CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104176 (4319)

Formula C₁₆H₁₁Cl₂N₃O

MW 332.19

InChIKey QTWMJDPXJLVBRO-BDGWVKIONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 35

Rotat_Bonds 4

Unbranched_Chain 1

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 3.78

logP 5.3316

PSA 54.02

MR 90.4844

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 26.11039

PM7_Total_Energy_ev -3501.02388

PM7_Electronic_Energy_ev -23205.77677

PM7_Dipole_Debye 1.95601

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.883

PM7_LUMO_Energy_ev -1.362

PM7_COSMO_Area_square_ang 327

PM7_COSMO_Volue_cubic_ang 355.32

PM7_Electron_Affinity_ev 1.362

PM7_Ionization_Energy_ev 8.883

PM7_Energy_Gap_ev 7.521

PM7_Global_Hardness_ev 3.7605

PM7_Global_Softness_ev 0.26592208482914503

PM7_Chemical_Potential_ev -5.1225

PM7_Electronigativity_ev 5.1225

PM7_Back_Donation_Energy_ev -0.940125

PM7_Electrophilicity_ev 3.4888985839648985

OPENEYE_Name 1-(3,4-dichlorophenyl)-3-(5-isoquinolyl)urea

SMILES c1cc2cnccc2c(c1)NC(=O)Nc3ccc(c(c3)Cl)Cl

Canonical_SMILES O=C(Nc1cccc2c1ccnc2)Nc1ccc(c(c1)Cl)Cl

InChI 1/C16H11Cl2N3O/c17-13-5-4-11(8-14(13)18)20-16(22)21-15-3-1-2-10-9-19-7-6-12(10)15/h1-9H,(H2,20,21,22)/f/h20-21H

InChI_3D 1S/C16H11Cl2N3O/c17-13-5-4-11(8-14(13)18)20-16(22)21-15-3-1-2-10-9-19-7-6-12(10)15/h1-9H,(H2,20,21,22)

AuxInfo 1/1/N:1,2,3,4,5,6,8,7,9,10,12,11,14,15,13,16,21,22,17,18,19,20/F:m/rA:33nCCCCCCCCCCCCCCCCNNNOClClHHHHHHHHHHH/rB:d1;s1;;d4;;;d6;;s2s9;s6d10;s4d7;d3s11;s5;s7d14;;s8d9;s12s16;s13s16;d16;s14;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s19;/rC:0,1.0089,0;.8707,1.5185,0;;-1.7255,-3.0033,0;-2.5931,-3.5005,0;2.6039,-.5053,0;-.8585,-4.5064,0;3.4805,-.0073,0;2.6125,1.5125,0;1.7414,1.0089,0;1.7371,0,0;-.8581,-3.5011,0;.8707,-.4993,0;-2.5935,-4.5057,0;-1.7262,-5.0137,0;.0063,-2.0002,0;3.4848,1.0014,0;.0073,-3.0002,0;.8718,-1.4993,0;-.8603,-1.5012,0;-3.4612,-5.0028,0;-1.7266,-6.0137,0;-.4338,1.2576,0;.8707,2.0185,0;-.4326,-.2506,0;-1.7253,-2.5033,0;-3.0257,-3.2497,0;2.6011,-1.0053,0;-.4249,-4.7552,0;3.9121,-.2597,0;2.614,2.0125,0;.4406,-3.2498,0;1.305,-1.7488,0;

Duplicates CHEMBL104176

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104176.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104176.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104176.sdf

Formula	C₁₆H₁₁Cl₂N₃O
MW	332.19
InChIKey	QTWMJDPXJLVBRO-BDGWVKIONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	35
Rotat_Bonds	4
Unbranched_Chain	1
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	3.78
logP	5.3316
PSA	54.02
MR	90.4844
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	26.11039
PM7_Total_Energy_ev	-3501.02388
PM7_Electronic_Energy_ev	-23205.77677
PM7_Dipole_Debye	1.95601
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.883
PM7_LUMO_Energy_ev	-1.362
PM7_COSMO_Area_square_ang	327
PM7_COSMO_Volue_cubic_ang	355.32
PM7_Electron_Affinity_ev	1.362
PM7_Ionization_Energy_ev	8.883
PM7_Energy_Gap_ev	7.521
PM7_Global_Hardness_ev	3.7605
PM7_Global_Softness_ev	0.26592208482914503
PM7_Chemical_Potential_ev	-5.1225
PM7_Electronigativity_ev	5.1225
PM7_Back_Donation_Energy_ev	-0.940125
PM7_Electrophilicity_ev	3.4888985839648985
OPENEYE_Name	1-(3,4-dichlorophenyl)-3-(5-isoquinolyl)urea
SMILES	c1cc2cnccc2c(c1)NC(=O)Nc3ccc(c(c3)Cl)Cl
Canonical_SMILES	O=C(Nc1cccc2c1ccnc2)Nc1ccc(c(c1)Cl)Cl
InChI	1/C16H11Cl2N3O/c17-13-5-4-11(8-14(13)18)20-16(22)21-15-3-1-2-10-9-19-7-6-12(10)15/h1-9H,(H2,20,21,22)/f/h20-21H
InChI_3D	1S/C16H11Cl2N3O/c17-13-5-4-11(8-14(13)18)20-16(22)21-15-3-1-2-10-9-19-7-6-12(10)15/h1-9H,(H2,20,21,22)
AuxInfo	1/1/N:1,2,3,4,5,6,8,7,9,10,12,11,14,15,13,16,21,22,17,18,19,20/F:m/rA:33nCCCCCCCCCCCCCCCCNNNOClClHHHHHHHHHHH/rB:d1;s1;;d4;;;d6;;s2s9;s6d10;s4d7;d3s11;s5;s7d14;;s8d9;s12s16;s13s16;d16;s14;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s19;/rC:0,1.0089,0;.8707,1.5185,0;;-1.7255,-3.0033,0;-2.5931,-3.5005,0;2.6039,-.5053,0;-.8585,-4.5064,0;3.4805,-.0073,0;2.6125,1.5125,0;1.7414,1.0089,0;1.7371,0,0;-.8581,-3.5011,0;.8707,-.4993,0;-2.5935,-4.5057,0;-1.7262,-5.0137,0;.0063,-2.0002,0;3.4848,1.0014,0;.0073,-3.0002,0;.8718,-1.4993,0;-.8603,-1.5012,0;-3.4612,-5.0028,0;-1.7266,-6.0137,0;-.4338,1.2576,0;.8707,2.0185,0;-.4326,-.2506,0;-1.7253,-2.5033,0;-3.0257,-3.2497,0;2.6011,-1.0053,0;-.4249,-4.7552,0;3.9121,-.2597,0;2.614,2.0125,0;.4406,-3.2498,0;1.305,-1.7488,0;
Duplicates	CHEMBL104176
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104176.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104176.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104176.sdf