10-16-23(3)28-17(21)18(31)27(40-28,37-11-26(21,36)19(32)38-16)13-9-15(30)24(34)7-4-5-14(29)22(24,2)12(13)6-8-25(28,35)20(33)39-23/h4-5,12-13,15-17,30,34-36H,6-11H2,1-3H3

InChI_3D 1S/C28H32O12/c1-21-10-16-23(3)28-17(21)18(31)27(40-28,37-11-26(21,36)19(32)38-16)13-9-15(30)24(34)7-4-5-14(29)22(24,2)12(13)6-8-25(28,35)20(33)39-23/h4-5,12-13,15-17,30,34-36H,6-11H2,1-3H3/t12-,13-,15-,16-,17+,21+,22-,23+,24-,25+,26-,27-,28+/m0/s1

AuxInfo 1/0/N:27,26,28,2,1,8,7,9,10,11,12,14,15,3,17,16,13,4,5,6,22,18,25,24,21,20,19,23,29,37,30,31,32,40,39,38,35,33,34,36/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2;;s8;;;;s4;s8;s10s14;s11;s10;s3s14;s4s15;s5s12;s6s9;s11s13s20;s13s21;s7s17s18;s16s23;s18;s22;s25;d3;d4;d5;d6;s5s16;s6s25;s12s19;s19s23;s17;s20;s21;s24;s1;s2;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s26;s26;s26;s27;s27;s27;s28;s28;s28;s37;s38;s39;s40;/rC:;-.5,-.866,0;1,0,0;-1.2611,-3.1628,0;-4.4269,-2.4772,0;1.0036,-1.2626,0;0,-1.7321,0;1.5603,-.524,0;.6206,-.866,0;2.5,-2.5981,0;1.0435,-4.5712,0;-2.9679,-1.7014,0;-.3214,-3.5049,0;2.5,-.866,0;3,-1.7321,0;1.6591,-3.7832,0;1.5,-2.5981,0;1.5,-.866,0;-1.2262,-2.1635,0;-3.433,-2.5867,0;.1206,-1.7321,0;.0532,-4.4321,0;.2943,-2.7169,0;1,-1.7321,0;1.2845,-2.856,0;3.25,-.866,0;-.9447,-4.3673,0;.6689,-3.644,0;1.5,.866,0;-2.0901,-3.722,0;-4.8291,-1.5617,0;1.1427,-.2723,0;-5.0188,-3.2833,0;1.7229,-1.9572,0;-1.9858,-1.5131,0;-.2649,-1.8878,0;1.6736,-3.5829,0;-4.0248,-3.3928,0;-1.6028,-1.4282,0;2,-1.7321,0;-.25,.433,0;-1,-.866,0;.0868,-2.2245,0;-.4698,-1.9031,0;1.2617,-.1229,0;1.8589,-.1229,0;.1341,-.7507,0;.5915,-.3669,0;2.9698,-2.7691,0;2.4132,-3.0905,0;1.4849,-4.806,0;.889,-5.0468,0;-3.4512,-1.5732,0;-2.9504,-1.2017,0;-.4592,-3.0242,0;2.8214,-.483,0;3.4924,-1.6452,0;1.8464,-4.2468,0;1.0302,-2.7691,0;3.25,-.366,0;3.25,-1.366,0;3.75,-.866,0;-.9123,-3.8683,0;-.9771,-4.8662,0;-1.4436,-4.3349,0;1.0629,-3.9519,0;.2749,-3.3362,0;.361,-4.038,0;2.1435,-3.7539,0;-3.8237,-3.8506,0;-1.9242,-1.8112,0;2.25,-2.1651,0;

Duplicates CHEMBL5190130_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190130_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190130_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190130_s0.sdf

