CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195896 (2538638)

Formula C₁₉H₁₈N₄O₃

MW 350.38

InChIKey OIVJHESUASZSFC-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 47

Rotat_Bonds 6

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 2.2

logP 2.6115

PSA 78.27

MR 93.9652

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -3.41395

PM7_Total_Energy_ev -4205.27903

PM7_Electronic_Energy_ev -33184.04163

PM7_Dipole_Debye 8.03988

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.309

PM7_LUMO_Energy_ev -0.716

PM7_COSMO_Area_square_ang 351.91

PM7_COSMO_Volue_cubic_ang 407.73

PM7_Electron_Affinity_ev 0.716

PM7_Ionization_Energy_ev 9.309

PM7_Energy_Gap_ev 8.593

PM7_Global_Hardness_ev 4.2965

PM7_Global_Softness_ev 0.2327475852438031

PM7_Chemical_Potential_ev -5.0125

PM7_Electronigativity_ev 5.0125

PM7_Back_Donation_Energy_ev -1.074125

PM7_Electrophilicity_ev 2.9239097230303734

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

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

Canonical_SMILES O=C(c1cccc2c1OCCO2)N[C@H](c1ccccc1)Cn1cncn1

InChI 1/C19H18N4O3/c24-19(15-7-4-8-17-18(15)26-10-9-25-17)22-16(11-23-13-20-12-21-23)14-5-2-1-3-6-14/h1-8,12-13,16H,9-11H2,(H,22,24)/f/h22H

InChI_3D 1S/C19H18N4O3/c24-19(15-7-4-8-17-18(15)26-10-9-25-17)22-16(11-23-13-20-12-21-23)14-5-2-1-3-6-14/h1-8,12-13,16H,9-11H2,(H,22,24)/t16-/m0/s1

AuxInfo 1/1/N:1,2,3,4,6,7,5,8,16,17,18,9,10,12,11,19,13,14,15,20,21,23,22,24,25,26/E:(2,3)(5,6)/F:m/E:m/rA:44cCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;;s5;d6s7;d8;d11s13;s11;;s16;;s12s18;s9d10;d9;s10s18s21;s15s19;d15;s13s16;s14s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s16;s17;s17;s18;s18;s19;s23;/rC:3.2566,3.5483,0;2.7605,2.6801,0;2.7578,4.4151,0;-4.5096,5.2709,0;-3.5039,5.2721,0;1.7553,2.6785,0;1.7526,4.4135,0;-5.0164,4.4024,0;;-1.308,.9518,0;-3.0051,4.4048,0;1.2462,3.5453,0;-4.5075,3.5351,0;-3.5018,3.535,0;-2.0051,4.4063,0;-4.5076,1.7974,0;-3.5019,1.7973,0;-.5022,2.5426,0;-.5038,3.5426,0;-1.0015,0,0;.3118,.9518,0;-.5007,1.5426,0;-1.5038,3.5411,0;-1.5064,5.2731,0;-5.0132,2.6691,0;-3.0019,2.6689,0;3.7566,3.5491,0;3.0118,2.2478,0;3.0078,4.8481,0;-4.7589,5.7043,0;-3.2538,5.7051,0;1.5072,2.2444,0;1.5032,4.8469,0;-5.5164,4.4018,0;.2934,-.4049,0;-1.7836,1.1061,0;-4.9773,1.6258,0;-4.4205,1.305,0;-3.5883,1.3048,0;-3.0318,1.6271,0;-.0022,2.5434,0;-1.0022,2.5418,0;-.5045,4.0426,0;-1.7531,3.1077,0;

Duplicates CHEMBL5195896

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195896.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195896.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195896.sdf

Formula	C₁₉H₁₈N₄O₃
MW	350.38
InChIKey	OIVJHESUASZSFC-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	47
Rotat_Bonds	6
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	2.2
logP	2.6115
PSA	78.27
MR	93.9652
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-3.41395
PM7_Total_Energy_ev	-4205.27903
PM7_Electronic_Energy_ev	-33184.04163
PM7_Dipole_Debye	8.03988
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.309
PM7_LUMO_Energy_ev	-0.716
PM7_COSMO_Area_square_ang	351.91
PM7_COSMO_Volue_cubic_ang	407.73
PM7_Electron_Affinity_ev	0.716
PM7_Ionization_Energy_ev	9.309
PM7_Energy_Gap_ev	8.593
PM7_Global_Hardness_ev	4.2965
PM7_Global_Softness_ev	0.2327475852438031
PM7_Chemical_Potential_ev	-5.0125
PM7_Electronigativity_ev	5.0125
PM7_Back_Donation_Energy_ev	-1.074125
PM7_Electrophilicity_ev	2.9239097230303734
OPENEYE_Name	~{N}-[(1~{R})-1-phenyl-2-(1,2,4-triazol-1-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
SMILES	c1ccc(cc1)C(Cn2cncn2)NC(=O)c3cccc4c3OCCO4
Canonical_SMILES	O=C(c1cccc2c1OCCO2)N[C@H](c1ccccc1)Cn1cncn1
InChI	1/C19H18N4O3/c24-19(15-7-4-8-17-18(15)26-10-9-25-17)22-16(11-23-13-20-12-21-23)14-5-2-1-3-6-14/h1-8,12-13,16H,9-11H2,(H,22,24)/f/h22H
InChI_3D	1S/C19H18N4O3/c24-19(15-7-4-8-17-18(15)26-10-9-25-17)22-16(11-23-13-20-12-21-23)14-5-2-1-3-6-14/h1-8,12-13,16H,9-11H2,(H,22,24)/t16-/m0/s1
AuxInfo	1/1/N:1,2,3,4,6,7,5,8,16,17,18,9,10,12,11,19,13,14,15,20,21,23,22,24,25,26/E:(2,3)(5,6)/F:m/E:m/rA:44cCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;;s5;d6s7;d8;d11s13;s11;;s16;;s12s18;s9d10;d9;s10s18s21;s15s19;d15;s13s16;s14s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s16;s17;s17;s18;s18;s19;s23;/rC:3.2566,3.5483,0;2.7605,2.6801,0;2.7578,4.4151,0;-4.5096,5.2709,0;-3.5039,5.2721,0;1.7553,2.6785,0;1.7526,4.4135,0;-5.0164,4.4024,0;;-1.308,.9518,0;-3.0051,4.4048,0;1.2462,3.5453,0;-4.5075,3.5351,0;-3.5018,3.535,0;-2.0051,4.4063,0;-4.5076,1.7974,0;-3.5019,1.7973,0;-.5022,2.5426,0;-.5038,3.5426,0;-1.0015,0,0;.3118,.9518,0;-.5007,1.5426,0;-1.5038,3.5411,0;-1.5064,5.2731,0;-5.0132,2.6691,0;-3.0019,2.6689,0;3.7566,3.5491,0;3.0118,2.2478,0;3.0078,4.8481,0;-4.7589,5.7043,0;-3.2538,5.7051,0;1.5072,2.2444,0;1.5032,4.8469,0;-5.5164,4.4018,0;.2934,-.4049,0;-1.7836,1.1061,0;-4.9773,1.6258,0;-4.4205,1.305,0;-3.5883,1.3048,0;-3.0318,1.6271,0;-.0022,2.5434,0;-1.0022,2.5418,0;-.5045,4.0426,0;-1.7531,3.1077,0;
Duplicates	CHEMBL5195896
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195896.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195896.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195896.sdf