CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107105_t0 (7550)

Formula C₃₈H₄₁N₃O₁₁

MW 715.76

InChIKey IMIWUIFNGWDRQW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 94

Number_Heavy_Atoms 52

Number_Rings 6

Number_Bonds 99

Rotat_Bonds 15

Unbranched_Chain 3

Chiral_Centers 8

ONatoms 14

HB_Donor 3

HB_Acceptor 7

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 14

Lipinski_Violations 2

XLogP3 0

XLogP 1.68

logP 4.155

PSA 202.1

MR 184.441

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -300.37612

PM7_Total_Energy_ev -9024.01375

PM7_Electronic_Energy_ev -107554.15598

PM7_Dipole_Debye 2.93386

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.693

PM7_LUMO_Energy_ev -1.341

PM7_COSMO_Area_square_ang 606.99

PM7_COSMO_Volue_cubic_ang 849.43

PM7_Electron_Affinity_ev 1.341

PM7_Ionization_Energy_ev 8.693

PM7_Energy_Gap_ev 7.352

PM7_Global_Hardness_ev 3.676

PM7_Global_Softness_ev 0.2720348204570185

PM7_Chemical_Potential_ev -5.017

PM7_Electronigativity_ev 5.017

PM7_Back_Donation_Energy_ev -0.919

PM7_Electrophilicity_ev 3.423597524483134

OPENEYE_Name [(1~{S},2~{S},6~{R},10~{S},11~{R},13~{S},14~{R},15~{R})-13-acetoxy-1,6-dihydroxy-8-[[2-(4-hydroxy-3-methoxy-phenyl)acetyl]oxymethyl]-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.0^{2,6}.0^{11,13}]pentadeca-3,8-dienyl] 4-azidobenzoate

SMILES c1cc(ccc1C(=O)OC2C(C3(C4C=C(C(=O)C4(CC(=CC3C5C2(C5(C)C)OC(=O)C)COC(=O)Cc6ccc(c(c6)OC)O)O)C)O)C)N=[N+]=[N-]

Canonical_SMILES N=[N]=Nc1ccc(cc1)C(=O)O[C@@H]1[C@@H](C)[C@@]2(O)[C@H]([C@H]3[C@]1(OC(=O)C)C3(C)C)C=C(C[C@]1([C@H]2C=C(C1=O)C)O)COC(=O)Cc1ccc(c(c1)OC)O

InChI 1/C38H41N3O11/c1-19-13-29-36(47,32(19)45)17-23(18-50-30(44)16-22-7-12-27(43)28(15-22)49-6)14-26-31-35(4,5)38(31,52-21(3)42)33(20(2)37(26,29)48)51-34(46)24-8-10-25(11-9-24)40-41-39/h7-15,20,26,29,31,33,43,47-48H,16-18H2,1-6H3

InChI_3D 1S/C38H42N3O11/c1-19-13-29-36(47,32(19)45)17-23(18-50-30(44)16-22-7-12-27(43)28(15-22)49-6)14-26-31-35(4,5)38(31,52-21(3)42)33(20(2)37(26,29)48)51-34(46)24-8-10-25(11-9-24)40-41-39/h7-15,20,26,29,31,33,39,43,47-48H,16-18H2,1-6H3/t20-,26+,29-,31-,33-,36-,37-,38-/m1/s1

