CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111209 (12184)

Formula C₂₉H₃₁N₃O₇

MW 533.58

InChIKey RPZGJBLNHITBDB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 39

Number_Rings 5

Number_Bonds 74

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 10

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 4.91

logP 3.5504

PSA 129.31

MR 144.868

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -188.01364

PM7_Total_Energy_ev -6604.72996

PM7_Electronic_Energy_ev -65329.16669

PM7_Dipole_Debye 7.54509

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.115

PM7_LUMO_Energy_ev -1.847

PM7_COSMO_Area_square_ang 501.9

PM7_COSMO_Volue_cubic_ang 620.76

PM7_Electron_Affinity_ev 1.847

PM7_Ionization_Energy_ev 9.115

PM7_Energy_Gap_ev 7.268

PM7_Global_Hardness_ev 3.634

PM7_Global_Softness_ev 0.275178866263071

PM7_Chemical_Potential_ev -5.481

PM7_Electronigativity_ev 5.481

PM7_Back_Donation_Energy_ev -0.9085

PM7_Electrophilicity_ev 4.133373830489818

OPENEYE_Name ~{tert}-butyl 2-[(~{E})-[(19~{S})-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.0^{2,11}.0^{4,9}.0^{15,20}]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]methyleneamino]oxy-2-methyl-propanoate

SMILES c1ccc2c(c1)c(c3c(n2)-c4cc5c(c(=O)n4C3)COC(=O)C5(CC)O)C=NOC(C(=O)OC(C)(C)C)(C)C

Canonical_SMILES CC[C@@]1(O)C(=O)OCc2c1cc1c3nc4ccccc4c(c3Cn1c2=O)/C=N/OC(C(=O)OC(C)(C)C)(C)C

InChI 1/C29H31N3O7/c1-7-29(36)20-12-22-23-18(14-32(22)24(33)19(20)15-37-26(29)35)17(16-10-8-9-11-21(16)31-23)13-30-39-28(5,6)25(34)38-27(2,3)4/h8-13,36H,7,14-15H2,1-6H3

InChI_3D 1S/C29H31N3O7/c1-7-29(36)20-12-22-23-18(14-32(22)24(33)19(20)15-37-26(29)35)17(16-10-8-9-11-21(16)31-23)13-30-39-28(5,6)25(34)38-27(2,3)4/h8-13,36H,7,14-15H2,1-6H3/b30-13+/t29-/m0/s1

AuxInfo 1/0/N:21,24,25,26,22,23,27,1,2,3,4,10,16,18,19,5,6,7,13,12,8,11,9,14,17,15,29,28,20,31,30,32,33,35,34,37,36,38,39/E:(2,3,4)(5,6)/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;s5;d6;d4s5;s7;;s9d10;s10;d12;s13;;s6;;s7;s13;s12s15;;;;;;;s20s21;s17s22s23;s24s25s26;s8d9;w16;s11s14s18;d14;d15;d17;s15s19;s20;s17s29;s28s31;s1;s2;s3;s4;s10;s16;s18;s18;s19;s19;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s37;/rC:;-.0014,-1.009,0;.8682,.5035,0;.8704,-1.5127,0;1.7408,.0045,0;2.6073,.5096,0;3.4805,.013,0;1.7418,-1.004,0;3.4827,-.9957,0;6.0929,-1.4884,0;5.223,-.9888,0;6.9611,-.9837,0;6.9564,.0252,0;6.0859,.5202,0;8.7062,-.9726,0;2.602,1.5096,0;5.1867,4.0234,0;4.3475,.5248,0;7.8213,.5337,0;7.8357,-1.4818,0;9.6155,-3.5782,0;4.8279,2.6555,0;3.8187,4.3821,0;6.908,6.0326,0;6.5493,4.6647,0;5.5401,6.3914,0;8.9683,-2.8159,0;4.3233,3.5188,0;6.0447,5.528,0;2.6142,-1.5052,0;3.4653,2.0142,0;5.222,.0166,0;6.0805,1.5202,0;9.576,-1.466,0;6.0553,3.528,0;8.6966,.0402,0;7.1974,-2.2516,0;5.1813,5.0234,0;3.46,3.0142,0;-.4331,.2499,0;-.4346,-1.2586,0;.8667,1.0035,0;.8715,-2.0127,0;6.0942,-1.9884,0;2.1676,1.7573,0;4.024,.906,0;4.6684,.9083,0;7.4966,.9139,0;8.1391,.9197,0;9.9966,-3.2546,0;9.2343,-3.9018,0;9.939,-3.9594,0;4.3963,2.4031,0;5.2596,2.9078,0;5.0802,2.2238,0;4.2504,4.6344,0;3.387,4.1298,0;3.5664,4.8138,0;6.6557,6.4643,0;7.1603,5.6009,0;7.3397,6.2849,0;6.981,4.917,0;6.1176,4.4124,0;6.8016,4.233,0;5.1084,6.139,0;5.9717,6.6437,0;5.2878,6.823,0;9.3494,-2.4923,0;8.5871,-3.1395,0;7.3711,-2.7204,0;

Duplicates CHEMBL111209

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111209.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111209.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111209.sdf

