CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194460 (2537072)

Formula C₂₈H₃₄INO₃

MW 559.49

InChIKey OGAFVIMYBNRFKC-SREBMQDQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 33

Number_Rings 6

Number_Bonds 72

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 12

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 3.92

logP 4.645

PSA 58.56

MR 142.704

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -63.18091

PM7_Total_Energy_ev -5192.91035

PM7_Electronic_Energy_ev -53728.86586

PM7_Dipole_Debye 3.29242

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.173

PM7_LUMO_Energy_ev -0.308

PM7_COSMO_Area_square_ang 447

PM7_COSMO_Volue_cubic_ang 582.39

PM7_Electron_Affinity_ev 0.308

PM7_Ionization_Energy_ev 9.173

PM7_Energy_Gap_ev 8.865

PM7_Global_Hardness_ev 4.4325

PM7_Global_Softness_ev 0.22560631697687536

PM7_Chemical_Potential_ev -4.7405

PM7_Electronigativity_ev 4.7405

PM7_Back_Donation_Energy_ev -1.108125

PM7_Electrophilicity_ev 2.534950958826847

OPENEYE_Name (1~{S},3~{S},4~{R},5~{S},8~{R},9~{S},10~{R},11~{R},14~{S},16~{R},17~{R},18~{R})-5-benzyl-9-hydroxy-10-iodo-3,12,14-trimethyl-2-methylene-19-oxa-6-azapentacyclo[14.2.1.0^{4,8}.0^{8,18}.0^{11,17}]nonadec-12-en-7-one

SMILES c1ccc(cc1)CC2C3C(C(=C)C4C5C3(C(=O)N2)C(C(C6C5C(O4)CC(C=C6C)C)I)O)C

Canonical_SMILES C[C@H]1C[C@H]2O[C@H]3[C@@H]4[C@@H]2[C@H](C(=C1)C)[C@@H](I)[C@H]([C@@]14C(=O)N[C@H]([C@@H]1[C@@H](C3=C)C)Cc1ccccc1)O

InChI 1/C28H34INO3/c1-13-10-14(2)20-21-19(11-13)33-25-16(4)15(3)22-18(12-17-8-6-5-7-9-17)30-27(32)28(22,23(21)25)26(31)24(20)29/h5-10,13,15,18-26,31H,4,11-12H2,1-3H3,(H,30,32)/f/h30H

InChI_3D 1S/C28H34INO3/c1-13-10-14(2)20-21-19(11-13)33-25-16(4)15(3)22-18(12-17-8-6-5-7-9-17)30-27(32)28(22,23(21)25)26(31)24(20)29/h5-10,13,15,18-26,31H,4,11-12H2,1-3H3,(H,30,32)/t13-,15-,18+,19-,20+,21+,22+,23+,24-,25-,26-,28-/m1/s1

AuxInfo 1/1/N:26,25,27,11,1,2,3,4,5,7,12,28,13,8,15,9,6,23,20,14,17,18,19,22,16,21,10,24,33,29,32,30,31/E:(6,7)(8,9)/F:m/E:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOIHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;;;d9;;s7s12;s8;s9;s9;s14;s15;s16s17;s12s17;;s14s21;s18;s10s18s19s21;s8;s13;s15;s6s23;s10s23;d10;s16s20;s21;s22;s1;s2;s3;s4;s5;s7;s11;s11;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s32;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-3.6158,7.8095,0;-3.321,6.8539,0;1.0739,6.4885,0;-1.4013,4.8194,0;2.5895,7.3635,0;-2.0553,8.7104,0;-3.0525,8.6357,0;-2.3902,6.4885,0;1.0739,5.4885,0;.2079,6.9885,0;-1.5241,6.9885,0;.2079,4.9885,0;-.6581,6.4885,0;-1.3751,7.9774,0;-1.5241,4.9885,0;-2.3902,5.4885,0;0,4.0104,0;-.6581,5.4885,0;-4.6039,5.6636,0;-4.6815,9.275,0;2.7973,5.7924,0;0,3.0104,0;-.9945,3.9059,0;-2.3794,5.0273,0;-.3886,8.1412,0;-2.649,3.648,0;-3.375,5.6622,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4.1102,7.884,0;3.0225,7.1135,0;2.5895,7.8635,0;-1.6223,8.9604,0;-2.2026,9.1882,0;-2.978,9.1301,0;-2.4275,6.9871,0;1.2449,5.0187,0;.6124,7.2824,0;-1.5241,6.4885,0;.2079,5.4885,0;-.6581,6.9885,0;-1.8529,7.83,0;-1.2027,4.6055,0;-2.5612,5.0187,0;.4973,3.9581,0;-4.944,6.0301,0;-4.2638,5.2971,0;-4.9704,5.3235,0;-4.4988,9.7405,0;-5.1469,9.4577,0;-4.8642,8.8096,0;2.8842,5.3,0;2.7105,6.2848,0;3.2898,5.8793,0;-.5,3.0104,0;.5,3.0104,0;-1.2445,3.4729,0;-2.478,3.1781,0;

Duplicates CHEMBL5194460

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194460.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194460.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194460.sdf

