CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108621_t1 (9238)

Formula C₁₉H₂₁N₃O₄

MW 355.39

InChIKey FZSKMZZJIONNJA-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.92

logP 3.9415

PSA 91.62

MR 99.8321

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -51.85903

PM7_Total_Energy_ev -4354.29629

PM7_Electronic_Energy_ev -34886.26441

PM7_Dipole_Debye 4.12598

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.974

PM7_LUMO_Energy_ev -0.499

PM7_COSMO_Area_square_ang 362.46

PM7_COSMO_Volue_cubic_ang 424.4

PM7_Electron_Affinity_ev 0.499

PM7_Ionization_Energy_ev 7.974

PM7_Energy_Gap_ev 7.475

PM7_Global_Hardness_ev 3.7375

PM7_Global_Softness_ev 0.26755852842809363

PM7_Chemical_Potential_ev -4.2365

PM7_Electronigativity_ev 4.2365

PM7_Back_Donation_Energy_ev -0.934375

PM7_Electrophilicity_ev 2.401061170568562

OPENEYE_Name 2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-1~{H}-pyrazol-4-yl]aniline

SMILES c1cc(c(cc1c2cn[nH]c2c3cc(c(c(c3)OC)OC)OC)N)OC

Canonical_SMILES COc1cc(cc(c1OC)OC)c1[nH]ncc1c1ccc(c(c1)N)OC

InChI 1/C19H21N3O4/c1-23-15-6-5-11(7-14(15)20)13-10-21-22-18(13)12-8-16(24-2)19(26-4)17(9-12)25-3/h5-10H,20H2,1-4H3,(H,21,22)/f/h22H

InChI_3D 1S/C19H21N3O4/c1-23-15-6-5-11(7-14(15)20)13-10-21-22-18(13)12-8-16(24-2)19(26-4)17(9-12)25-3/h5-10H,20H2,1-4H3,(H,21,22)

AuxInfo 1/1/N:16,17,18,19,1,2,3,4,5,6,7,8,9,10,11,12,13,15,14,22,21,20,23,24,25,26/E:(2,3)(8,9)(16,17)(24,25)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s1d3;d4s5;s6s7;s3;s2d10;s4;d5;d12s13;s8d9;;;;;s15;d6s20;s10;s11s16;s12s17;s13s18;s14s19;s1;s2;s3;s4;s5;s6;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s22;s22;/rC:-.1806,-1.7212,0;-.7726,-2.5336,0;-1.583,-.6995,0;1.6179,-2.3289,0;3.0228,-1.3108,0;-.3065,.9518,0;-.5888,-.8082,0;2.0284,-1.417,0;;-2.1749,-1.512,0;-1.7727,-2.4331,0;2.2078,-3.1429,0;3.6126,-2.1247,0;3.2081,-3.0449,0;1.0015,0,0;-1.956,-4.1555,0;.8023,-4.1551,0;5.1962,-2.8265,0;3.3871,-4.7677,0;1.3133,.9518,0;.5008,1.5426,0;-3.1689,-1.4032,0;-2.3615,-3.2414,0;1.7972,-4.0547,0;4.607,-2.0185,0;3.7949,-3.8546,0;.3166,-1.7734,0;-.5684,-2.9901,0;-1.7851,-.2422,0;1.1205,-2.3799,0;3.226,-.854,0;-.7821,1.1061,0;-1.4989,-3.9527,0;-2.413,-4.3582,0;-1.7532,-4.6125,0;.7521,-3.6576,0;.8525,-4.6526,0;.3048,-4.2053,0;4.7922,-3.1211,0;5.6002,-2.5319,0;5.4908,-3.2305,0;2.9306,-4.5638,0;3.8436,-4.9716,0;3.1832,-5.2242,0;1.789,1.1056,0;-3.4645,-1.8065,0;-3.3703,-.9456,0;

Duplicates CHEMBL108621_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108621_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108621_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108621_t1.sdf

