CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196001 (2538758)

Formula C₃₆H₃₄N₄O₁₀

MW 682.69

InChIKey OABBGAXHPVKNFT-GLAYEKRENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 84

Number_Heavy_Atoms 50

Number_Rings 6

Number_Bonds 89

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 14

HB_Donor 1

HB_Acceptor 8

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 14

Lipinski_Violations 2

XLogP3 0

XLogP -0.81

logP 0.95438

PSA 189.48

MR 179.394

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -225.13924

PM7_Total_Energy_ev -8574.42548

PM7_Electronic_Energy_ev -103118.69138

PM7_Dipole_Debye 5.29218

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.238

PM7_LUMO_Energy_ev -1.627

PM7_COSMO_Area_square_ang 529.59

PM7_COSMO_Volue_cubic_ang 794.67

PM7_Electron_Affinity_ev 1.627

PM7_Ionization_Energy_ev 9.238

PM7_Energy_Gap_ev 7.611

PM7_Global_Hardness_ev 3.8055

PM7_Global_Softness_ev 0.2627775587964788

PM7_Chemical_Potential_ev -5.4325

PM7_Electronigativity_ev 5.4325

PM7_Back_Donation_Energy_ev -0.951375

PM7_Electrophilicity_ev 3.877553048219682

OPENEYE_Name [(1~{R},2~{S},10~{R},11~{R},12~{R},13~{S},21~{S})-12-cyano-7,18-dimethoxy-6,17,21-trimethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.0^{2,11}.0^{4,9}.0^{15,20}]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl 3-benzamido-2-oxo-propanoate

SMILES C(#N)C1C2CC3=C(C(=O)C(=C(C3=O)C)OC)C(N2C)C4N1C(C5=C(C4)C(=O)C(=C(C5=O)OC)C)COC(=O)C(=O)CNC(=O)c6ccccc6

Canonical_SMILES N#C[C@H]1[C@@H]2CC3=C([C@@H](N2C)[C@H]2N1[C@@H](COC(=O)C(=O)CNC(=O)c1ccccc1)C1=C(C2)C(=O)C(=C(C1=O)OC)C)C(=O)C(=C(C3=O)C)OC

InChI 1/C36H34N4O10/c1-16-29(42)19-12-22-28-27-20(30(43)17(2)34(49-5)32(27)45)11-21(39(28)3)23(13-37)40(22)24(26(19)31(44)33(16)48-4)15-50-36(47)25(41)14-38-35(46)18-9-7-6-8-10-18/h6-10,21-24,28H,11-12,14-15H2,1-5H3,(H,38,46)/f/h38H

InChI_3D 1S/C36H34N4O10/c1-16-29(42)19-12-22-28-27-20(30(43)17(2)34(49-5)32(27)45)11-21(39(28)3)23(13-37)40(22)24(26(19)31(44)33(16)48-4)15-50-36(47)25(41)14-38-35(46)18-9-7-6-8-10-18/h6-10,21-24,28H,11-12,14-15H2,1-5H3,(H,38,46)/t21-,22-,23-,24-,28-/m0/s1