Formula	C₂₈H₃₄INO₃
MW	559.49
InChIKey	OGAFVIMYBNRFKC-SREBMQDQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	33
Number_Rings	6
Number_Bonds	72
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	12
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	3.92
logP	4.645
PSA	58.56
MR	142.704
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-63.18091
PM7_Total_Energy_ev	-5192.91035
PM7_Electronic_Energy_ev	-53728.86586
PM7_Dipole_Debye	3.29242
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.173
PM7_LUMO_Energy_ev	-0.308
PM7_COSMO_Area_square_ang	447
PM7_COSMO_Volue_cubic_ang	582.39
PM7_Electron_Affinity_ev	0.308
PM7_Ionization_Energy_ev	9.173
PM7_Energy_Gap_ev	8.865
PM7_Global_Hardness_ev	4.4325
PM7_Global_Softness_ev	0.22560631697687536
PM7_Chemical_Potential_ev	-4.7405
PM7_Electronigativity_ev	4.7405
PM7_Back_Donation_Energy_ev	-1.108125
PM7_Electrophilicity_ev	2.534950958826847
OPENEYE_Name	(1~{S},3~{S},4~{R},5~{S},8~{R},9~{S},10~{R},11~{R},14~{S},16~{R},17~{R},18~{R})-5-benzyl-9-hydroxy-10-iodo-3,12,14-trimethyl-2-methylene-19-oxa-6-azapentacyclo[14.2.1.0^{4,8}.0^{8,18}.0^{11,17}]nonadec-12-en-7-one
SMILES	c1ccc(cc1)CC2C3C(C(=C)C4C5C3(C(=O)N2)C(C(C6C5C(O4)CC(C=C6C)C)I)O)C
Canonical_SMILES	C[C@H]1C[C@H]2O[C@H]3[C@@H]4[C@@H]2[C@H](C(=C1)C)[C@@H](I)[C@H]([C@@]14C(=O)N[C@H]([C@@H]1[C@@H](C3=C)C)Cc1ccccc1)O
InChI	1/C28H34INO3/c1-13-10-14(2)20-21-19(11-13)33-25-16(4)15(3)22-18(12-17-8-6-5-7-9-17)30-27(32)28(22,23(21)25)26(31)24(20)29/h5-10,13,15,18-26,31H,4,11-12H2,1-3H3,(H,30,32)/f/h30H
InChI_3D	1S/C28H34INO3/c1-13-10-14(2)20-21-19(11-13)33-25-16(4)15(3)22-18(12-17-8-6-5-7-9-17)30-27(32)28(22,23(21)25)26(31)24(20)29/h5-10,13,15,18-26,31H,4,11-12H2,1-3H3,(H,30,32)/t13-,15-,18+,19-,20+,21+,22+,23+,24-,25-,26-,28-/m1/s1
AuxInfo	1/1/N:26,25,27,11,1,2,3,4,5,7,12,28,13,8,15,9,6,23,20,14,17,18,19,22,16,21,10,24,33,29,32,30,31/E:(6,7)(8,9)/F:m/E:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOIHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;;;d9;;s7s12;s8;s9;s9;s14;s15;s16s17;s12s17;;s14s21;s18;s10s18s19s21;s8;s13;s15;s6s23;s10s23;d10;s16s20;s21;s22;s1;s2;s3;s4;s5;s7;s11;s11;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s32;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-3.6158,7.8095,0;-3.321,6.8539,0;1.0739,6.4885,0;-1.4013,4.8194,0;2.5895,7.3635,0;-2.0553,8.7104,0;-3.0525,8.6357,0;-2.3902,6.4885,0;1.0739,5.4885,0;.2079,6.9885,0;-1.5241,6.9885,0;.2079,4.9885,0;-.6581,6.4885,0;-1.3751,7.9774,0;-1.5241,4.9885,0;-2.3902,5.4885,0;0,4.0104,0;-.6581,5.4885,0;-4.6039,5.6636,0;-4.6815,9.275,0;2.7973,5.7924,0;0,3.0104,0;-.9945,3.9059,0;-2.3794,5.0273,0;-.3886,8.1412,0;-2.649,3.648,0;-3.375,5.6622,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4.1102,7.884,0;3.0225,7.1135,0;2.5895,7.8635,0;-1.6223,8.9604,0;-2.2026,9.1882,0;-2.978,9.1301,0;-2.4275,6.9871,0;1.2449,5.0187,0;.6124,7.2824,0;-1.5241,6.4885,0;.2079,5.4885,0;-.6581,6.9885,0;-1.8529,7.83,0;-1.2027,4.6055,0;-2.5612,5.0187,0;.4973,3.9581,0;-4.944,6.0301,0;-4.2638,5.2971,0;-4.9704,5.3235,0;-4.4988,9.7405,0;-5.1469,9.4577,0;-4.8642,8.8096,0;2.8842,5.3,0;2.7105,6.2848,0;3.2898,5.8793,0;-.5,3.0104,0;.5,3.0104,0;-1.2445,3.4729,0;-2.478,3.1781,0;
Duplicates	CHEMBL5194460
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194460.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194460.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194460.sdf