CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193106_s0 (2535568)

Formula C₃₂H₄₁NO₁₃

MW 647.67

InChIKey DUZIFEGRLDAKIG-NSJMMFDCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 87

Number_Heavy_Atoms 46

Number_Rings 4

Number_Bonds 90

Rotat_Bonds 18

Unbranched_Chain 4

Chiral_Centers 6

ONatoms 14

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 14

Lipinski_Violations 2

XLogP3 0

XLogP 1.04

logP 1.1461

PSA 199.54

MR 162.33

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -482.44156

PM7_Total_Energy_ev -8507.15788

PM7_Electronic_Energy_ev -98143.36495

PM7_Dipole_Debye 4.89586

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.83

PM7_LUMO_Energy_ev -0.693

PM7_COSMO_Area_square_ang 515.15

PM7_COSMO_Volue_cubic_ang 763.86

PM7_Electron_Affinity_ev 0.693

PM7_Ionization_Energy_ev 8.83

PM7_Energy_Gap_ev 8.137

PM7_Global_Hardness_ev 4.0685

PM7_Global_Softness_ev 0.24579083200196633

PM7_Chemical_Potential_ev -4.7615

PM7_Electronigativity_ev 4.7615

PM7_Back_Donation_Energy_ev -1.017125

PM7_Electrophilicity_ev 2.786270400639056

OPENEYE_Name [(2~{S},3~{R},4~{R},5~{R},6~{R})-2,3,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-4-yl] 6-oxo-6-[[(7~{S})-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5~{H}-benzo[a]heptalen-7-yl]amino]hexanoate

SMILES c1c2c(c(c(c1OC)OC)OC)-c3ccc(c(=O)cc3C(CC2)NC(=O)CCCCC(=O)OC4C(C(OC(C4O)O)CO)O)OC

Canonical_SMILES OC[C@H]1O[C@H](O)[C@@H]([C@@H]([C@@H]1O)OC(=O)CCCCC(=O)N[C@H]1CCc2c(c3c1cc(=O)c(cc3)OC)c(OC)c(c(c2)OC)OC)O

InChI 1/C32H41NO13/c1-41-21-12-10-17-18(14-20(21)35)19(11-9-16-13-22(42-2)29(43-3)30(44-4)26(16)17)33-24(36)7-5-6-8-25(37)46-31-27(38)23(15-34)45-32(40)28(31)39/h10,12-14,19,23,27-28,31-32,34,38-40H,5-9,11,15H2,1-4H3,(H,33,36)/f/h33H

InChI_3D 1S/C32H41NO13/c1-41-21-12-10-17-18(14-20(21)35)19(11-9-16-13-22(42-2)29(43-3)30(44-4)26(16)17)33-24(36)7-5-6-8-25(37)46-31-27(38)23(15-34)45-32(40)28(31)39/h10,12-14,19,23,27-28,31-32,34,38-40H,5-9,11,15H2,1-4H3,(H,33,36)/t19-,23+,27+,28+,31+,32-/m0/s1

