CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111012 (11935)

Formula C₂₂H₁₉N₃O₅

MW 405.41

InChIKey KEFHGOLUNFTHHR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 53

Rotat_Bonds 4

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 2.87

logP 2.0599

PSA 103.01

MR 109.858

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -66.78054

PM7_Total_Energy_ev -4991.09002

PM7_Electronic_Energy_ev -41216.05547

PM7_Dipole_Debye 8.1511

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.148

PM7_LUMO_Energy_ev -1.92

PM7_COSMO_Area_square_ang 391.26

PM7_COSMO_Volue_cubic_ang 448.26

PM7_Electron_Affinity_ev 1.92

PM7_Ionization_Energy_ev 9.148

PM7_Energy_Gap_ev 7.228

PM7_Global_Hardness_ev 3.614

PM7_Global_Softness_ev 0.27670171555063644

PM7_Chemical_Potential_ev -5.534

PM7_Electronigativity_ev 5.534

PM7_Back_Donation_Energy_ev -0.9035

PM7_Electrophilicity_ev 4.237016602102933

OPENEYE_Name (19~{S})-19-ethyl-19-hydroxy-10-[(~{E})-methoxyiminomethyl]-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=NOC

Canonical_SMILES CO/N=C/c1c2Cn3c(c2nc2c1cccc2)cc1c(c3=O)COC(=O)[C@]1(O)CC

InChI 1/C22H19N3O5/c1-3-22(28)16-8-18-19-14(10-25(18)20(26)15(16)11-30-21(22)27)13(9-23-29-2)12-6-4-5-7-17(12)24-19/h4-9,28H,3,10-11H2,1-2H3

InChI_3D 1S/C22H19N3O5/c1-3-22(28)16-8-18-19-14(10-25(18)20(26)15(16)11-30-21(22)27)13(9-23-29-2)12-6-4-5-7-17(12)24-19/h4-9,28H,3,10-11H2,1-2H3/b23-9+/t22-/m0/s1

AuxInfo 1/0/N:20,21,22,1,2,3,4,10,16,17,18,5,6,7,13,12,8,11,9,14,15,19,24,23,25,26,27,29,30,28/rA:49cCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;s5;d6;d4s5;s7;;s9d10;s10;d12;s13;;s6;s7;s13;s12s15;;;s19s20;s8d9;w16;s11s14s17;d14;d15;s15s18;s19;s21s24;s1;s2;s3;s4;s10;s16;s17;s17;s18;s18;s20;s20;s20;s21;s21;s21;s22;s22;s29;/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;4.3475,.5248,0;7.8213,.5337,0;7.8357,-1.4818,0;9.6155,-3.5782,0;4.3233,3.5188,0;8.9683,-2.8159,0;2.6142,-1.5052,0;3.4653,2.0142,0;5.222,.0166,0;6.0805,1.5202,0;9.576,-1.466,0;8.6966,.0402,0;7.1974,-2.2516,0;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;4.5756,3.0871,0;4.071,3.9505,0;4.755,3.7711,0;9.3494,-2.4923,0;8.5871,-3.1395,0;7.3711,-2.7204,0;

Duplicates CHEMBL111012

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111012.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111012.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111012.sdf

Formula	C₂₂H₁₉N₃O₅
MW	405.41
InChIKey	KEFHGOLUNFTHHR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	53
Rotat_Bonds	4
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	2.87
logP	2.0599
PSA	103.01
MR	109.858
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-66.78054
PM7_Total_Energy_ev	-4991.09002
PM7_Electronic_Energy_ev	-41216.05547
PM7_Dipole_Debye	8.1511
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.148
PM7_LUMO_Energy_ev	-1.92
PM7_COSMO_Area_square_ang	391.26
PM7_COSMO_Volue_cubic_ang	448.26
PM7_Electron_Affinity_ev	1.92
PM7_Ionization_Energy_ev	9.148
PM7_Energy_Gap_ev	7.228
PM7_Global_Hardness_ev	3.614
PM7_Global_Softness_ev	0.27670171555063644
PM7_Chemical_Potential_ev	-5.534
PM7_Electronigativity_ev	5.534
PM7_Back_Donation_Energy_ev	-0.9035
PM7_Electrophilicity_ev	4.237016602102933
OPENEYE_Name	(19~{S})-19-ethyl-19-hydroxy-10-[(~{E})-methoxyiminomethyl]-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=NOC
Canonical_SMILES	CO/N=C/c1c2Cn3c(c2nc2c1cccc2)cc1c(c3=O)COC(=O)[C@]1(O)CC
InChI	1/C22H19N3O5/c1-3-22(28)16-8-18-19-14(10-25(18)20(26)15(16)11-30-21(22)27)13(9-23-29-2)12-6-4-5-7-17(12)24-19/h4-9,28H,3,10-11H2,1-2H3
InChI_3D	1S/C22H19N3O5/c1-3-22(28)16-8-18-19-14(10-25(18)20(26)15(16)11-30-21(22)27)13(9-23-29-2)12-6-4-5-7-17(12)24-19/h4-9,28H,3,10-11H2,1-2H3/b23-9+/t22-/m0/s1
AuxInfo	1/0/N:20,21,22,1,2,3,4,10,16,17,18,5,6,7,13,12,8,11,9,14,15,19,24,23,25,26,27,29,30,28/rA:49cCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;s5;d6;d4s5;s7;;s9d10;s10;d12;s13;;s6;s7;s13;s12s15;;;s19s20;s8d9;w16;s11s14s17;d14;d15;s15s18;s19;s21s24;s1;s2;s3;s4;s10;s16;s17;s17;s18;s18;s20;s20;s20;s21;s21;s21;s22;s22;s29;/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;4.3475,.5248,0;7.8213,.5337,0;7.8357,-1.4818,0;9.6155,-3.5782,0;4.3233,3.5188,0;8.9683,-2.8159,0;2.6142,-1.5052,0;3.4653,2.0142,0;5.222,.0166,0;6.0805,1.5202,0;9.576,-1.466,0;8.6966,.0402,0;7.1974,-2.2516,0;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;4.5756,3.0871,0;4.071,3.9505,0;4.755,3.7711,0;9.3494,-2.4923,0;8.5871,-3.1395,0;7.3711,-2.7204,0;
Duplicates	CHEMBL111012
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111012.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111012.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111012.sdf