CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112308 (13477)

Formula C₂₈H₂₄N₄O₅

MW 496.52

InChIKey DTKQQDFZIKLHQS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 37

Number_Rings 6

Number_Bonds 66

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 9

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 3.79

logP 3.7937

PSA 129.03

MR 138.749

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -41.65169

PM7_Total_Energy_ev -5981.71853

PM7_Electronic_Energy_ev -53458.50779

PM7_Dipole_Debye 9.90081

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.645

PM7_LUMO_Energy_ev -1.85

PM7_COSMO_Area_square_ang 487.76

PM7_COSMO_Volue_cubic_ang 557.01

PM7_Electron_Affinity_ev 1.85

PM7_Ionization_Energy_ev 8.645

PM7_Energy_Gap_ev 6.795

PM7_Global_Hardness_ev 3.3975

PM7_Global_Softness_ev 0.29433406916850624

PM7_Chemical_Potential_ev -5.2475

PM7_Electronigativity_ev 5.2475

PM7_Back_Donation_Energy_ev -0.849375

PM7_Electrophilicity_ev 4.0524291758646065

OPENEYE_Name (19~{S})-10-[(~{E})-(4-aminophenyl)methoxyiminomethyl]-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 c1ccc2c(c1)c(c3c(n2)-c4cc5c(c(=O)n4C3)COC(=O)C5(CC)O)C=NOCc6ccc(cc6)N

Canonical_SMILES CC[C@@]1(O)C(=O)OCc2c1cc1c3nc4ccccc4c(c3Cn1c2=O)/C=N/OCc1ccc(cc1)N

InChI 1/C28H24N4O5/c1-2-28(35)22-11-24-25-20(13-32(24)26(33)21(22)15-36-27(28)34)19(18-5-3-4-6-23(18)31-25)12-30-37-14-16-7-9-17(29)10-8-16/h3-12,35H,2,13-15,29H2,1H3

InChI_3D 1S/C28H24N4O5/c1-2-28(35)22-11-24-25-20(13-32(24)26(33)21(22)15-36-27(28)34)19(18-5-3-4-6-23(18)31-25)12-30-37-14-16-7-9-17(29)10-8-16/h3-12,35H,2,13-15,29H2,1H3/b30-12+/t28-/m0/s1

AuxInfo 1/0/N:26,28,1,2,3,6,4,5,7,8,16,22,23,27,24,12,14,9,10,11,19,18,13,17,15,20,21,25,32,30,29,31,33,34,36,35,37/E:(7,8)(9,10)/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;d3;s9;d10;s4d5;d6s9;s7d8;s11;;s15d16;s16;d18;s19;;s10;s11;s19;s18s21;;s12;s25s26;s13d15;w22;s17s20s23;s14;d20;d21;s21s24;s25;s27s30;s1;s2;s3;s4;s5;s6;s7;s8;s16;s22;s23;s23;s24;s24;s26;s26;s26;s27;s27;s28;s28;s32;s32;s36;/rC:;-.0014,-1.009,0;.8682,.5035,0;-.8713,3.4886,0;-.0118,4.9957,0;.8704,-1.5127,0;-1.7445,3.9865,0;-.885,5.4937,0;1.7408,.0045,0;2.6073,.5096,0;3.4805,.013,0;-.0094,3.9957,0;1.7418,-1.004,0;-1.7558,4.9916,0;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;-2.6245,5.487,0;6.0805,1.5202,0;9.576,-1.466,0;8.6966,.0402,0;7.1974,-2.2516,0;1.728,3.0049,0;-.4331,.2499,0;-.4346,-1.2586,0;.8667,1.0035,0;-.8679,2.9886,0;.4202,5.2474,0;.8715,-2.0127,0;-2.1754,3.7329,0;-.8862,5.9937,0;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;-3.0562,5.2347,0;-2.6272,5.987,0;7.3711,-2.7204,0;

Duplicates CHEMBL112308

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112308.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112308.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112308.sdf