AuxInfo 1/1/N:31,30,32,34,33,2,3,4,5,6,23,24,1,35,36,13,12,7,9,8,28,29,25,27,21,11,10,26,17,16,19,18,15,14,20,22,37,40,39,38,46,42,41,44,43,45,47,49,48,50/E:(7,8)(9,10)/F:m/E:m/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;s3;d4;d5s6;;;d8;d9;;;d12;d13;s8s12;s9s13;s10s14;s11s15;s7;;s21;s8;s9;s1;s10;s11;s23s25;s24s26;s12;s13;;;;s21;s27;t1;s25s27s29;s26s28s32;s20s35;d16;d17;d18;d19;d20;d21;d22;s14s33;s15s34;s22s36;s2;s3;s4;s5;s6;s23;s23;s24;s24;s25;s26;s27;s28;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s36;s36;s40;/rC:6.523,11.5878,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;3.5294,11.8142,0;2.5981,8.2425,0;3.1873,10.8745,0;2.0981,7.3764,0;1.9018,12.4066,0;4.0981,7.3764,0;1.5597,11.4669,0;5.0981,7.3764,0;2.8866,12.5803,0;3.5981,8.2425,0;2.2025,10.7009,0;5.5981,6.5104,0;0,3.0104,0;-.866,5.5104,0;0,6.0104,0;4.5142,11.9879,0;2.0981,9.1085,0;6.023,10.7218,0;3.8301,10.1085,0;2.5981,6.5104,0;5.157,11.2218,0;2.9641,9.6085,0;1.259,13.1727,0;3.5981,6.5104,0;5.4577,9.5161,0;.2329,10.3536,0;6.5981,8.2425,0;-.866,4.5104,0;1.7321,6.0104,0;7.023,12.4539,0;6.889,10.2218,0;4.8149,10.2821,0;-.866,3.5104,0;3.2286,13.52,0;4.0981,9.1085,0;1.8605,9.7612,0;5.0981,5.6444,0;.866,3.5104,0;-1.7321,6.0104,0;0,7.0104,0;.5749,11.2933,0;5.5981,8.2425,0;.866,5.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.9472,12.2379,0;4.3432,12.4577,0;1.8481,9.5415,0;1.6651,8.8585,0;5.773,10.2888,0;4.0011,9.6386,0;2.8481,6.0774,0;5.4783,11.6048,0;3.2141,9.1755,0;1.642,13.494,0;.876,12.8513,0;.9376,13.5557,0;4.0311,6.2604,0;3.1651,6.7604,0;3.3481,6.0774,0;5.0747,9.1947,0;5.8407,9.8375,0;5.7791,9.1331,0;-.2369,10.5246,0;.7028,10.1826,0;.0619,9.8837,0;6.5981,7.7425,0;6.5981,8.7425,0;7.0981,8.2425,0;-.366,4.5104,0;-1.366,4.5104,0;1.4821,6.4434,0;1.9821,5.5774,0;-1.299,3.2604,0;

Duplicates CHEMBL5196001

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196001.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196001.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196001.sdf

