CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109233 (9908)

Formula C₂₃H₁₉N₃O₇

MW 449.42

InChIKey UTZXONIDEFUYIX-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 56

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 10

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 1.93

logP 1.5147

PSA 140.31

MR 116.437

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -147.76385

PM7_Total_Energy_ev -5704.70162

PM7_Electronic_Energy_ev -47211.56445

PM7_Dipole_Debye 6.61874

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.256

PM7_LUMO_Energy_ev -2.072

PM7_COSMO_Area_square_ang 427.08

PM7_COSMO_Volue_cubic_ang 485.92

PM7_Electron_Affinity_ev 2.072

PM7_Ionization_Energy_ev 9.256

PM7_Energy_Gap_ev 7.184

PM7_Global_Hardness_ev 3.592

PM7_Global_Softness_ev 0.27839643652561247

PM7_Chemical_Potential_ev -5.664

PM7_Electronigativity_ev 5.664

PM7_Back_Donation_Energy_ev -0.898

PM7_Electrophilicity_ev 4.465603563474388

OPENEYE_Name 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]oxyacetic acid

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

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

InChI 1/C23H19N3O7/c1-2-23(31)16-7-18-20-14(9-26(18)21(29)15(16)10-32-22(23)30)13(8-24-33-11-19(27)28)12-5-3-4-6-17(12)25-20/h3-8,31H,2,9-11H2,1H3,(H,27,28)/f/h27H

InChI_3D 1S/C23H19N3O7/c1-2-23(31)16-7-18-20-14(9-26(18)21(29)15(16)10-32-22(23)30)13(8-24-33-11-19(27)28)12-5-3-4-6-17(12)25-20/h3-8,31H,2,9-11H2,1H3,(H,27,28)/b24-8+/t23-/m0/s1

AuxInfo 1/1/N:21,23,1,2,3,4,10,16,18,19,22,5,6,7,13,12,8,11,17,9,14,15,20,25,24,26,29,31,27,28,32,30,33/E:(27,28)/F:21,23,1,2,3,4,10,16,18,19,22,5,6,7,13,12,8,11,17,9,14,15,20,25,24,26,31,29,27,28,32,30,33/rA:52cCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;s5;d6;d4s5;s7;;s9d10;s10;d12;s13;;s6;;s7;s13;s12s15;;s17;s20s21;s8d9;w16;s11s14s18;d14;d15;d17;s15s19;s17;s20;s22s25;s1;s2;s3;s4;s10;s16;s18;s18;s19;s19;s21;s21;s21;s22;s22;s23;s23;s31;s32;/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;-.0094,3.9957,0;4.3475,.5248,0;7.8213,.5337,0;7.8357,-1.4818,0;9.6155,-3.5782,0;.8593,3.5003,0;8.9683,-2.8159,0;2.6142,-1.5052,0;1.7333,2.005,0;5.222,.0166,0;6.0805,1.5202,0;9.576,-1.466,0;-.0147,4.9957,0;8.6966,.0402,0;-.8728,3.4911,0;7.1974,-2.2516,0;1.728,3.0049,0;-.4331,.2499,0;-.4346,-1.2586,0;.8667,1.0035,0;.8715,-2.0127,0;6.0942,-1.9884,0;3.0336,1.7619,0;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;1.107,3.9347,0;.6116,3.066,0;9.3494,-2.4923,0;8.5871,-3.1395,0;-1.3071,3.7388,0;7.3711,-2.7204,0;

Duplicates CHEMBL109233

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109233.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109233.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109233.sdf

Formula	C₂₃H₁₉N₃O₇
MW	449.42
InChIKey	UTZXONIDEFUYIX-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	56
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	10
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	1.93
logP	1.5147
PSA	140.31
MR	116.437
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-147.76385
PM7_Total_Energy_ev	-5704.70162
PM7_Electronic_Energy_ev	-47211.56445
PM7_Dipole_Debye	6.61874
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.256
PM7_LUMO_Energy_ev	-2.072
PM7_COSMO_Area_square_ang	427.08
PM7_COSMO_Volue_cubic_ang	485.92
PM7_Electron_Affinity_ev	2.072
PM7_Ionization_Energy_ev	9.256
PM7_Energy_Gap_ev	7.184
PM7_Global_Hardness_ev	3.592
PM7_Global_Softness_ev	0.27839643652561247
PM7_Chemical_Potential_ev	-5.664
PM7_Electronigativity_ev	5.664
PM7_Back_Donation_Energy_ev	-0.898
PM7_Electrophilicity_ev	4.465603563474388
OPENEYE_Name	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]oxyacetic acid
SMILES	c1ccc2c(c1)c(c3c(n2)-c4cc5c(c(=O)n4C3)COC(=O)C5(CC)O)C=NOCC(=O)O
Canonical_SMILES	CC[C@@]1(O)C(=O)OCc2c1cc1c3nc4ccccc4c(c3Cn1c2=O)/C=N/OCC(=O)O
InChI	1/C23H19N3O7/c1-2-23(31)16-7-18-20-14(9-26(18)21(29)15(16)10-32-22(23)30)13(8-24-33-11-19(27)28)12-5-3-4-6-17(12)25-20/h3-8,31H,2,9-11H2,1H3,(H,27,28)/f/h27H
InChI_3D	1S/C23H19N3O7/c1-2-23(31)16-7-18-20-14(9-26(18)21(29)15(16)10-32-22(23)30)13(8-24-33-11-19(27)28)12-5-3-4-6-17(12)25-20/h3-8,31H,2,9-11H2,1H3,(H,27,28)/b24-8+/t23-/m0/s1
AuxInfo	1/1/N:21,23,1,2,3,4,10,16,18,19,22,5,6,7,13,12,8,11,17,9,14,15,20,25,24,26,29,31,27,28,32,30,33/E:(27,28)/F:21,23,1,2,3,4,10,16,18,19,22,5,6,7,13,12,8,11,17,9,14,15,20,25,24,26,31,29,27,28,32,30,33/rA:52cCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;s5;d6;d4s5;s7;;s9d10;s10;d12;s13;;s6;;s7;s13;s12s15;;s17;s20s21;s8d9;w16;s11s14s18;d14;d15;d17;s15s19;s17;s20;s22s25;s1;s2;s3;s4;s10;s16;s18;s18;s19;s19;s21;s21;s21;s22;s22;s23;s23;s31;s32;/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;-.0094,3.9957,0;4.3475,.5248,0;7.8213,.5337,0;7.8357,-1.4818,0;9.6155,-3.5782,0;.8593,3.5003,0;8.9683,-2.8159,0;2.6142,-1.5052,0;1.7333,2.005,0;5.222,.0166,0;6.0805,1.5202,0;9.576,-1.466,0;-.0147,4.9957,0;8.6966,.0402,0;-.8728,3.4911,0;7.1974,-2.2516,0;1.728,3.0049,0;-.4331,.2499,0;-.4346,-1.2586,0;.8667,1.0035,0;.8715,-2.0127,0;6.0942,-1.9884,0;3.0336,1.7619,0;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;1.107,3.9347,0;.6116,3.066,0;9.3494,-2.4923,0;8.5871,-3.1395,0;-1.3071,3.7388,0;7.3711,-2.7204,0;
Duplicates	CHEMBL109233
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109233.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109233.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109233.sdf