Formula	C₂₈H₂₄N₄O₅
MW	496.52
InChIKey	DTKQQDFZIKLHQS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	37
Number_Rings	6
Number_Bonds	66
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	9
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	3.79
logP	3.7937
PSA	129.03
MR	138.749
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-41.65169
PM7_Total_Energy_ev	-5981.71853
PM7_Electronic_Energy_ev	-53458.50779
PM7_Dipole_Debye	9.90081
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.645
PM7_LUMO_Energy_ev	-1.85
PM7_COSMO_Area_square_ang	487.76
PM7_COSMO_Volue_cubic_ang	557.01
PM7_Electron_Affinity_ev	1.85
PM7_Ionization_Energy_ev	8.645
PM7_Energy_Gap_ev	6.795
PM7_Global_Hardness_ev	3.3975
PM7_Global_Softness_ev	0.29433406916850624
PM7_Chemical_Potential_ev	-5.2475
PM7_Electronigativity_ev	5.2475
PM7_Back_Donation_Energy_ev	-0.849375
PM7_Electrophilicity_ev	4.0524291758646065
OPENEYE_Name	(19~{S})-10-[(~{E})-(4-aminophenyl)methoxyiminomethyl]-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	c1ccc2c(c1)c(c3c(n2)-c4cc5c(c(=O)n4C3)COC(=O)C5(CC)O)C=NOCc6ccc(cc6)N
Canonical_SMILES	CC[C@@]1(O)C(=O)OCc2c1cc1c3nc4ccccc4c(c3Cn1c2=O)/C=N/OCc1ccc(cc1)N
InChI	1/C28H24N4O5/c1-2-28(35)22-11-24-25-20(13-32(24)26(33)21(22)15-36-27(28)34)19(18-5-3-4-6-23(18)31-25)12-30-37-14-16-7-9-17(29)10-8-16/h3-12,35H,2,13-15,29H2,1H3
InChI_3D	1S/C28H24N4O5/c1-2-28(35)22-11-24-25-20(13-32(24)26(33)21(22)15-36-27(28)34)19(18-5-3-4-6-23(18)31-25)12-30-37-14-16-7-9-17(29)10-8-16/h3-12,35H,2,13-15,29H2,1H3/b30-12+/t28-/m0/s1
AuxInfo	1/0/N:26,28,1,2,3,6,4,5,7,8,16,22,23,27,24,12,14,9,10,11,19,18,13,17,15,20,21,25,32,30,29,31,33,34,36,35,37/E:(7,8)(9,10)/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;d3;s9;d10;s4d5;d6s9;s7d8;s11;;s15d16;s16;d18;s19;;s10;s11;s19;s18s21;;s12;s25s26;s13d15;w22;s17s20s23;s14;d20;d21;s21s24;s25;s27s30;s1;s2;s3;s4;s5;s6;s7;s8;s16;s22;s23;s23;s24;s24;s26;s26;s26;s27;s27;s28;s28;s32;s32;s36;/rC:;-.0014,-1.009,0;.8682,.5035,0;-.8713,3.4886,0;-.0118,4.9957,0;.8704,-1.5127,0;-1.7445,3.9865,0;-.885,5.4937,0;1.7408,.0045,0;2.6073,.5096,0;3.4805,.013,0;-.0094,3.9957,0;1.7418,-1.004,0;-1.7558,4.9916,0;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;-2.6245,5.487,0;6.0805,1.5202,0;9.576,-1.466,0;8.6966,.0402,0;7.1974,-2.2516,0;1.728,3.0049,0;-.4331,.2499,0;-.4346,-1.2586,0;.8667,1.0035,0;-.8679,2.9886,0;.4202,5.2474,0;.8715,-2.0127,0;-2.1754,3.7329,0;-.8862,5.9937,0;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;-3.0562,5.2347,0;-2.6272,5.987,0;7.3711,-2.7204,0;
Duplicates	CHEMBL112308
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112308.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112308.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112308.sdf