Formula	C₂₈H₃₂O₁₂
MW	560.55
InChIKey	KCCFOHJFOXYKJO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	40
Number_Rings	8
Number_Bonds	79
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	13
ONatoms	12
HB_Donor	4
HB_Acceptor	8
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	-1.68
logP	-1.1625
PSA	186.12
MR	128.819
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-446.464
PM7_Total_Energy_ev	-7413.71057
PM7_Electronic_Energy_ev	-82646.32918
PM7_Dipole_Debye	4.91701
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.925
PM7_LUMO_Energy_ev	-0.26
PM7_COSMO_Area_square_ang	417.54
PM7_COSMO_Volue_cubic_ang	594.84
PM7_Electron_Affinity_ev	0.26
PM7_Ionization_Energy_ev	9.925
PM7_Energy_Gap_ev	9.665
PM7_Global_Hardness_ev	4.8325
PM7_Global_Softness_ev	0.20693222969477496
PM7_Chemical_Potential_ev	-5.0925
PM7_Electronigativity_ev	5.0925
PM7_Back_Donation_Energy_ev	-1.208125
PM7_Electrophilicity_ev	2.6832443093636833
OPENEYE_Name	(1~{S},2~{R},5~{S},8~{S},9~{R},14~{R},15~{S},17~{S},18~{S},21~{S},24~{S},26~{R},27~{R})-5,14,15,21-tetrahydroxy-2,9,26-trimethyl-3,19,23,28-tetraoxaoctacyclo[16.9.1.1^{18,27}.0^{1,5}.0^{2,24}.0^{8,17}.0^{9,14}.0^{21,26}]nonacos-11-ene-4,10,22,29-tetrone
SMILES	C1=CCC2(C(CC3C(C2(C1=O)C)CCC4(C(=O)OC5(C46C7C(=O)C3(O6)OCC8(C7(CC5OC8=O)C)O)C)O)O)O
Canonical_SMILES	O=C1[C@@H]2[C@@]3(C)C[C@H]4[C@@]5([C@@]62O[C@@]1(OC[C@]3(O)C(=O)O4)[C@H]1C[C@H](O)[C@@]2([C@]([C@H]1CC[C@@]6(O)C(=O)O5)(C)C(=O)C=CC2)O)C
InChI	1/C28H32O12/c1-21-10-16-23(3)28-17(21)18(31)27(40-28,37-11-26(21,36)19(32)38-16)13-9-15(30)24(34)7-4-5-14(29)22(24,2)12(13)6-8-25(28,35)20(33)39-23/h4-5,12-13,15-17,30,34-36H,6-11H2,1-3H3
InChI_3D	1S/C28H32O12/c1-21-10-16-23(3)28-17(21)18(31)27(40-28,37-11-26(21,36)19(32)38-16)13-9-15(30)24(34)7-4-5-14(29)22(24,2)12(13)6-8-25(28,35)20(33)39-23/h4-5,12-13,15-17,30,34-36H,6-11H2,1-3H3/t12-,13-,15-,16-,17+,21+,22-,23+,24-,25+,26-,27-,28+/m0/s1
AuxInfo	1/0/N:27,26,28,2,1,8,7,9,10,11,12,14,15,3,17,16,13,4,5,6,22,18,25,24,21,20,19,23,29,37,30,31,32,40,39,38,35,33,34,36/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2;;s8;;;;s4;s8;s10s14;s11;s10;s3s14;s4s15;s5s12;s6s9;s11s13s20;s13s21;s7s17s18;s16s23;s18;s22;s25;d3;d4;d5;d6;s5s16;s6s25;s12s19;s19s23;s17;s20;s21;s24;s1;s2;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s26;s26;s26;s27;s27;s27;s28;s28;s28;s37;s38;s39;s40;/rC:;-.5,-.866,0;1,0,0;-1.2611,-3.1628,0;-4.4269,-2.4772,0;1.0036,-1.2626,0;0,-1.7321,0;1.5603,-.524,0;.6206,-.866,0;2.5,-2.5981,0;1.0435,-4.5712,0;-2.9679,-1.7014,0;-.3214,-3.5049,0;2.5,-.866,0;3,-1.7321,0;1.6591,-3.7832,0;1.5,-2.5981,0;1.5,-.866,0;-1.2262,-2.1635,0;-3.433,-2.5867,0;.1206,-1.7321,0;.0532,-4.4321,0;.2943,-2.7169,0;1,-1.7321,0;1.2845,-2.856,0;3.25,-.866,0;-.9447,-4.3673,0;.6689,-3.644,0;1.5,.866,0;-2.0901,-3.722,0;-4.8291,-1.5617,0;1.1427,-.2723,0;-5.0188,-3.2833,0;1.7229,-1.9572,0;-1.9858,-1.5131,0;-.2649,-1.8878,0;1.6736,-3.5829,0;-4.0248,-3.3928,0;-1.6028,-1.4282,0;2,-1.7321,0;-.25,.433,0;-1,-.866,0;.0868,-2.2245,0;-.4698,-1.9031,0;1.2617,-.1229,0;1.8589,-.1229,0;.1341,-.7507,0;.5915,-.3669,0;2.9698,-2.7691,0;2.4132,-3.0905,0;1.4849,-4.806,0;.889,-5.0468,0;-3.4512,-1.5732,0;-2.9504,-1.2017,0;-.4592,-3.0242,0;2.8214,-.483,0;3.4924,-1.6452,0;1.8464,-4.2468,0;1.0302,-2.7691,0;3.25,-.366,0;3.25,-1.366,0;3.75,-.866,0;-.9123,-3.8683,0;-.9771,-4.8662,0;-1.4436,-4.3349,0;1.0629,-3.9519,0;.2749,-3.3362,0;.361,-4.038,0;2.1435,-3.7539,0;-3.8237,-3.8506,0;-1.9242,-1.8112,0;2.25,-2.1651,0;
Duplicates	CHEMBL5190130_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190130_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190130_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190130_s0.sdf