AuxInfo 1/1/N:27,24,26,25,31,32,28,29,16,7,17,8,1,9,30,3,10,11,18,13,12,4,22,14,15,2,20,21,6,5,19,23,33,41,34,35,36,38,39,40,45,42,44,43,37,46/F:m/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;;s7;;s2d7;d9s10;d8;s9s12;;;s3;s16;s11s17;;s19;s19;s20;s21;;;;;s14;s15;s22;s28;s29s31;s14s18;d13;d14;d15;s22s23;s20;s21;s23;s30;s4s24;s5s25;s6s26;s12s27;s15s19;s1;s7;s8;s9;s16;s16;s17;s17;s18;s19;s20;s21;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s38;s39;s40;s41;/rC:8.8958,-8.8719,0;8.3458,-7.2295,0;8.1467,-8.2095,0;9.844,-8.5543,0;9.294,-6.9119,0;10.0431,-7.5743,0;8.3083,-5.6663,0;8.0625,-4.697,0;6.062,-5.7201,0;7.7037,-6.4628,0;6.704,-6.4868,0;7.1514,-4.2848,0;6.2611,-4.7401,0;3.9909,-6.1144,0;.7807,-2.281,0;7.2564,-8.6648,0;6.3453,-8.2526,0;6.0994,-7.2833,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;10.3941,-10.1967,0;10.5907,-4.8794,0;11.7405,-7.9192,0;6.2497,-2.806,0;3.3488,-5.3477,0;1.4227,-3.0477,0;-1.4725,3.1448,0;2.7068,-4.581,0;2.0647,-3.8144,0;4.9759,-5.9417,0;5.4645,-4.1356,0;3.648,-7.0537,0;-.2043,-2.4537,0;0,2.0104,0;-1.4629,-1.1481,0;2.5912,.7997,0;1.2132,2.441,0;-1.8182,4.0831,0;10.5932,-9.2167,0;9.6424,-5.197,0;10.9914,-7.2568,0;7.1274,-3.2851,0;1.1236,-1.3417,0;8.7963,-9.3619,0;8.7983,-5.7658,0;8.4458,-4.3759,0;5.5773,-5.843,0;6.9541,-9.0631,0;7.5774,-9.0481,0;5.8454,-8.2646,0;6.2457,-8.7426,0;5.6543,-7.511,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;9.9041,-10.0972,0;10.8841,-10.2963,0;10.2945,-10.6867,0;10.7494,-5.3535,0;10.4319,-4.4053,0;11.0648,-4.7206,0;11.4093,-8.2937,0;12.0717,-7.5446,0;12.1151,-8.2504,0;6.0101,-3.2448,0;6.4892,-2.3671,0;5.8108,-2.5664,0;3.7322,-5.0267,0;2.9655,-5.6687,0;1.0394,-3.3687,0;1.806,-2.7267,0;-1.9417,2.9719,0;-1.0033,3.3177,0;3.0901,-4.26,0;2.3235,-4.902,0;1.6814,-4.1354,0;2.4481,-3.4933,0;5.1473,-5.472,0;-1.9551,-1.2359,0;2.9122,.4164,0;.8933,2.8253,0;-2.311,4.168,0;

Duplicates CHEMBL5193106_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193106_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193106_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193106_s0.sdf

