CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103590 (3699)

Formula C₁₈H₁₅Cl₂N₃O

MW 360.24

InChIKey DYLGBLIADBFOMY-PDJAEHLQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 6

Unbranched_Chain 3

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 3.92

logP 5.3697

PSA 54.02

MR 98.5604

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 15.15159

PM7_Total_Energy_ev -3800.92529

PM7_Electronic_Energy_ev -27711.57545

PM7_Dipole_Debye 4.65409

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.66

PM7_LUMO_Energy_ev -1.14

PM7_COSMO_Area_square_ang 356.49

PM7_COSMO_Volue_cubic_ang 406.88

PM7_Electron_Affinity_ev 1.14

PM7_Ionization_Energy_ev 8.66

PM7_Energy_Gap_ev 7.52

PM7_Global_Hardness_ev 3.76

PM7_Global_Softness_ev 0.26595744680851063

PM7_Chemical_Potential_ev -4.9

PM7_Electronigativity_ev 4.9

PM7_Back_Donation_Energy_ev -0.94

PM7_Electrophilicity_ev 3.19281914893617

OPENEYE_Name 1-[2-(3,4-dichlorophenyl)ethyl]-3-(5-isoquinolyl)urea

SMILES c1cc2cnccc2c(c1)NC(=O)NCCc3ccc(c(c3)Cl)Cl

Canonical_SMILES O=C(Nc1cccc2c1ccnc2)NCCc1ccc(c(c1)Cl)Cl

InChI 1/C18H15Cl2N3O/c19-15-5-4-12(10-16(15)20)6-9-22-18(24)23-17-3-1-2-13-11-21-8-7-14(13)17/h1-5,7-8,10-11H,6,9H2,(H2,22,23,24)/f/h22-23H

InChI_3D 1S/C18H15Cl2N3O/c19-15-5-4-12(10-16(15)20)6-9-22-18(24)23-17-3-1-2-13-11-21-8-7-14(13)17/h1-5,7-8,10-11H,6,9H2,(H2,22,23,24)

AuxInfo 1/1/N:1,2,4,3,5,17,6,8,18,7,9,12,10,11,14,15,13,16,23,24,19,21,20,22/F:m/rA:39nCCCCCCCCCCCCCCCCCCNNNOClClHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;d6;;s2s9;s6d10;s3d7;d4s11;s5;s7d14;;s12;s17;s8d9;s13s16;s16s18;d16;s14;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s18;s20;s21;/rC:0,1.0089,0;.8707,1.5185,0;-2.5895,-5.503,0;;-3.4528,-6.0077,0;2.6039,-.5053,0;-3.4609,-4.0026,0;3.4805,-.0073,0;2.6125,1.5125,0;1.7414,1.0089,0;1.7371,0,0;-2.5891,-4.503,0;.8707,-.4993,0;-4.3246,-5.5073,0;-4.3331,-4.5022,0;.0063,-2.0002,0;-1.7236,-4.0021,0;-.8581,-3.5011,0;3.4848,1.0014,0;.8718,-1.4993,0;.0073,-3.0002,0;-.8603,-1.5012,0;-5.1879,-6.0121,0;-5.2004,-4.0044,0;-.4338,1.2576,0;.8707,2.0185,0;-2.1559,-5.7519,0;-.4326,-.2506,0;-3.4508,-6.5077,0;2.6011,-1.0053,0;-3.4607,-3.5026,0;3.9121,-.2597,0;2.614,2.0125,0;-1.9741,-3.5693,0;-1.4732,-4.4348,0;-1.1086,-3.0684,0;-.6077,-3.9339,0;1.305,-1.7488,0;.4406,-3.2498,0;

Duplicates CHEMBL103590

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103590.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103590.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103590.sdf

Formula	C₁₈H₁₅Cl₂N₃O
MW	360.24
InChIKey	DYLGBLIADBFOMY-PDJAEHLQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	6
Unbranched_Chain	3
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	3.92
logP	5.3697
PSA	54.02
MR	98.5604
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	15.15159
PM7_Total_Energy_ev	-3800.92529
PM7_Electronic_Energy_ev	-27711.57545
PM7_Dipole_Debye	4.65409
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.66
PM7_LUMO_Energy_ev	-1.14
PM7_COSMO_Area_square_ang	356.49
PM7_COSMO_Volue_cubic_ang	406.88
PM7_Electron_Affinity_ev	1.14
PM7_Ionization_Energy_ev	8.66
PM7_Energy_Gap_ev	7.52
PM7_Global_Hardness_ev	3.76
PM7_Global_Softness_ev	0.26595744680851063
PM7_Chemical_Potential_ev	-4.9
PM7_Electronigativity_ev	4.9
PM7_Back_Donation_Energy_ev	-0.94
PM7_Electrophilicity_ev	3.19281914893617
OPENEYE_Name	1-[2-(3,4-dichlorophenyl)ethyl]-3-(5-isoquinolyl)urea
SMILES	c1cc2cnccc2c(c1)NC(=O)NCCc3ccc(c(c3)Cl)Cl
Canonical_SMILES	O=C(Nc1cccc2c1ccnc2)NCCc1ccc(c(c1)Cl)Cl
InChI	1/C18H15Cl2N3O/c19-15-5-4-12(10-16(15)20)6-9-22-18(24)23-17-3-1-2-13-11-21-8-7-14(13)17/h1-5,7-8,10-11H,6,9H2,(H2,22,23,24)/f/h22-23H
InChI_3D	1S/C18H15Cl2N3O/c19-15-5-4-12(10-16(15)20)6-9-22-18(24)23-17-3-1-2-13-11-21-8-7-14(13)17/h1-5,7-8,10-11H,6,9H2,(H2,22,23,24)
AuxInfo	1/1/N:1,2,4,3,5,17,6,8,18,7,9,12,10,11,14,15,13,16,23,24,19,21,20,22/F:m/rA:39nCCCCCCCCCCCCCCCCCCNNNOClClHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;d6;;s2s9;s6d10;s3d7;d4s11;s5;s7d14;;s12;s17;s8d9;s13s16;s16s18;d16;s14;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s18;s20;s21;/rC:0,1.0089,0;.8707,1.5185,0;-2.5895,-5.503,0;;-3.4528,-6.0077,0;2.6039,-.5053,0;-3.4609,-4.0026,0;3.4805,-.0073,0;2.6125,1.5125,0;1.7414,1.0089,0;1.7371,0,0;-2.5891,-4.503,0;.8707,-.4993,0;-4.3246,-5.5073,0;-4.3331,-4.5022,0;.0063,-2.0002,0;-1.7236,-4.0021,0;-.8581,-3.5011,0;3.4848,1.0014,0;.8718,-1.4993,0;.0073,-3.0002,0;-.8603,-1.5012,0;-5.1879,-6.0121,0;-5.2004,-4.0044,0;-.4338,1.2576,0;.8707,2.0185,0;-2.1559,-5.7519,0;-.4326,-.2506,0;-3.4508,-6.5077,0;2.6011,-1.0053,0;-3.4607,-3.5026,0;3.9121,-.2597,0;2.614,2.0125,0;-1.9741,-3.5693,0;-1.4732,-4.4348,0;-1.1086,-3.0684,0;-.6077,-3.9339,0;1.305,-1.7488,0;.4406,-3.2498,0;
Duplicates	CHEMBL103590
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103590.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103590.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103590.sdf