CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186483 (2528335)

Formula C₂₀H₂₀N₄O₃

MW 364.4

InChIKey ZWRRTJWIQSHPCP-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.28

logP 2.4815

PSA 78.27

MR 98.7722

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -11.73818

PM7_Total_Energy_ev -4355.34539

PM7_Electronic_Energy_ev -35784.45198

PM7_Dipole_Debye 7.69068

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.253

PM7_LUMO_Energy_ev -0.664

PM7_COSMO_Area_square_ang 359.57

PM7_COSMO_Volue_cubic_ang 433.36

PM7_Electron_Affinity_ev 0.664

PM7_Ionization_Energy_ev 9.253

PM7_Energy_Gap_ev 8.589

PM7_Global_Hardness_ev 4.2945

PM7_Global_Softness_ev 0.23285597857724996

PM7_Chemical_Potential_ev -4.9585

PM7_Electronigativity_ev 4.9585

PM7_Back_Donation_Energy_ev -1.073625

PM7_Electrophilicity_ev 2.8625826347653978

OPENEYE_Name ~{N}-[(1~{R})-1-benzyl-2-(1,2,4-triazol-1-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide

SMILES c1ccc(cc1)CC(Cn2cncn2)NC(=O)c3cccc4c3OCCO4

Canonical_SMILES O=C(c1cccc2c1OCCO2)N[C@@H](Cn1cncn1)Cc1ccccc1

InChI 1/C20H20N4O3/c25-20(17-7-4-8-18-19(17)27-10-9-26-18)23-16(12-24-14-21-13-22-24)11-15-5-2-1-3-6-15/h1-8,13-14,16H,9-12H2,(H,23,25)/f/h23H

InChI_3D 1S/C20H20N4O3/c25-20(17-7-4-8-18-19(17)27-10-9-26-18)23-16(12-24-14-21-13-22-24)11-15-5-2-1-3-6-15/h1-8,13-14,16H,9-12H2,(H,23,25)/t16-/m1/s1

AuxInfo 1/1/N:1,2,3,4,6,7,5,8,16,17,18,19,9,10,12,20,11,13,14,15,21,22,24,23,25,26,27/E:(2,3)(5,6)/F:m/E:m/rA:47cCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;;s5;d6s7;d8;d11s13;s11;;s16;s12;;s18s19;s9d10;d9;s10s19s22;s15s20;d15;s13s16;s14s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s16;s17;s17;s18;s18;s19;s19;s20;s24;/rC:-.511,8.303,0;.3572,7.8068,0;-1.3778,7.8042,0;3.501,2.5643,0;2.4953,2.5631,0;.3588,6.8016,0;-1.3762,6.799,0;4.0077,3.4328,0;;-1.308,.9518,0;1.9964,3.4304,0;-.508,6.2926,0;3.4989,4.3001,0;2.4932,4.3002,0;.9964,3.4289,0;3.499,6.0378,0;2.4933,6.0379,0;-.5064,5.2926,0;-.5034,3.2926,0;-.5049,4.2926,0;-1.0015,0,0;.3118,.9518,0;-.5007,1.5426,0;.4951,4.2941,0;.4977,2.5621,0;4.0045,5.1661,0;1.9932,5.1663,0;-.5118,8.803,0;.7895,8.0581,0;-1.8108,8.0541,0;3.7502,2.1309,0;2.2452,2.1301,0;.7929,6.5536,0;-1.8096,6.5496,0;4.5077,3.4334,0;.2934,-.4049,0;-1.7836,1.1061,0;3.9686,6.2094,0;3.4119,6.5302,0;2.5797,6.5304,0;2.0231,6.2081,0;-.0064,5.2934,0;-1.0064,5.2918,0;-.0034,3.2934,0;-1.0034,3.2918,0;-1.0049,4.2918,0;.7444,4.7275,0;

Duplicates CHEMBL5186483

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186483.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186483.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186483.sdf

