CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194140 (2536716)

Formula C₁₉H₁₅N₅O₂

MW 345.36

InChIKey VFURTXOKWMLYAE-PJXJJTHHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.35

logP 4.69898

PSA 113.06

MR 98.5938

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 45.48866

PM7_Total_Energy_ev -4056.42594

PM7_Electronic_Energy_ev -29388.63544

PM7_Dipole_Debye 4.68544

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.741

PM7_LUMO_Energy_ev -0.912

PM7_COSMO_Area_square_ang 371.19

PM7_COSMO_Volue_cubic_ang 400.27

PM7_Electron_Affinity_ev 0.912

PM7_Ionization_Energy_ev 8.741

PM7_Energy_Gap_ev 7.829

PM7_Global_Hardness_ev 3.9145

PM7_Global_Softness_ev 0.2554604674926555

PM7_Chemical_Potential_ev -4.8265

PM7_Electronigativity_ev 4.8265

PM7_Back_Donation_Energy_ev -0.978625

PM7_Electrophilicity_ev 2.9754888555371055

OPENEYE_Name 1-[3-[(6-amino-3-pyridyl)oxy]phenyl]-3-(3-cyanophenyl)urea

SMILES C(#N)c1cccc(c1)NC(=O)Nc2cccc(c2)Oc3ccc(nc3)N

Canonical_SMILES N#Cc1cccc(c1)NC(=O)Nc1cccc(c1)Oc1ccc(nc1)N

InChI 1/C19H15N5O2/c20-11-13-3-1-4-14(9-13)23-19(25)24-15-5-2-6-16(10-15)26-17-7-8-18(21)22-12-17/h1-10,12H,(H2,21,22)(H2,23,24,25)/f/h23-24H,21H2

InChI_3D 1S/C19H15N5O2/c20-11-13-3-1-4-14(9-13)23-19(25)24-15-5-2-6-16(10-15)26-17-7-8-18(21)22-12-17/h1-10,12H,(H2,21,22)(H2,23,24,25)

AuxInfo 1/1/N:2,3,4,5,6,7,8,9,10,11,1,12,13,14,15,16,17,18,19,20,22,21,23,24,25,26/F:m/rA:41nCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHH/rB:;;d2;s2;d3;s3;;d8;;;;s1s4d10;d5s10;s6d11;d7s11;s8d12;s9;;t1;s12d18;s18;s14s19;s15s19;d19;s16s17;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s22;s23;s24;/rC:6.9448,-.7728,0;7.8036,-3.2778,0;.8606,-3.2654,0;7.8036,-2.2778,0;6.9316,-3.7779,0;1.7273,-3.7642,0;.862,-2.2602,0;;-.8675,.4975,0;6.0685,-2.2729,0;2.597,-2.2627,0;.8675,1.5027,0;6.9405,-1.7728,0;6.0597,-3.278,0;2.5956,-3.2679,0;1.7303,-1.7538,0;.8675,.4975,0;-.8675,1.5027,0;4.3276,-3.2729,0;6.9492,.2272,0;0,2.0104,0;-1.735,2.0001,0;5.1922,-3.7754,0;3.4601,-3.7704,0;4.3305,-2.2729,0;1.7328,-.0038,0;8.2363,-3.5285,0;.4276,-3.5154,0;8.2374,-2.0291,0;6.9317,-4.2779,0;1.7266,-4.2642,0;.4286,-2.0108,0;0,-.5,0;-1.3001,.2469,0;5.637,-2.0203,0;3.0311,-2.0146,0;1.3012,1.7514,0;-2.1673,1.7489,0;-1.7365,2.5001,0;5.1907,-4.2754,0;3.4587,-4.2704,0;

Duplicates CHEMBL5194140

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194140.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194140.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194140.sdf

Formula	C₁₉H₁₅N₅O₂
MW	345.36
InChIKey	VFURTXOKWMLYAE-PJXJJTHHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.35
logP	4.69898
PSA	113.06
MR	98.5938
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	45.48866
PM7_Total_Energy_ev	-4056.42594
PM7_Electronic_Energy_ev	-29388.63544
PM7_Dipole_Debye	4.68544
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.741
PM7_LUMO_Energy_ev	-0.912
PM7_COSMO_Area_square_ang	371.19
PM7_COSMO_Volue_cubic_ang	400.27
PM7_Electron_Affinity_ev	0.912
PM7_Ionization_Energy_ev	8.741
PM7_Energy_Gap_ev	7.829
PM7_Global_Hardness_ev	3.9145
PM7_Global_Softness_ev	0.2554604674926555
PM7_Chemical_Potential_ev	-4.8265
PM7_Electronigativity_ev	4.8265
PM7_Back_Donation_Energy_ev	-0.978625
PM7_Electrophilicity_ev	2.9754888555371055
OPENEYE_Name	1-[3-[(6-amino-3-pyridyl)oxy]phenyl]-3-(3-cyanophenyl)urea
SMILES	C(#N)c1cccc(c1)NC(=O)Nc2cccc(c2)Oc3ccc(nc3)N
Canonical_SMILES	N#Cc1cccc(c1)NC(=O)Nc1cccc(c1)Oc1ccc(nc1)N
InChI	1/C19H15N5O2/c20-11-13-3-1-4-14(9-13)23-19(25)24-15-5-2-6-16(10-15)26-17-7-8-18(21)22-12-17/h1-10,12H,(H2,21,22)(H2,23,24,25)/f/h23-24H,21H2
InChI_3D	1S/C19H15N5O2/c20-11-13-3-1-4-14(9-13)23-19(25)24-15-5-2-6-16(10-15)26-17-7-8-18(21)22-12-17/h1-10,12H,(H2,21,22)(H2,23,24,25)
AuxInfo	1/1/N:2,3,4,5,6,7,8,9,10,11,1,12,13,14,15,16,17,18,19,20,22,21,23,24,25,26/F:m/rA:41nCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHH/rB:;;d2;s2;d3;s3;;d8;;;;s1s4d10;d5s10;s6d11;d7s11;s8d12;s9;;t1;s12d18;s18;s14s19;s15s19;d19;s16s17;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s22;s23;s24;/rC:6.9448,-.7728,0;7.8036,-3.2778,0;.8606,-3.2654,0;7.8036,-2.2778,0;6.9316,-3.7779,0;1.7273,-3.7642,0;.862,-2.2602,0;;-.8675,.4975,0;6.0685,-2.2729,0;2.597,-2.2627,0;.8675,1.5027,0;6.9405,-1.7728,0;6.0597,-3.278,0;2.5956,-3.2679,0;1.7303,-1.7538,0;.8675,.4975,0;-.8675,1.5027,0;4.3276,-3.2729,0;6.9492,.2272,0;0,2.0104,0;-1.735,2.0001,0;5.1922,-3.7754,0;3.4601,-3.7704,0;4.3305,-2.2729,0;1.7328,-.0038,0;8.2363,-3.5285,0;.4276,-3.5154,0;8.2374,-2.0291,0;6.9317,-4.2779,0;1.7266,-4.2642,0;.4286,-2.0108,0;0,-.5,0;-1.3001,.2469,0;5.637,-2.0203,0;3.0311,-2.0146,0;1.3012,1.7514,0;-2.1673,1.7489,0;-1.7365,2.5001,0;5.1907,-4.2754,0;3.4587,-4.2704,0;
Duplicates	CHEMBL5194140
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194140.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194140.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194140.sdf