CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102010 (2162)

Formula C₁₇H₁₄ClN₃O

MW 311.77

InChIKey XEKDGMQDHSZCEB-BDGWVKIONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.22

logP 4.6738

PSA 54.02

MR 88.7434

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 28.93461

PM7_Total_Energy_ev -3397.48886

PM7_Electronic_Energy_ev -23358.94446

PM7_Dipole_Debye 2.75734

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.68

PM7_LUMO_Energy_ev -1.164

PM7_COSMO_Area_square_ang 328.66

PM7_COSMO_Volue_cubic_ang 356.68

PM7_Electron_Affinity_ev 1.164

PM7_Ionization_Energy_ev 8.68

PM7_Energy_Gap_ev 7.516

PM7_Global_Hardness_ev 3.758

PM7_Global_Softness_ev 0.2660989888238425

PM7_Chemical_Potential_ev -4.922

PM7_Electronigativity_ev 4.922

PM7_Back_Donation_Energy_ev -0.9395

PM7_Electrophilicity_ev 3.2232682277807343

OPENEYE_Name 1-[(4-chlorophenyl)methyl]-3-(5-isoquinolyl)urea

SMILES c1cc2cnccc2c(c1)NC(=O)NCc3ccc(cc3)Cl

Canonical_SMILES O=C(Nc1cccc2c1ccnc2)NCc1ccc(cc1)Cl

InChI 1/C17H14ClN3O/c18-14-6-4-12(5-7-14)10-20-17(22)21-16-3-1-2-13-11-19-9-8-15(13)16/h1-9,11H,10H2,(H2,20,21,22)/f/h20-21H

InChI_3D 1S/C17H14ClN3O/c18-14-6-4-12(5-7-14)10-20-17(22)21-16-3-1-2-13-11-19-9-8-15(13)16/h1-9,11H,10H2,(H2,20,21,22)

AuxInfo 1/1/N:1,2,5,3,4,6,7,8,9,17,10,13,11,15,12,14,16,22,18,20,19,21/E:(4,5)(6,7)/F:m/E:m/rA:36nCCCCCCCCCCCCCCCCCNNNOClHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;;d8;;s2s10;s8d11;s3d4;d5s12;s6d7;;s13;s9d10;s14s16;s16s17;d16;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s19;s20;/rC:0,1.0089,0;.8707,1.5185,0;-1.7197,-5.0021,0;-2.5888,-3.5005,0;;-2.5897,-5.5056,0;-3.4588,-4.004,0;2.6039,-.5053,0;3.4805,-.0073,0;2.6125,1.5125,0;1.7414,1.0089,0;1.7371,0,0;-1.7236,-4.0021,0;.8707,-.4993,0;-3.4636,-5.0091,0;.0063,-2.0002,0;-.8581,-3.5011,0;3.4848,1.0014,0;.8718,-1.4993,0;.0073,-3.0002,0;-.8603,-1.5012,0;-4.3291,-5.5101,0;-.4338,1.2576,0;.8707,2.0185,0;-1.286,-5.251,0;-2.5886,-3.0005,0;-.4326,-.2506,0;-2.5876,-6.0056,0;-3.8913,-3.7532,0;2.6011,-1.0053,0;3.9121,-.2597,0;2.614,2.0125,0;-1.1086,-3.0684,0;-.6077,-3.9339,0;1.305,-1.7488,0;.4406,-3.2498,0;

Duplicates CHEMBL102010

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102010.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102010.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102010.sdf

Formula	C₁₇H₁₄ClN₃O
MW	311.77
InChIKey	XEKDGMQDHSZCEB-BDGWVKIONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.22
logP	4.6738
PSA	54.02
MR	88.7434
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	28.93461
PM7_Total_Energy_ev	-3397.48886
PM7_Electronic_Energy_ev	-23358.94446
PM7_Dipole_Debye	2.75734
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.68
PM7_LUMO_Energy_ev	-1.164
PM7_COSMO_Area_square_ang	328.66
PM7_COSMO_Volue_cubic_ang	356.68
PM7_Electron_Affinity_ev	1.164
PM7_Ionization_Energy_ev	8.68
PM7_Energy_Gap_ev	7.516
PM7_Global_Hardness_ev	3.758
PM7_Global_Softness_ev	0.2660989888238425
PM7_Chemical_Potential_ev	-4.922
PM7_Electronigativity_ev	4.922
PM7_Back_Donation_Energy_ev	-0.9395
PM7_Electrophilicity_ev	3.2232682277807343
OPENEYE_Name	1-[(4-chlorophenyl)methyl]-3-(5-isoquinolyl)urea
SMILES	c1cc2cnccc2c(c1)NC(=O)NCc3ccc(cc3)Cl
Canonical_SMILES	O=C(Nc1cccc2c1ccnc2)NCc1ccc(cc1)Cl
InChI	1/C17H14ClN3O/c18-14-6-4-12(5-7-14)10-20-17(22)21-16-3-1-2-13-11-19-9-8-15(13)16/h1-9,11H,10H2,(H2,20,21,22)/f/h20-21H
InChI_3D	1S/C17H14ClN3O/c18-14-6-4-12(5-7-14)10-20-17(22)21-16-3-1-2-13-11-19-9-8-15(13)16/h1-9,11H,10H2,(H2,20,21,22)
AuxInfo	1/1/N:1,2,5,3,4,6,7,8,9,17,10,13,11,15,12,14,16,22,18,20,19,21/E:(4,5)(6,7)/F:m/E:m/rA:36nCCCCCCCCCCCCCCCCCNNNOClHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;;d8;;s2s10;s8d11;s3d4;d5s12;s6d7;;s13;s9d10;s14s16;s16s17;d16;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s19;s20;/rC:0,1.0089,0;.8707,1.5185,0;-1.7197,-5.0021,0;-2.5888,-3.5005,0;;-2.5897,-5.5056,0;-3.4588,-4.004,0;2.6039,-.5053,0;3.4805,-.0073,0;2.6125,1.5125,0;1.7414,1.0089,0;1.7371,0,0;-1.7236,-4.0021,0;.8707,-.4993,0;-3.4636,-5.0091,0;.0063,-2.0002,0;-.8581,-3.5011,0;3.4848,1.0014,0;.8718,-1.4993,0;.0073,-3.0002,0;-.8603,-1.5012,0;-4.3291,-5.5101,0;-.4338,1.2576,0;.8707,2.0185,0;-1.286,-5.251,0;-2.5886,-3.0005,0;-.4326,-.2506,0;-2.5876,-6.0056,0;-3.8913,-3.7532,0;2.6011,-1.0053,0;3.9121,-.2597,0;2.614,2.0125,0;-1.1086,-3.0684,0;-.6077,-3.9339,0;1.305,-1.7488,0;.4406,-3.2498,0;
Duplicates	CHEMBL102010
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102010.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102010.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102010.sdf