AuxInfo 1/0/N:31,33,32,34,35,36,3,1,2,4,5,6,13,14,7,37,21,38,15,25,19,9,16,8,10,23,11,12,22,20,24,17,26,18,30,27,28,29,39,40,41,44,46,45,42,43,47,48,49,52,50,51/E:(4,5)(8,9)(10,11)/CRV:41.5/rA:93cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN-NN+OOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3d7;s4d5;s6;s7d11;;;d13;d14;s15;s8;;;s16;s13;s14;s23;;s25;s17s21s22;s22s23s25;s24s26;s24s29;s15;s19;s25;s30;s30;;s9s20;s16;;s10;d39d40;d17;d18;d19;d20;s11;s27;s28;s12s36;s18s26;s19s29;s20s38;s1;s2;s3;s4;s5;s6;s7;s13;s14;s21;s21;s22;s23;s24;s25;s26;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s38;s38;s46;s47;s48;/rC:-.8675,.4975,0;.8675,.4975,0;6.4157,-9.6049,0;-.8675,1.5027,0;.8675,1.5027,0;7.2919,-10.087,0;7.2478,-8.0823,0;;6.3894,-8.6052,0;0,2.0104,0;8.1504,-9.5641,0;8.1327,-8.5591,0;-.3079,-5.1686,0;2.9014,-4.6938,0;-.5352,-6.1424,0;2.8515,-5.6925,0;.3206,-6.6596,0;0,-1,0;2.313,.0398,0;4.6329,-7.6487,0;2.0396,-6.2763,0;.6885,-5.084,0;2.1516,-4.0321,0;2.4936,-3.0924,0;.524,-3.4397,0;.866,-2.5,0;1.077,-6.0054,0;1.1668,-4.2057,0;1.8508,-2.3264,0;2.8356,-2.1527,0;-1.4567,-6.5309,0;2.1393,1.0247,0;-.9915,-2.5647,0;3.8204,-2.3264,0;2.8356,-1.1527,0;9.8643,-8.5185,0;5.5111,-8.127,0;3.7298,-6.1708,0;-1.7321,4.0104,0;0,3.0104,0;-.866,3.5104,0;.4053,-7.656,0;-.866,-1.5,0;3.2527,-.3022,0;3.7796,-8.1702,0;9.0265,-10.0462,0;1.7387,-5.2557,0;1.5088,-3.266,0;8.9868,-8.0389,0;.866,-1.5,0;1.5469,-.6029,0;4.608,-6.649,0;-1.3001,.2469,0;1.3001,.2469,0;5.9887,-9.865,0;-1.3012,1.7514,0;1.3012,1.7514,0;7.3029,-10.5869,0;7.2346,-7.5825,0;-.635,-4.7905,0;3.3621,-4.4996,0;1.8005,-6.7154,0;2.4145,-6.6071,0;.4152,-4.6653,0;2.0162,-4.5134,0;2.9635,-3.2634,0;.2026,-3.8227,0;.3736,-2.4132,0;-1.2625,-6.9916,0;-1.6509,-6.0701,0;-1.9175,-6.7251,0;2.6317,1.1115,0;1.6469,.9378,0;2.0525,1.5171,0;-.7415,-2.1317,0;-1.2415,-2.9977,0;-1.4246,-2.3147,0;3.7336,-2.8188,0;3.9073,-1.8339,0;4.3129,-2.4132,0;3.3356,-1.1527,0;2.3356,-1.1527,0;2.8356,-.6527,0;9.6245,-8.9572,0;10.104,-8.0797,0;10.303,-8.7582,0;5.7503,-7.6879,0;5.272,-8.5661,0;3.4906,-6.6099,0;3.9689,-5.7317,0;9.0368,-10.5461,0;2.2287,-5.3547,0;2.0012,-3.1792,0;

Duplicates CHEMBL107105_t0;CHEMBL107105_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107105_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107105_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107105_t0.sdf

