CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197439_t0 (2540309)

Formula C₂₀H₁₉N₃O₅

MW 381.39

InChIKey JBVIMJSZKVOIEK-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 4

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.24

logP 1.682

PSA 102.68

MR 98.3805

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -84.22717

PM7_Total_Energy_ev -4745.7548

PM7_Electronic_Energy_ev -37178.7784

PM7_Dipole_Debye 7.19458

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.539

PM7_LUMO_Energy_ev -1.675

PM7_COSMO_Area_square_ang 377.11

PM7_COSMO_Volue_cubic_ang 421.9

PM7_Electron_Affinity_ev 1.675

PM7_Ionization_Energy_ev 8.539

PM7_Energy_Gap_ev 6.864

PM7_Global_Hardness_ev 3.432

PM7_Global_Softness_ev 0.2913752913752914

PM7_Chemical_Potential_ev -5.107

PM7_Electronigativity_ev 5.107

PM7_Back_Donation_Energy_ev -0.858

PM7_Electrophilicity_ev 3.799744900932401

OPENEYE_Name (2~{S},5~{R},6~{R})-14-(4-ethylanilino)-5-hydroxy-3,7-dioxa-1,10-diazatetracyclo[7.7.0.0^{2,6}.0^{11,16}]hexadeca-9,11(16),13-triene-12,15-dione

SMILES c1cc(ccc1CC)NC2=CC(=O)c3c(n4c(n3)COC5C4OCC5O)C2=O

Canonical_SMILES CCc1ccc(cc1)NC1=CC(=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/h3-7,14,19-21,25H,2,8-9H2,1H3

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/h3-7,14,19-21,25H,2,8-9H2,1H3/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;d10s12;s9;;;s15s16;s16;;s5s19;s7d9;s8s9s18;s6s13;d11;d12;s14s16;s15s18;s17;s1;s2;s3;s4;s10;s14;s14;s15;s15;s16;s17;s18;s19;s19;s19;s20;s20;s23;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;-1.7321,3.2604,0;-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;.433,4.0104,0;-2.2123,10.7903,0;

Duplicates CHEMBL5197439_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197439_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197439_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197439_t0.sdf

Formula	C₂₀H₁₉N₃O₅
MW	381.39
InChIKey	JBVIMJSZKVOIEK-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	4
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.24
logP	1.682
PSA	102.68
MR	98.3805
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-84.22717
PM7_Total_Energy_ev	-4745.7548
PM7_Electronic_Energy_ev	-37178.7784
PM7_Dipole_Debye	7.19458
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.539
PM7_LUMO_Energy_ev	-1.675
PM7_COSMO_Area_square_ang	377.11
PM7_COSMO_Volue_cubic_ang	421.9
PM7_Electron_Affinity_ev	1.675
PM7_Ionization_Energy_ev	8.539
PM7_Energy_Gap_ev	6.864
PM7_Global_Hardness_ev	3.432
PM7_Global_Softness_ev	0.2913752913752914
PM7_Chemical_Potential_ev	-5.107
PM7_Electronigativity_ev	5.107
PM7_Back_Donation_Energy_ev	-0.858
PM7_Electrophilicity_ev	3.799744900932401
OPENEYE_Name	(2~{S},5~{R},6~{R})-14-(4-ethylanilino)-5-hydroxy-3,7-dioxa-1,10-diazatetracyclo[7.7.0.0^{2,6}.0^{11,16}]hexadeca-9,11(16),13-triene-12,15-dione
SMILES	c1cc(ccc1CC)NC2=CC(=O)c3c(n4c(n3)COC5C4OCC5O)C2=O
Canonical_SMILES	CCc1ccc(cc1)NC1=CC(=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/h3-7,14,19-21,25H,2,8-9H2,1H3
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/h3-7,14,19-21,25H,2,8-9H2,1H3/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;d10s12;s9;;;s15s16;s16;;s5s19;s7d9;s8s9s18;s6s13;d11;d12;s14s16;s15s18;s17;s1;s2;s3;s4;s10;s14;s14;s15;s15;s16;s17;s18;s19;s19;s19;s20;s20;s23;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;-1.7321,3.2604,0;-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;.433,4.0104,0;-2.2123,10.7903,0;
Duplicates	CHEMBL5197439_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197439_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197439_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197439_t0.sdf