Formula	C₂₀H₂₀N₄O₃
MW	364.4
InChIKey	ZWRRTJWIQSHPCP-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.28
logP	2.4815
PSA	78.27
MR	98.7722
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-11.73818
PM7_Total_Energy_ev	-4355.34539
PM7_Electronic_Energy_ev	-35784.45198
PM7_Dipole_Debye	7.69068
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.253
PM7_LUMO_Energy_ev	-0.664
PM7_COSMO_Area_square_ang	359.57
PM7_COSMO_Volue_cubic_ang	433.36
PM7_Electron_Affinity_ev	0.664
PM7_Ionization_Energy_ev	9.253
PM7_Energy_Gap_ev	8.589
PM7_Global_Hardness_ev	4.2945
PM7_Global_Softness_ev	0.23285597857724996
PM7_Chemical_Potential_ev	-4.9585
PM7_Electronigativity_ev	4.9585
PM7_Back_Donation_Energy_ev	-1.073625
PM7_Electrophilicity_ev	2.8625826347653978
OPENEYE_Name	~{N}-[(1~{R})-1-benzyl-2-(1,2,4-triazol-1-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
SMILES	c1ccc(cc1)CC(Cn2cncn2)NC(=O)c3cccc4c3OCCO4
Canonical_SMILES	O=C(c1cccc2c1OCCO2)N[C@@H](Cn1cncn1)Cc1ccccc1
InChI	1/C20H20N4O3/c25-20(17-7-4-8-18-19(17)27-10-9-26-18)23-16(12-24-14-21-13-22-24)11-15-5-2-1-3-6-15/h1-8,13-14,16H,9-12H2,(H,23,25)/f/h23H
InChI_3D	1S/C20H20N4O3/c25-20(17-7-4-8-18-19(17)27-10-9-26-18)23-16(12-24-14-21-13-22-24)11-15-5-2-1-3-6-15/h1-8,13-14,16H,9-12H2,(H,23,25)/t16-/m1/s1
AuxInfo	1/1/N:1,2,3,4,6,7,5,8,16,17,18,19,9,10,12,20,11,13,14,15,21,22,24,23,25,26,27/E:(2,3)(5,6)/F:m/E:m/rA:47cCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;;s5;d6s7;d8;d11s13;s11;;s16;s12;;s18s19;s9d10;d9;s10s19s22;s15s20;d15;s13s16;s14s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s16;s17;s17;s18;s18;s19;s19;s20;s24;/rC:-.511,8.303,0;.3572,7.8068,0;-1.3778,7.8042,0;3.501,2.5643,0;2.4953,2.5631,0;.3588,6.8016,0;-1.3762,6.799,0;4.0077,3.4328,0;;-1.308,.9518,0;1.9964,3.4304,0;-.508,6.2926,0;3.4989,4.3001,0;2.4932,4.3002,0;.9964,3.4289,0;3.499,6.0378,0;2.4933,6.0379,0;-.5064,5.2926,0;-.5034,3.2926,0;-.5049,4.2926,0;-1.0015,0,0;.3118,.9518,0;-.5007,1.5426,0;.4951,4.2941,0;.4977,2.5621,0;4.0045,5.1661,0;1.9932,5.1663,0;-.5118,8.803,0;.7895,8.0581,0;-1.8108,8.0541,0;3.7502,2.1309,0;2.2452,2.1301,0;.7929,6.5536,0;-1.8096,6.5496,0;4.5077,3.4334,0;.2934,-.4049,0;-1.7836,1.1061,0;3.9686,6.2094,0;3.4119,6.5302,0;2.5797,6.5304,0;2.0231,6.2081,0;-.0064,5.2934,0;-1.0064,5.2918,0;-.0034,3.2934,0;-1.0034,3.2918,0;-1.0049,4.2918,0;.7444,4.7275,0;
Duplicates	CHEMBL5186483
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186483.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186483.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186483.sdf