CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108621_t0 (9237)

Formula C₁₉H₂₁N₃O₄

MW 355.39

InChIKey FZSKMZZJIONNJA-PKSOQXRJNA-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 -49.71314

PM7_Total_Energy_ev -4354.21036

PM7_Electronic_Energy_ev -34804.66884

PM7_Dipole_Debye 3.81639

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.995

PM7_LUMO_Energy_ev -0.124

PM7_COSMO_Area_square_ang 362.85

PM7_COSMO_Volue_cubic_ang 424.7

PM7_Electron_Affinity_ev 0.124

PM7_Ionization_Energy_ev 7.995

PM7_Energy_Gap_ev 7.871

PM7_Global_Hardness_ev 3.9355

PM7_Global_Softness_ev 0.25409731927328166

PM7_Chemical_Potential_ev -4.0595

PM7_Electronigativity_ev 4.0595

PM7_Back_Donation_Energy_ev -0.983875

PM7_Electrophilicity_ev 2.093703500190573

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

SMILES c1cc(c(cc1c2c[nH]nc2c3cc(c(c(c3)OC)OC)OC)N)OC

Canonical_SMILES COc1cc(cc(c1OC)OC)c1n[nH]cc1c1ccc(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/h21H

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;d6s7;s3;s2d10;s4;d5;d12s13;s8s9;;;;;d15;s6s20;s10;s11s16;s12s17;s13s18;s14s19;s1;s2;s3;s4;s5;s6;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s21;s22;s22;/rC:-.1806,-1.7212,0;-.7726,-2.5336,0;-1.583,-.6995,0;-2.1766,2.4706,0;-2.712,.8203,0;1.0015,0,0;-.5888,-.8082,0;-1.9711,1.4919,0;;-2.1749,-1.512,0;-1.7727,-2.4331,0;-3.1327,2.7808,0;-3.6681,1.1305,0;-3.8833,2.1124,0;-.3065,.9518,0;-1.956,-4.1555,0;-2.5933,4.4267,0;-5.3611,.7647,0;-5.0428,3.399,0;.5008,1.5426,0;1.3133,.9518,0;-3.1689,-1.4032,0;-2.3615,-3.2414,0;-3.3381,3.7595,0;-4.409,.4589,0;-4.8345,2.421,0;.3166,-1.7734,0;-.5684,-2.9901,0;-1.7851,-.2422,0;-1.8046,2.8048,0;-2.6072,.3314,0;1.2949,-.4049,0;-2.413,-4.3582,0;-1.4989,-3.9527,0;-1.7532,-4.6125,0;-2.2596,4.0543,0;-2.9269,4.7992,0;-2.2208,4.7604,0;-5.2082,1.2408,0;-5.514,.2887,0;-5.8372,.9176,0;-4.5538,3.5032,0;-5.5319,3.2949,0;-5.147,3.8881,0;1.789,1.1056,0;-3.4645,-1.8065,0;-3.3703,-.9456,0;

Duplicates CHEMBL108621_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108621_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108621_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108621_t0.sdf

Formula	C₁₉H₂₁N₃O₄
MW	355.39
InChIKey	FZSKMZZJIONNJA-PKSOQXRJNA-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	-49.71314
PM7_Total_Energy_ev	-4354.21036
PM7_Electronic_Energy_ev	-34804.66884
PM7_Dipole_Debye	3.81639
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.995
PM7_LUMO_Energy_ev	-0.124
PM7_COSMO_Area_square_ang	362.85
PM7_COSMO_Volue_cubic_ang	424.7
PM7_Electron_Affinity_ev	0.124
PM7_Ionization_Energy_ev	7.995
PM7_Energy_Gap_ev	7.871
PM7_Global_Hardness_ev	3.9355
PM7_Global_Softness_ev	0.25409731927328166
PM7_Chemical_Potential_ev	-4.0595
PM7_Electronigativity_ev	4.0595
PM7_Back_Donation_Energy_ev	-0.983875
PM7_Electrophilicity_ev	2.093703500190573
OPENEYE_Name	2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)-1~{H}-pyrazol-4-yl]aniline
SMILES	c1cc(c(cc1c2c[nH]nc2c3cc(c(c(c3)OC)OC)OC)N)OC
Canonical_SMILES	COc1cc(cc(c1OC)OC)c1n[nH]cc1c1ccc(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/h21H
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;d6s7;s3;s2d10;s4;d5;d12s13;s8s9;;;;;d15;s6s20;s10;s11s16;s12s17;s13s18;s14s19;s1;s2;s3;s4;s5;s6;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s21;s22;s22;/rC:-.1806,-1.7212,0;-.7726,-2.5336,0;-1.583,-.6995,0;-2.1766,2.4706,0;-2.712,.8203,0;1.0015,0,0;-.5888,-.8082,0;-1.9711,1.4919,0;;-2.1749,-1.512,0;-1.7727,-2.4331,0;-3.1327,2.7808,0;-3.6681,1.1305,0;-3.8833,2.1124,0;-.3065,.9518,0;-1.956,-4.1555,0;-2.5933,4.4267,0;-5.3611,.7647,0;-5.0428,3.399,0;.5008,1.5426,0;1.3133,.9518,0;-3.1689,-1.4032,0;-2.3615,-3.2414,0;-3.3381,3.7595,0;-4.409,.4589,0;-4.8345,2.421,0;.3166,-1.7734,0;-.5684,-2.9901,0;-1.7851,-.2422,0;-1.8046,2.8048,0;-2.6072,.3314,0;1.2949,-.4049,0;-2.413,-4.3582,0;-1.4989,-3.9527,0;-1.7532,-4.6125,0;-2.2596,4.0543,0;-2.9269,4.7992,0;-2.2208,4.7604,0;-5.2082,1.2408,0;-5.514,.2887,0;-5.8372,.9176,0;-4.5538,3.5032,0;-5.5319,3.2949,0;-5.147,3.8881,0;1.789,1.1056,0;-3.4645,-1.8065,0;-3.3703,-.9456,0;
Duplicates	CHEMBL108621_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108621_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108621_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108621_t0.sdf