CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111767 (12850)

Formula C₂₈H₂₃N₃O₅

MW 481.51

InChIKey XOUKCBASQKGKGX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 36

Number_Rings 6

Number_Bonds 64

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 8

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 4.56

logP 3.6303

PSA 103.01

MR 134.345

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -40.06705

PM7_Total_Energy_ev -5781.76256

PM7_Electronic_Energy_ev -51287.13794

PM7_Dipole_Debye 8.46453

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.145

PM7_LUMO_Energy_ev -1.91

PM7_COSMO_Area_square_ang 474.04

PM7_COSMO_Volue_cubic_ang 543.71

PM7_Electron_Affinity_ev 1.91

PM7_Ionization_Energy_ev 9.145

PM7_Energy_Gap_ev 7.235

PM7_Global_Hardness_ev 3.6175

PM7_Global_Softness_ev 0.27643400138217

PM7_Chemical_Potential_ev -5.5275

PM7_Electronigativity_ev 5.5275

PM7_Back_Donation_Energy_ev -0.904375

PM7_Electrophilicity_ev 4.222979440221147

OPENEYE_Name (19~{S})-10-[(~{E})-benzyloxyiminomethyl]-19-ethyl-19-hydroxy-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)-heptaene-14,18-dione

SMILES c1ccc(cc1)CON=Cc2c3ccccc3nc-4c2Cn5c4cc6c(c5=O)COC(=O)C6(CC)O

Canonical_SMILES CC[C@@]1(O)C(=O)OCc2c1cc1c3nc4ccccc4c(c3Cn1c2=O)/C=N/OCc1ccccc1

InChI 1/C28H23N3O5/c1-2-28(34)22-12-24-25-20(14-31(24)26(32)21(22)16-35-27(28)33)19(18-10-6-7-11-23(18)30-25)13-29-36-15-17-8-4-3-5-9-17/h3-13,34H,2,14-16H2,1H3

InChI_3D 1S/C28H23N3O5/c1-2-28(34)22-12-24-25-20(14-31(24)26(32)21(22)16-35-27(28)33)19(18-10-6-7-11-23(18)30-25)13-29-36-15-17-8-4-3-5-9-17/h3-13,34H,2,14-16H2,1H3/b29-13+/t28-/m0/s1

AuxInfo 1/0/N:26,28,1,3,4,2,5,7,8,6,9,16,22,23,27,24,13,10,11,12,19,18,14,17,15,20,21,25,30,29,31,32,33,35,34,36/E:(4,5)(8,9)/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;s10;d11;d7s8;d9s10;s12;;s15d16;s16;d18;s19;;s11;s12;s19;s18s21;;s13;s25s26;s14d15;w22;s17s20s23;d20;d21;s21s24;s25;s27s30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s22;s23;s23;s24;s24;s26;s26;s26;s27;s27;s28;s28;s35;/rC:-1.7558,4.9916,0;;-.8939,5.4987,0;-1.7534,3.9916,0;-.0014,-1.009,0;.8682,.5035,0;-.0207,5.0008,0;-.8802,3.4936,0;.8704,-1.5127,0;1.7408,.0045,0;2.6073,.5096,0;3.4805,.013,0;-.0094,3.9957,0;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;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;8.6966,.0402,0;7.1974,-2.2516,0;1.728,3.0049,0;-2.1901,5.2393,0;-.4331,.2499,0;-.8973,5.9987,0;-2.1854,3.7399,0;-.4346,-1.2586,0;.8667,1.0035,0;.4102,5.2544,0;-.879,2.9936,0;.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;7.3711,-2.7204,0;

Duplicates CHEMBL111767

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111767.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111767.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111767.sdf

Formula	C₂₈H₂₃N₃O₅
MW	481.51
InChIKey	XOUKCBASQKGKGX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	36
Number_Rings	6
Number_Bonds	64
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	8
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	4.56
logP	3.6303
PSA	103.01
MR	134.345
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-40.06705
PM7_Total_Energy_ev	-5781.76256
PM7_Electronic_Energy_ev	-51287.13794
PM7_Dipole_Debye	8.46453
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.145
PM7_LUMO_Energy_ev	-1.91
PM7_COSMO_Area_square_ang	474.04
PM7_COSMO_Volue_cubic_ang	543.71
PM7_Electron_Affinity_ev	1.91
PM7_Ionization_Energy_ev	9.145
PM7_Energy_Gap_ev	7.235
PM7_Global_Hardness_ev	3.6175
PM7_Global_Softness_ev	0.27643400138217
PM7_Chemical_Potential_ev	-5.5275
PM7_Electronigativity_ev	5.5275
PM7_Back_Donation_Energy_ev	-0.904375
PM7_Electrophilicity_ev	4.222979440221147
OPENEYE_Name	(19~{S})-10-[(~{E})-benzyloxyiminomethyl]-19-ethyl-19-hydroxy-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)-heptaene-14,18-dione
SMILES	c1ccc(cc1)CON=Cc2c3ccccc3nc-4c2Cn5c4cc6c(c5=O)COC(=O)C6(CC)O
Canonical_SMILES	CC[C@@]1(O)C(=O)OCc2c1cc1c3nc4ccccc4c(c3Cn1c2=O)/C=N/OCc1ccccc1
InChI	1/C28H23N3O5/c1-2-28(34)22-12-24-25-20(14-31(24)26(32)21(22)16-35-27(28)33)19(18-10-6-7-11-23(18)30-25)13-29-36-15-17-8-4-3-5-9-17/h3-13,34H,2,14-16H2,1H3
InChI_3D	1S/C28H23N3O5/c1-2-28(34)22-12-24-25-20(14-31(24)26(32)21(22)16-35-27(28)33)19(18-10-6-7-11-23(18)30-25)13-29-36-15-17-8-4-3-5-9-17/h3-13,34H,2,14-16H2,1H3/b29-13+/t28-/m0/s1
AuxInfo	1/0/N:26,28,1,3,4,2,5,7,8,6,9,16,22,23,27,24,13,10,11,12,19,18,14,17,15,20,21,25,30,29,31,32,33,35,34,36/E:(4,5)(8,9)/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;s10;d11;d7s8;d9s10;s12;;s15d16;s16;d18;s19;;s11;s12;s19;s18s21;;s13;s25s26;s14d15;w22;s17s20s23;d20;d21;s21s24;s25;s27s30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s22;s23;s23;s24;s24;s26;s26;s26;s27;s27;s28;s28;s35;/rC:-1.7558,4.9916,0;;-.8939,5.4987,0;-1.7534,3.9916,0;-.0014,-1.009,0;.8682,.5035,0;-.0207,5.0008,0;-.8802,3.4936,0;.8704,-1.5127,0;1.7408,.0045,0;2.6073,.5096,0;3.4805,.013,0;-.0094,3.9957,0;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;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;8.6966,.0402,0;7.1974,-2.2516,0;1.728,3.0049,0;-2.1901,5.2393,0;-.4331,.2499,0;-.8973,5.9987,0;-2.1854,3.7399,0;-.4346,-1.2586,0;.8667,1.0035,0;.4102,5.2544,0;-.879,2.9936,0;.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;7.3711,-2.7204,0;
Duplicates	CHEMBL111767
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111767.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111767.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111767.sdf