Formula	C₃₂H₄₁NO₁₃
MW	647.67
InChIKey	DUZIFEGRLDAKIG-NSJMMFDCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	87
Number_Heavy_Atoms	46
Number_Rings	4
Number_Bonds	90
Rotat_Bonds	18
Unbranched_Chain	4
Chiral_Centers	6
ONatoms	14
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	14
Lipinski_Violations	2
XLogP3	0
XLogP	1.04
logP	1.1461
PSA	199.54
MR	162.33
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-482.44156
PM7_Total_Energy_ev	-8507.15788
PM7_Electronic_Energy_ev	-98143.36495
PM7_Dipole_Debye	4.89586
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.83
PM7_LUMO_Energy_ev	-0.693
PM7_COSMO_Area_square_ang	515.15
PM7_COSMO_Volue_cubic_ang	763.86
PM7_Electron_Affinity_ev	0.693
PM7_Ionization_Energy_ev	8.83
PM7_Energy_Gap_ev	8.137
PM7_Global_Hardness_ev	4.0685
PM7_Global_Softness_ev	0.24579083200196633
PM7_Chemical_Potential_ev	-4.7615
PM7_Electronigativity_ev	4.7615
PM7_Back_Donation_Energy_ev	-1.017125
PM7_Electrophilicity_ev	2.786270400639056
OPENEYE_Name	[(2~{S},3~{R},4~{R},5~{R},6~{R})-2,3,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-4-yl] 6-oxo-6-[[(7~{S})-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5~{H}-benzo[a]heptalen-7-yl]amino]hexanoate
SMILES	c1c2c(c(c(c1OC)OC)OC)-c3ccc(c(=O)cc3C(CC2)NC(=O)CCCCC(=O)OC4C(C(OC(C4O)O)CO)O)OC
Canonical_SMILES	OC[C@H]1O[C@H](O)[C@@H]([C@@H]([C@@H]1O)OC(=O)CCCCC(=O)N[C@H]1CCc2c(c3c1cc(=O)c(cc3)OC)c(OC)c(c(c2)OC)OC)O
InChI	1/C32H41NO13/c1-41-21-12-10-17-18(14-20(21)35)19(11-9-16-13-22(42-2)29(43-3)30(44-4)26(16)17)33-24(36)7-5-6-8-25(37)46-31-27(38)23(15-34)45-32(40)28(31)39/h10,12-14,19,23,27-28,31-32,34,38-40H,5-9,11,15H2,1-4H3,(H,33,36)/f/h33H
InChI_3D	1S/C32H41NO13/c1-41-21-12-10-17-18(14-20(21)35)19(11-9-16-13-22(42-2)29(43-3)30(44-4)26(16)17)33-24(36)7-5-6-8-25(37)46-31-27(38)23(15-34)45-32(40)28(31)39/h10,12-14,19,23,27-28,31-32,34,38-40H,5-9,11,15H2,1-4H3,(H,33,36)/t19-,23+,27+,28+,31+,32-/m0/s1
AuxInfo	1/1/N:27,24,26,25,31,32,28,29,16,7,17,8,1,9,30,3,10,11,18,13,12,4,22,14,15,2,20,21,6,5,19,23,33,41,34,35,36,38,39,40,45,42,44,43,37,46/F:m/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;;s7;;s2d7;d9s10;d8;s9s12;;;s3;s16;s11s17;;s19;s19;s20;s21;;;;;s14;s15;s22;s28;s29s31;s14s18;d13;d14;d15;s22s23;s20;s21;s23;s30;s4s24;s5s25;s6s26;s12s27;s15s19;s1;s7;s8;s9;s16;s16;s17;s17;s18;s19;s20;s21;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s38;s39;s40;s41;/rC:8.8958,-8.8719,0;8.3458,-7.2295,0;8.1467,-8.2095,0;9.844,-8.5543,0;9.294,-6.9119,0;10.0431,-7.5743,0;8.3083,-5.6663,0;8.0625,-4.697,0;6.062,-5.7201,0;7.7037,-6.4628,0;6.704,-6.4868,0;7.1514,-4.2848,0;6.2611,-4.7401,0;3.9909,-6.1144,0;.7807,-2.281,0;7.2564,-8.6648,0;6.3453,-8.2526,0;6.0994,-7.2833,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;10.3941,-10.1967,0;10.5907,-4.8794,0;11.7405,-7.9192,0;6.2497,-2.806,0;3.3488,-5.3477,0;1.4227,-3.0477,0;-1.4725,3.1448,0;2.7068,-4.581,0;2.0647,-3.8144,0;4.9759,-5.9417,0;5.4645,-4.1356,0;3.648,-7.0537,0;-.2043,-2.4537,0;0,2.0104,0;-1.4629,-1.1481,0;2.5912,.7997,0;1.2132,2.441,0;-1.8182,4.0831,0;10.5932,-9.2167,0;9.6424,-5.197,0;10.9914,-7.2568,0;7.1274,-3.2851,0;1.1236,-1.3417,0;8.7963,-9.3619,0;8.7983,-5.7658,0;8.4458,-4.3759,0;5.5773,-5.843,0;6.9541,-9.0631,0;7.5774,-9.0481,0;5.8454,-8.2646,0;6.2457,-8.7426,0;5.6543,-7.511,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;9.9041,-10.0972,0;10.8841,-10.2963,0;10.2945,-10.6867,0;10.7494,-5.3535,0;10.4319,-4.4053,0;11.0648,-4.7206,0;11.4093,-8.2937,0;12.0717,-7.5446,0;12.1151,-8.2504,0;6.0101,-3.2448,0;6.4892,-2.3671,0;5.8108,-2.5664,0;3.7322,-5.0267,0;2.9655,-5.6687,0;1.0394,-3.3687,0;1.806,-2.7267,0;-1.9417,2.9719,0;-1.0033,3.3177,0;3.0901,-4.26,0;2.3235,-4.902,0;1.6814,-4.1354,0;2.4481,-3.4933,0;5.1473,-5.472,0;-1.9551,-1.2359,0;2.9122,.4164,0;.8933,2.8253,0;-2.311,4.168,0;
Duplicates	CHEMBL5193106_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193106_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193106_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193106_s0.sdf