CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105860 (6110)

Formula C₁₉H₁₄N₄O₂

MW 330.35

InChIKey CAQZWGRYGGXKQE-PDJAEHLQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.75

logP 4.53558

PSA 87.04

MR 94.1894

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 45.32612

PM7_Total_Energy_ev -3856.50548

PM7_Electronic_Energy_ev -27871.34759

PM7_Dipole_Debye 10.04754

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.231

PM7_LUMO_Energy_ev -1.117

PM7_COSMO_Area_square_ang 356.55

PM7_COSMO_Volue_cubic_ang 386.44

PM7_Electron_Affinity_ev 1.117

PM7_Ionization_Energy_ev 9.231

PM7_Energy_Gap_ev 8.114

PM7_Global_Hardness_ev 4.057

PM7_Global_Softness_ev 0.24648755237860487

PM7_Chemical_Potential_ev -5.174

PM7_Electronigativity_ev 5.174

PM7_Back_Donation_Energy_ev -1.01425

PM7_Electrophilicity_ev 3.2992699038698547

OPENEYE_Name 1-(5-cyano-2-phenoxy-phenyl)-3-(3-pyridyl)urea

SMILES C(#N)c1ccc(c(c1)NC(=O)Nc2cccnc2)Oc3ccccc3

Canonical_SMILES N#Cc1ccc(c(c1)NC(=O)Nc1cccnc1)Oc1ccccc1

InChI 1/C19H14N4O2/c20-12-14-8-9-18(25-16-6-2-1-3-7-16)17(11-14)23-19(24)22-15-5-4-10-21-13-15/h1-11,13H,(H2,22,23,24)/f/h22-23H

InChI_3D 1S/C19H14N4O2/c20-12-14-8-9-18(25-16-6-2-1-3-7-16)17(11-14)23-19(24)22-15-5-4-10-21-13-15/h1-11,13H,(H2,22,23,24)

AuxInfo 1/1/N:2,3,4,5,7,8,9,6,10,12,11,1,13,14,15,17,16,18,19,20,21,22,23,24,25/E:(2,3)(6,7)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHH/rB:;d2;s2;;;d5;s3;d4;d6;;s5;;s1s6d11;s7d13;s11;d8s9;s10d16;;t1;d12s13;s15s19;s16s19;d19;s17s18;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s22;s23;/rC:5.1953,2.9965,0;8.4608,-2.8892,0;8.4622,-1.8892,0;7.5969,-3.3931,0;-.8675,.4975,0;6.0651,1.5003,0;;7.5909,-1.3879,0;6.7257,-2.8918,0;6.0666,.4951,0;4.3301,1.4977,0;-.8675,1.5027,0;.8675,1.5027,0;5.1968,1.9965,0;.8675,.4975,0;4.3316,.4925,0;6.7182,-1.8866,0;5.1999,-.0139,0;2.5995,.495,0;5.1938,3.9965,0;0,2.0104,0;1.7328,-.0038,0;3.4648,-.0063,0;2.601,1.495,0;5.2014,-1.0139,0;8.8942,-3.1386,0;8.8952,-1.6392,0;7.5984,-3.8931,0;-1.3001,.2469,0;6.4974,1.7516,0;0,-.5,0;7.5916,-.8879,0;6.2938,-3.1437,0;6.5007,.247,0;3.8971,1.7477,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.7321,-.5038,0;3.4641,-.5063,0;

Duplicates CHEMBL105860

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105860.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105860.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105860.sdf

Formula	C₁₉H₁₄N₄O₂
MW	330.35
InChIKey	CAQZWGRYGGXKQE-PDJAEHLQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.75
logP	4.53558
PSA	87.04
MR	94.1894
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	45.32612
PM7_Total_Energy_ev	-3856.50548
PM7_Electronic_Energy_ev	-27871.34759
PM7_Dipole_Debye	10.04754
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.231
PM7_LUMO_Energy_ev	-1.117
PM7_COSMO_Area_square_ang	356.55
PM7_COSMO_Volue_cubic_ang	386.44
PM7_Electron_Affinity_ev	1.117
PM7_Ionization_Energy_ev	9.231
PM7_Energy_Gap_ev	8.114
PM7_Global_Hardness_ev	4.057
PM7_Global_Softness_ev	0.24648755237860487
PM7_Chemical_Potential_ev	-5.174
PM7_Electronigativity_ev	5.174
PM7_Back_Donation_Energy_ev	-1.01425
PM7_Electrophilicity_ev	3.2992699038698547
OPENEYE_Name	1-(5-cyano-2-phenoxy-phenyl)-3-(3-pyridyl)urea
SMILES	C(#N)c1ccc(c(c1)NC(=O)Nc2cccnc2)Oc3ccccc3
Canonical_SMILES	N#Cc1ccc(c(c1)NC(=O)Nc1cccnc1)Oc1ccccc1
InChI	1/C19H14N4O2/c20-12-14-8-9-18(25-16-6-2-1-3-7-16)17(11-14)23-19(24)22-15-5-4-10-21-13-15/h1-11,13H,(H2,22,23,24)/f/h22-23H
InChI_3D	1S/C19H14N4O2/c20-12-14-8-9-18(25-16-6-2-1-3-7-16)17(11-14)23-19(24)22-15-5-4-10-21-13-15/h1-11,13H,(H2,22,23,24)
AuxInfo	1/1/N:2,3,4,5,7,8,9,6,10,12,11,1,13,14,15,17,16,18,19,20,21,22,23,24,25/E:(2,3)(6,7)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHH/rB:;d2;s2;;;d5;s3;d4;d6;;s5;;s1s6d11;s7d13;s11;d8s9;s10d16;;t1;d12s13;s15s19;s16s19;d19;s17s18;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s22;s23;/rC:5.1953,2.9965,0;8.4608,-2.8892,0;8.4622,-1.8892,0;7.5969,-3.3931,0;-.8675,.4975,0;6.0651,1.5003,0;;7.5909,-1.3879,0;6.7257,-2.8918,0;6.0666,.4951,0;4.3301,1.4977,0;-.8675,1.5027,0;.8675,1.5027,0;5.1968,1.9965,0;.8675,.4975,0;4.3316,.4925,0;6.7182,-1.8866,0;5.1999,-.0139,0;2.5995,.495,0;5.1938,3.9965,0;0,2.0104,0;1.7328,-.0038,0;3.4648,-.0063,0;2.601,1.495,0;5.2014,-1.0139,0;8.8942,-3.1386,0;8.8952,-1.6392,0;7.5984,-3.8931,0;-1.3001,.2469,0;6.4974,1.7516,0;0,-.5,0;7.5916,-.8879,0;6.2938,-3.1437,0;6.5007,.247,0;3.8971,1.7477,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.7321,-.5038,0;3.4641,-.5063,0;
Duplicates	CHEMBL105860
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105860.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105860.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105860.sdf