Formula	C₃₈H₄₁N₃O₁₁
MW	715.76
InChIKey	IMIWUIFNGWDRQW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	94
Number_Heavy_Atoms	52
Number_Rings	6
Number_Bonds	99
Rotat_Bonds	15
Unbranched_Chain	3
Chiral_Centers	8
ONatoms	14
HB_Donor	3
HB_Acceptor	7
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	14
Lipinski_Violations	2
XLogP3	0
XLogP	1.68
logP	4.155
PSA	202.1
MR	184.441
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-300.37612
PM7_Total_Energy_ev	-9024.01375
PM7_Electronic_Energy_ev	-107554.15598
PM7_Dipole_Debye	2.93386
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.693
PM7_LUMO_Energy_ev	-1.341
PM7_COSMO_Area_square_ang	606.99
PM7_COSMO_Volue_cubic_ang	849.43
PM7_Electron_Affinity_ev	1.341
PM7_Ionization_Energy_ev	8.693
PM7_Energy_Gap_ev	7.352
PM7_Global_Hardness_ev	3.676
PM7_Global_Softness_ev	0.2720348204570185
PM7_Chemical_Potential_ev	-5.017
PM7_Electronigativity_ev	5.017
PM7_Back_Donation_Energy_ev	-0.919
PM7_Electrophilicity_ev	3.423597524483134
OPENEYE_Name	[(1~{S},2~{S},6~{R},10~{S},11~{R},13~{S},14~{R},15~{R})-13-acetoxy-1,6-dihydroxy-8-[[2-(4-hydroxy-3-methoxy-phenyl)acetyl]oxymethyl]-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.0^{2,6}.0^{11,13}]pentadeca-3,8-dienyl] 4-azidobenzoate
SMILES	c1cc(ccc1C(=O)OC2C(C3(C4C=C(C(=O)C4(CC(=CC3C5C2(C5(C)C)OC(=O)C)COC(=O)Cc6ccc(c(c6)OC)O)O)C)O)C)N=[N+]=[N-]
Canonical_SMILES	N=[N]=Nc1ccc(cc1)C(=O)O[C@@H]1[C@@H](C)[C@@]2(O)[C@H]([C@H]3[C@]1(OC(=O)C)C3(C)C)C=C(C[C@]1([C@H]2C=C(C1=O)C)O)COC(=O)Cc1ccc(c(c1)OC)O
InChI	1/C38H41N3O11/c1-19-13-29-36(47,32(19)45)17-23(18-50-30(44)16-22-7-12-27(43)28(15-22)49-6)14-26-31-35(4,5)38(31,52-21(3)42)33(20(2)37(26,29)48)51-34(46)24-8-10-25(11-9-24)40-41-39/h7-15,20,26,29,31,33,43,47-48H,16-18H2,1-6H3
InChI_3D	1S/C38H42N3O11/c1-19-13-29-36(47,32(19)45)17-23(18-50-30(44)16-22-7-12-27(43)28(15-22)49-6)14-26-31-35(4,5)38(31,52-21(3)42)33(20(2)37(26,29)48)51-34(46)24-8-10-25(11-9-24)40-41-39/h7-15,20,26,29,31,33,39,43,47-48H,16-18H2,1-6H3/t20-,26+,29-,31-,33-,36-,37-,38-/m1/s1
AuxInfo	1/0/N:31,33,32,34,35,36,3,1,2,4,5,6,13,14,7,37,21,38,15,25,19,9,16,8,10,23,11,12,22,20,24,17,26,18,30,27,28,29,39,40,41,44,46,45,42,43,47,48,49,52,50,51/E:(4,5)(8,9)(10,11)/CRV:41.5/rA:93cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN-NN+OOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3d7;s4d5;s6;s7d11;;;d13;d14;s15;s8;;;s16;s13;s14;s23;;s25;s17s21s22;s22s23s25;s24s26;s24s29;s15;s19;s25;s30;s30;;s9s20;s16;;s10;d39d40;d17;d18;d19;d20;s11;s27;s28;s12s36;s18s26;s19s29;s20s38;s1;s2;s3;s4;s5;s6;s7;s13;s14;s21;s21;s22;s23;s24;s25;s26;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s38;s38;s46;s47;s48;/rC:-.8675,.4975,0;.8675,.4975,0;6.4157,-9.6049,0;-.8675,1.5027,0;.8675,1.5027,0;7.2919,-10.087,0;7.2478,-8.0823,0;;6.3894,-8.6052,0;0,2.0104,0;8.1504,-9.5641,0;8.1327,-8.5591,0;-.3079,-5.1686,0;2.9014,-4.6938,0;-.5352,-6.1424,0;2.8515,-5.6925,0;.3206,-6.6596,0;0,-1,0;2.313,.0398,0;4.6329,-7.6487,0;2.0396,-6.2763,0;.6885,-5.084,0;2.1516,-4.0321,0;2.4936,-3.0924,0;.524,-3.4397,0;.866,-2.5,0;1.077,-6.0054,0;1.1668,-4.2057,0;1.8508,-2.3264,0;2.8356,-2.1527,0;-1.4567,-6.5309,0;2.1393,1.0247,0;-.9915,-2.5647,0;3.8204,-2.3264,0;2.8356,-1.1527,0;9.8643,-8.5185,0;5.5111,-8.127,0;3.7298,-6.1708,0;-1.7321,4.0104,0;0,3.0104,0;-.866,3.5104,0;.4053,-7.656,0;-.866,-1.5,0;3.2527,-.3022,0;3.7796,-8.1702,0;9.0265,-10.0462,0;1.7387,-5.2557,0;1.5088,-3.266,0;8.9868,-8.0389,0;.866,-1.5,0;1.5469,-.6029,0;4.608,-6.649,0;-1.3001,.2469,0;1.3001,.2469,0;5.9887,-9.865,0;-1.3012,1.7514,0;1.3012,1.7514,0;7.3029,-10.5869,0;7.2346,-7.5825,0;-.635,-4.7905,0;3.3621,-4.4996,0;1.8005,-6.7154,0;2.4145,-6.6071,0;.4152,-4.6653,0;2.0162,-4.5134,0;2.9635,-3.2634,0;.2026,-3.8227,0;.3736,-2.4132,0;-1.2625,-6.9916,0;-1.6509,-6.0701,0;-1.9175,-6.7251,0;2.6317,1.1115,0;1.6469,.9378,0;2.0525,1.5171,0;-.7415,-2.1317,0;-1.2415,-2.9977,0;-1.4246,-2.3147,0;3.7336,-2.8188,0;3.9073,-1.8339,0;4.3129,-2.4132,0;3.3356,-1.1527,0;2.3356,-1.1527,0;2.8356,-.6527,0;9.6245,-8.9572,0;10.104,-8.0797,0;10.303,-8.7582,0;5.7503,-7.6879,0;5.272,-8.5661,0;3.4906,-6.6099,0;3.9689,-5.7317,0;9.0368,-10.5461,0;2.2287,-5.3547,0;2.0012,-3.1792,0;
Duplicates	CHEMBL107105_t0;CHEMBL107105_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107105_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107105_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107105_t0.sdf