CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197439_t1 (2540310)

Formula C₂₀H₁₉N₃O₅

MW 381.39

InChIKey MVXHFNYQJUUELX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 28

Number_Rings 5

Number_Bonds 51

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 8

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.2

logP 1.7758

PSA 103.01

MR 98.7578

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -87.59699

PM7_Total_Energy_ev -4745.88383

PM7_Electronic_Energy_ev -37454.3708

PM7_Dipole_Debye 1.42823

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.214

PM7_LUMO_Energy_ev -1.452

PM7_COSMO_Area_square_ang 373.51

PM7_COSMO_Volue_cubic_ang 423.56

PM7_Electron_Affinity_ev 1.452

PM7_Ionization_Energy_ev 9.214

PM7_Energy_Gap_ev 7.762

PM7_Global_Hardness_ev 3.881

PM7_Global_Softness_ev 0.2576655501159495

PM7_Chemical_Potential_ev -5.333

PM7_Electronigativity_ev 5.333

PM7_Back_Donation_Energy_ev -0.97025

PM7_Electrophilicity_ev 3.6641186549858284

OPENEYE_Name (2~{S},5~{R},6~{R},14~{E})-14-(4-ethylphenyl)imino-5-hydroxy-3,7-dioxa-1,10-diazatetracyclo[7.7.0.0^{2,6}.0^{11,16}]hexadeca-9,11(16)-diene-12,15-dione

SMILES c1cc(ccc1CC)N=C2CC(=O)c3c(n4c(n3)COC5C4OCC5O)C2=O

Canonical_SMILES CCc1ccc(cc1)/N=C/1CC(=O)c2c(C1=O)n1c(n2)CO[C@H]2[C@@H]1OC[C@H]2O

InChI 1/C20H19N3O5/c1-2-10-3-5-11(6-4-10)21-12-7-13(24)16-17(18(12)26)23-15(22-16)9-27-19-14(25)8-28-20(19)23/h3-6,14,19-20,25H,2,7-9H2,1H3

InChI_3D 1S/C20H19N3O5/c1-2-10-3-5-11(6-4-10)21-12-7-13(24)16-17(18(12)26)23-15(22-16)9-27-19-14(25)8-28-20(19)23/h3-6,14,19-20,25H,2,7-9H2,1H3/b21-12+/t14-,19-,20+/m1/s1

AuxInfo 1/0/N:19,20,1,2,3,4,10,15,14,5,6,13,11,17,9,7,8,12,16,18,23,21,22,24,28,25,26,27/E:(3,4)(5,6)/rA:47cCCCCCCCCCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;;;s7s10;s8;s10s12;s9;;;s15s16;s16;;s5s19;s7d9;s8s9s18;s6w13;d11;d12;s14s16;s15s18;s17;s1;s2;s3;s4;s10;s10;s14;s14;s15;s15;s16;s17;s18;s19;s19;s19;s20;s20;s28;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-2.5981,5.2604,0;-1.7321,5.7604,0;-2.9345,6.8431,0;-1.7321,3.7604,0;-2.5981,4.2604,0;-.866,5.2604,0;-.866,4.2604,0;-3.3412,7.7566,0;-.1497,8.6302,0;-1.7589,8.4611,0;-1.0158,9.1302,0;-1.3522,7.5476,0;0,-2,0;0,-1,0;-3.3412,5.9295,0;-1.94,6.7385,0;0,3.7604,0;-3.4641,3.7604,0;0,5.7604,0;-2.7534,8.5656,0;-.3577,7.6521,0;-2.3163,10.3012,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.4107,3.3774,0;-2.0534,3.3774,0;-3.7557,7.477,0;-3.6885,8.1163,0;.0536,9.087,0;.3258,8.4757,0;-1.9134,8.9366,0;-.7219,9.5347,0;-1.1022,7.1145,0;.5,-2,0;-.5,-2,0;0,-2.5,0;-.5,-1,0;.5,-1,0;-2.2123,10.7903,0;

Duplicates CHEMBL5197439_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197439_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197439_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197439_t1.sdf