Formula	C₃₆H₃₄N₄O₁₀
MW	682.69
InChIKey	OABBGAXHPVKNFT-GLAYEKRENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	84
Number_Heavy_Atoms	50
Number_Rings	6
Number_Bonds	89
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	14
HB_Donor	1
HB_Acceptor	8
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	14
Lipinski_Violations	2
XLogP3	0
XLogP	-0.81
logP	0.95438
PSA	189.48
MR	179.394
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-225.13924
PM7_Total_Energy_ev	-8574.42548
PM7_Electronic_Energy_ev	-103118.69138
PM7_Dipole_Debye	5.29218
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.238
PM7_LUMO_Energy_ev	-1.627
PM7_COSMO_Area_square_ang	529.59
PM7_COSMO_Volue_cubic_ang	794.67
PM7_Electron_Affinity_ev	1.627
PM7_Ionization_Energy_ev	9.238
PM7_Energy_Gap_ev	7.611
PM7_Global_Hardness_ev	3.8055
PM7_Global_Softness_ev	0.2627775587964788
PM7_Chemical_Potential_ev	-5.4325
PM7_Electronigativity_ev	5.4325
PM7_Back_Donation_Energy_ev	-0.951375
PM7_Electrophilicity_ev	3.877553048219682
OPENEYE_Name	[(1~{R},2~{S},10~{R},11~{R},12~{R},13~{S},21~{S})-12-cyano-7,18-dimethoxy-6,17,21-trimethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.0^{2,11}.0^{4,9}.0^{15,20}]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl 3-benzamido-2-oxo-propanoate
SMILES	C(#N)C1C2CC3=C(C(=O)C(=C(C3=O)C)OC)C(N2C)C4N1C(C5=C(C4)C(=O)C(=C(C5=O)OC)C)COC(=O)C(=O)CNC(=O)c6ccccc6
Canonical_SMILES	N#C[C@H]1[C@@H]2CC3=C([C@@H](N2C)[C@H]2N1[C@@H](COC(=O)C(=O)CNC(=O)c1ccccc1)C1=C(C2)C(=O)C(=C(C1=O)OC)C)C(=O)C(=C(C3=O)C)OC
InChI	1/C36H34N4O10/c1-16-29(42)19-12-22-28-27-20(30(43)17(2)34(49-5)32(27)45)11-21(39(28)3)23(13-37)40(22)24(26(19)31(44)33(16)48-4)15-50-36(47)25(41)14-38-35(46)18-9-7-6-8-10-18/h6-10,21-24,28H,11-12,14-15H2,1-5H3,(H,38,46)/f/h38H
InChI_3D	1S/C36H34N4O10/c1-16-29(42)19-12-22-28-27-20(30(43)17(2)34(49-5)32(27)45)11-21(39(28)3)23(13-37)40(22)24(26(19)31(44)33(16)48-4)15-50-36(47)25(41)14-38-35(46)18-9-7-6-8-10-18/h6-10,21-24,28H,11-12,14-15H2,1-5H3,(H,38,46)/t21-,22-,23-,24-,28-/m0/s1
AuxInfo	1/1/N:31,30,32,34,33,2,3,4,5,6,23,24,1,35,36,13,12,7,9,8,28,29,25,27,21,11,10,26,17,16,19,18,15,14,20,22,37,40,39,38,46,42,41,44,43,45,47,49,48,50/E:(7,8)(9,10)/F:m/E:m/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;s3;d4;d5s6;;;d8;d9;;;d12;d13;s8s12;s9s13;s10s14;s11s15;s7;;s21;s8;s9;s1;s10;s11;s23s25;s24s26;s12;s13;;;;s21;s27;t1;s25s27s29;s26s28s32;s20s35;d16;d17;d18;d19;d20;d21;d22;s14s33;s15s34;s22s36;s2;s3;s4;s5;s6;s23;s23;s24;s24;s25;s26;s27;s28;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s36;s36;s40;/rC:6.523,11.5878,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;3.5294,11.8142,0;2.5981,8.2425,0;3.1873,10.8745,0;2.0981,7.3764,0;1.9018,12.4066,0;4.0981,7.3764,0;1.5597,11.4669,0;5.0981,7.3764,0;2.8866,12.5803,0;3.5981,8.2425,0;2.2025,10.7009,0;5.5981,6.5104,0;0,3.0104,0;-.866,5.5104,0;0,6.0104,0;4.5142,11.9879,0;2.0981,9.1085,0;6.023,10.7218,0;3.8301,10.1085,0;2.5981,6.5104,0;5.157,11.2218,0;2.9641,9.6085,0;1.259,13.1727,0;3.5981,6.5104,0;5.4577,9.5161,0;.2329,10.3536,0;6.5981,8.2425,0;-.866,4.5104,0;1.7321,6.0104,0;7.023,12.4539,0;6.889,10.2218,0;4.8149,10.2821,0;-.866,3.5104,0;3.2286,13.52,0;4.0981,9.1085,0;1.8605,9.7612,0;5.0981,5.6444,0;.866,3.5104,0;-1.7321,6.0104,0;0,7.0104,0;.5749,11.2933,0;5.5981,8.2425,0;.866,5.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.9472,12.2379,0;4.3432,12.4577,0;1.8481,9.5415,0;1.6651,8.8585,0;5.773,10.2888,0;4.0011,9.6386,0;2.8481,6.0774,0;5.4783,11.6048,0;3.2141,9.1755,0;1.642,13.494,0;.876,12.8513,0;.9376,13.5557,0;4.0311,6.2604,0;3.1651,6.7604,0;3.3481,6.0774,0;5.0747,9.1947,0;5.8407,9.8375,0;5.7791,9.1331,0;-.2369,10.5246,0;.7028,10.1826,0;.0619,9.8837,0;6.5981,7.7425,0;6.5981,8.7425,0;7.0981,8.2425,0;-.366,4.5104,0;-1.366,4.5104,0;1.4821,6.4434,0;1.9821,5.5774,0;-1.299,3.2604,0;
Duplicates	CHEMBL5196001
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196001.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196001.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196001.sdf