Formula	C₂₉H₃₁N₃O₇
MW	533.58
InChIKey	RPZGJBLNHITBDB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	39
Number_Rings	5
Number_Bonds	74
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	10
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	4.91
logP	3.5504
PSA	129.31
MR	144.868
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-188.01364
PM7_Total_Energy_ev	-6604.72996
PM7_Electronic_Energy_ev	-65329.16669
PM7_Dipole_Debye	7.54509
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.115
PM7_LUMO_Energy_ev	-1.847
PM7_COSMO_Area_square_ang	501.9
PM7_COSMO_Volue_cubic_ang	620.76
PM7_Electron_Affinity_ev	1.847
PM7_Ionization_Energy_ev	9.115
PM7_Energy_Gap_ev	7.268
PM7_Global_Hardness_ev	3.634
PM7_Global_Softness_ev	0.275178866263071
PM7_Chemical_Potential_ev	-5.481
PM7_Electronigativity_ev	5.481
PM7_Back_Donation_Energy_ev	-0.9085
PM7_Electrophilicity_ev	4.133373830489818
OPENEYE_Name	~{tert}-butyl 2-[(~{E})-[(19~{S})-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.0^{2,11}.0^{4,9}.0^{15,20}]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]methyleneamino]oxy-2-methyl-propanoate
SMILES	c1ccc2c(c1)c(c3c(n2)-c4cc5c(c(=O)n4C3)COC(=O)C5(CC)O)C=NOC(C(=O)OC(C)(C)C)(C)C
Canonical_SMILES	CC[C@@]1(O)C(=O)OCc2c1cc1c3nc4ccccc4c(c3Cn1c2=O)/C=N/OC(C(=O)OC(C)(C)C)(C)C
InChI	1/C29H31N3O7/c1-7-29(36)20-12-22-23-18(14-32(22)24(33)19(20)15-37-26(29)35)17(16-10-8-9-11-21(16)31-23)13-30-39-28(5,6)25(34)38-27(2,3)4/h8-13,36H,7,14-15H2,1-6H3
InChI_3D	1S/C29H31N3O7/c1-7-29(36)20-12-22-23-18(14-32(22)24(33)19(20)15-37-26(29)35)17(16-10-8-9-11-21(16)31-23)13-30-39-28(5,6)25(34)38-27(2,3)4/h8-13,36H,7,14-15H2,1-6H3/b30-13+/t29-/m0/s1
AuxInfo	1/0/N:21,24,25,26,22,23,27,1,2,3,4,10,16,18,19,5,6,7,13,12,8,11,9,14,17,15,29,28,20,31,30,32,33,35,34,37,36,38,39/E:(2,3,4)(5,6)/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;s5;d6;d4s5;s7;;s9d10;s10;d12;s13;;s6;;s7;s13;s12s15;;;;;;;s20s21;s17s22s23;s24s25s26;s8d9;w16;s11s14s18;d14;d15;d17;s15s19;s20;s17s29;s28s31;s1;s2;s3;s4;s10;s16;s18;s18;s19;s19;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s37;/rC:;-.0014,-1.009,0;.8682,.5035,0;.8704,-1.5127,0;1.7408,.0045,0;2.6073,.5096,0;3.4805,.013,0;1.7418,-1.004,0;3.4827,-.9957,0;6.0929,-1.4884,0;5.223,-.9888,0;6.9611,-.9837,0;6.9564,.0252,0;6.0859,.5202,0;8.7062,-.9726,0;2.602,1.5096,0;5.1867,4.0234,0;4.3475,.5248,0;7.8213,.5337,0;7.8357,-1.4818,0;9.6155,-3.5782,0;4.8279,2.6555,0;3.8187,4.3821,0;6.908,6.0326,0;6.5493,4.6647,0;5.5401,6.3914,0;8.9683,-2.8159,0;4.3233,3.5188,0;6.0447,5.528,0;2.6142,-1.5052,0;3.4653,2.0142,0;5.222,.0166,0;6.0805,1.5202,0;9.576,-1.466,0;6.0553,3.528,0;8.6966,.0402,0;7.1974,-2.2516,0;5.1813,5.0234,0;3.46,3.0142,0;-.4331,.2499,0;-.4346,-1.2586,0;.8667,1.0035,0;.8715,-2.0127,0;6.0942,-1.9884,0;2.1676,1.7573,0;4.024,.906,0;4.6684,.9083,0;7.4966,.9139,0;8.1391,.9197,0;9.9966,-3.2546,0;9.2343,-3.9018,0;9.939,-3.9594,0;4.3963,2.4031,0;5.2596,2.9078,0;5.0802,2.2238,0;4.2504,4.6344,0;3.387,4.1298,0;3.5664,4.8138,0;6.6557,6.4643,0;7.1603,5.6009,0;7.3397,6.2849,0;6.981,4.917,0;6.1176,4.4124,0;6.8016,4.233,0;5.1084,6.139,0;5.9717,6.6437,0;5.2878,6.823,0;9.3494,-2.4923,0;8.5871,-3.1395,0;7.3711,-2.7204,0;
Duplicates	CHEMBL111209
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111209.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111209.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111209.sdf