Formula	C₂₀H₁₉N₃O₅
MW	381.39
InChIKey	MVXHFNYQJUUELX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	28
Number_Rings	5
Number_Bonds	51
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	8
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.2
logP	1.7758
PSA	103.01
MR	98.7578
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-87.59699
PM7_Total_Energy_ev	-4745.88383
PM7_Electronic_Energy_ev	-37454.3708
PM7_Dipole_Debye	1.42823
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.214
PM7_LUMO_Energy_ev	-1.452
PM7_COSMO_Area_square_ang	373.51
PM7_COSMO_Volue_cubic_ang	423.56
PM7_Electron_Affinity_ev	1.452
PM7_Ionization_Energy_ev	9.214
PM7_Energy_Gap_ev	7.762
PM7_Global_Hardness_ev	3.881
PM7_Global_Softness_ev	0.2576655501159495
PM7_Chemical_Potential_ev	-5.333
PM7_Electronigativity_ev	5.333
PM7_Back_Donation_Energy_ev	-0.97025
PM7_Electrophilicity_ev	3.6641186549858284
OPENEYE_Name	(2~{S},5~{R},6~{R},14~{E})-14-(4-ethylphenyl)imino-5-hydroxy-3,7-dioxa-1,10-diazatetracyclo[7.7.0.0^{2,6}.0^{11,16}]hexadeca-9,11(16)-diene-12,15-dione
SMILES	c1cc(ccc1CC)N=C2CC(=O)c3c(n4c(n3)COC5C4OCC5O)C2=O
Canonical_SMILES	CCc1ccc(cc1)/N=C/1CC(=O)c2c(C1=O)n1c(n2)CO[C@H]2[C@@H]1OC[C@H]2O
InChI	1/C20H19N3O5/c1-2-10-3-5-11(6-4-10)21-12-7-13(24)16-17(18(12)26)23-15(22-16)9-27-19-14(25)8-28-20(19)23/h3-6,14,19-20,25H,2,7-9H2,1H3
InChI_3D	1S/C20H19N3O5/c1-2-10-3-5-11(6-4-10)21-12-7-13(24)16-17(18(12)26)23-15(22-16)9-27-19-14(25)8-28-20(19)23/h3-6,14,19-20,25H,2,7-9H2,1H3/b21-12+/t14-,19-,20+/m1/s1
AuxInfo	1/0/N:19,20,1,2,3,4,10,15,14,5,6,13,11,17,9,7,8,12,16,18,23,21,22,24,28,25,26,27/E:(3,4)(5,6)/rA:47cCCCCCCCCCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;;;s7s10;s8;s10s12;s9;;;s15s16;s16;;s5s19;s7d9;s8s9s18;s6w13;d11;d12;s14s16;s15s18;s17;s1;s2;s3;s4;s10;s10;s14;s14;s15;s15;s16;s17;s18;s19;s19;s19;s20;s20;s28;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-2.5981,5.2604,0;-1.7321,5.7604,0;-2.9345,6.8431,0;-1.7321,3.7604,0;-2.5981,4.2604,0;-.866,5.2604,0;-.866,4.2604,0;-3.3412,7.7566,0;-.1497,8.6302,0;-1.7589,8.4611,0;-1.0158,9.1302,0;-1.3522,7.5476,0;0,-2,0;0,-1,0;-3.3412,5.9295,0;-1.94,6.7385,0;0,3.7604,0;-3.4641,3.7604,0;0,5.7604,0;-2.7534,8.5656,0;-.3577,7.6521,0;-2.3163,10.3012,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.4107,3.3774,0;-2.0534,3.3774,0;-3.7557,7.477,0;-3.6885,8.1163,0;.0536,9.087,0;.3258,8.4757,0;-1.9134,8.9366,0;-.7219,9.5347,0;-1.1022,7.1145,0;.5,-2,0;-.5,-2,0;0,-2.5,0;-.5,-1,0;.5,-1,0;-2.2123,10.7903,0;
Duplicates	CHEMBL5197439_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197439_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197439_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197439_t1.sdf