Formula	C₁₉H₂₁N₃O₄
MW	355.39
InChIKey	FZSKMZZJIONNJA-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.92
logP	3.9415
PSA	91.62
MR	99.8321
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-51.85903
PM7_Total_Energy_ev	-4354.29629
PM7_Electronic_Energy_ev	-34886.26441
PM7_Dipole_Debye	4.12598
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.974
PM7_LUMO_Energy_ev	-0.499
PM7_COSMO_Area_square_ang	362.46
PM7_COSMO_Volue_cubic_ang	424.4
PM7_Electron_Affinity_ev	0.499
PM7_Ionization_Energy_ev	7.974
PM7_Energy_Gap_ev	7.475
PM7_Global_Hardness_ev	3.7375
PM7_Global_Softness_ev	0.26755852842809363
PM7_Chemical_Potential_ev	-4.2365
PM7_Electronigativity_ev	4.2365
PM7_Back_Donation_Energy_ev	-0.934375
PM7_Electrophilicity_ev	2.401061170568562
OPENEYE_Name	2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-1~{H}-pyrazol-4-yl]aniline
SMILES	c1cc(c(cc1c2cn[nH]c2c3cc(c(c(c3)OC)OC)OC)N)OC
Canonical_SMILES	COc1cc(cc(c1OC)OC)c1[nH]ncc1c1ccc(c(c1)N)OC
InChI	1/C19H21N3O4/c1-23-15-6-5-11(7-14(15)20)13-10-21-22-18(13)12-8-16(24-2)19(26-4)17(9-12)25-3/h5-10H,20H2,1-4H3,(H,21,22)/f/h22H
InChI_3D	1S/C19H21N3O4/c1-23-15-6-5-11(7-14(15)20)13-10-21-22-18(13)12-8-16(24-2)19(26-4)17(9-12)25-3/h5-10H,20H2,1-4H3,(H,21,22)
AuxInfo	1/1/N:16,17,18,19,1,2,3,4,5,6,7,8,9,10,11,12,13,15,14,22,21,20,23,24,25,26/E:(2,3)(8,9)(16,17)(24,25)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s1d3;d4s5;s6s7;s3;s2d10;s4;d5;d12s13;s8d9;;;;;s15;d6s20;s10;s11s16;s12s17;s13s18;s14s19;s1;s2;s3;s4;s5;s6;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s22;s22;/rC:-.1806,-1.7212,0;-.7726,-2.5336,0;-1.583,-.6995,0;1.6179,-2.3289,0;3.0228,-1.3108,0;-.3065,.9518,0;-.5888,-.8082,0;2.0284,-1.417,0;;-2.1749,-1.512,0;-1.7727,-2.4331,0;2.2078,-3.1429,0;3.6126,-2.1247,0;3.2081,-3.0449,0;1.0015,0,0;-1.956,-4.1555,0;.8023,-4.1551,0;5.1962,-2.8265,0;3.3871,-4.7677,0;1.3133,.9518,0;.5008,1.5426,0;-3.1689,-1.4032,0;-2.3615,-3.2414,0;1.7972,-4.0547,0;4.607,-2.0185,0;3.7949,-3.8546,0;.3166,-1.7734,0;-.5684,-2.9901,0;-1.7851,-.2422,0;1.1205,-2.3799,0;3.226,-.854,0;-.7821,1.1061,0;-1.4989,-3.9527,0;-2.413,-4.3582,0;-1.7532,-4.6125,0;.7521,-3.6576,0;.8525,-4.6526,0;.3048,-4.2053,0;4.7922,-3.1211,0;5.6002,-2.5319,0;5.4908,-3.2305,0;2.9306,-4.5638,0;3.8436,-4.9716,0;3.1832,-5.2242,0;1.789,1.1056,0;-3.4645,-1.8065,0;-3.3703,-.9456,0;
Duplicates	CHEMBL108621_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108621_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108621_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108621_t1.sdf