CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104757 (4952)

Formula C₁₇H₁₃Cl₂N₃O

MW 346.22

InChIKey FPXVGKUJIUMJOK-XBTAAFKLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 23

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 3.83

logP 5.3272

PSA 54.02

MR 93.7534

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 22.62048

PM7_Total_Energy_ev -3650.90119

PM7_Electronic_Energy_ev -25326.25061

PM7_Dipole_Debye 4.3183

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.712

PM7_LUMO_Energy_ev -1.189

PM7_COSMO_Area_square_ang 346.01

PM7_COSMO_Volue_cubic_ang 380.42

PM7_Electron_Affinity_ev 1.189

PM7_Ionization_Energy_ev 8.712

PM7_Energy_Gap_ev 7.523

PM7_Global_Hardness_ev 3.7615

PM7_Global_Softness_ev 0.2658513890735079

PM7_Chemical_Potential_ev -4.9505

PM7_Electronigativity_ev 4.9505

PM7_Back_Donation_Energy_ev -0.940375

PM7_Electrophilicity_ev 3.2576698458061943

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

SMILES c1cc2cnccc2c(c1)NC(=O)NCc3ccc(c(c3)Cl)Cl

Canonical_SMILES O=C(Nc1cccc2c1ccnc2)NCc1ccc(c(c1)Cl)Cl

InChI 1/C17H13Cl2N3O/c18-14-5-4-11(8-15(14)19)9-21-17(23)22-16-3-1-2-12-10-20-7-6-13(12)16/h1-8,10H,9H2,(H2,21,22,23)/f/h21-22H

InChI_3D 1S/C17H13Cl2N3O/c18-14-5-4-11(8-15(14)19)9-21-17(23)22-16-3-1-2-12-10-20-7-6-13(12)16/h1-8,10H,9H2,(H2,21,22,23)

AuxInfo 1/1/N:1,2,4,3,5,6,8,7,17,9,12,10,11,14,15,13,16,22,23,18,20,19,21/F:m/rA:36nCCCCCCCCCCCCCCCCCNNNOClClHHHHHHHHHHHHH/rB:d1;;s1;d3;;;d6;;s2s9;s6d10;s3d7;d4s11;s5;s7d14;;s12;s8d9;s13s16;s16s17;d16;s14;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s19;s20;/rC:0,1.0089,0;.8707,1.5185,0;-1.724,-5.0021,0;;-2.5873,-5.5068,0;2.6039,-.5053,0;-2.5954,-3.5017,0;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;-3.4591,-5.0064,0;-3.4676,-4.0013,0;.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;-4.3224,-5.5111,0;-4.3349,-3.5035,0;-.4338,1.2576,0;.8707,2.0185,0;-1.2904,-5.251,0;-.4326,-.2506,0;-2.5854,-6.0068,0;2.6011,-1.0053,0;-2.5952,-3.0017,0;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 CHEMBL104757

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104757.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104757.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104757.sdf

Formula	C₁₇H₁₃Cl₂N₃O
MW	346.22
InChIKey	FPXVGKUJIUMJOK-XBTAAFKLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	23
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	3.83
logP	5.3272
PSA	54.02
MR	93.7534
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	22.62048
PM7_Total_Energy_ev	-3650.90119
PM7_Electronic_Energy_ev	-25326.25061
PM7_Dipole_Debye	4.3183
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.712
PM7_LUMO_Energy_ev	-1.189
PM7_COSMO_Area_square_ang	346.01
PM7_COSMO_Volue_cubic_ang	380.42
PM7_Electron_Affinity_ev	1.189
PM7_Ionization_Energy_ev	8.712
PM7_Energy_Gap_ev	7.523
PM7_Global_Hardness_ev	3.7615
PM7_Global_Softness_ev	0.2658513890735079
PM7_Chemical_Potential_ev	-4.9505
PM7_Electronigativity_ev	4.9505
PM7_Back_Donation_Energy_ev	-0.940375
PM7_Electrophilicity_ev	3.2576698458061943
OPENEYE_Name	1-[(3,4-dichlorophenyl)methyl]-3-(5-isoquinolyl)urea
SMILES	c1cc2cnccc2c(c1)NC(=O)NCc3ccc(c(c3)Cl)Cl
Canonical_SMILES	O=C(Nc1cccc2c1ccnc2)NCc1ccc(c(c1)Cl)Cl
InChI	1/C17H13Cl2N3O/c18-14-5-4-11(8-15(14)19)9-21-17(23)22-16-3-1-2-12-10-20-7-6-13(12)16/h1-8,10H,9H2,(H2,21,22,23)/f/h21-22H
InChI_3D	1S/C17H13Cl2N3O/c18-14-5-4-11(8-15(14)19)9-21-17(23)22-16-3-1-2-12-10-20-7-6-13(12)16/h1-8,10H,9H2,(H2,21,22,23)
AuxInfo	1/1/N:1,2,4,3,5,6,8,7,17,9,12,10,11,14,15,13,16,22,23,18,20,19,21/F:m/rA:36nCCCCCCCCCCCCCCCCCNNNOClClHHHHHHHHHHHHH/rB:d1;;s1;d3;;;d6;;s2s9;s6d10;s3d7;d4s11;s5;s7d14;;s12;s8d9;s13s16;s16s17;d16;s14;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s19;s20;/rC:0,1.0089,0;.8707,1.5185,0;-1.724,-5.0021,0;;-2.5873,-5.5068,0;2.6039,-.5053,0;-2.5954,-3.5017,0;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;-3.4591,-5.0064,0;-3.4676,-4.0013,0;.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;-4.3224,-5.5111,0;-4.3349,-3.5035,0;-.4338,1.2576,0;.8707,2.0185,0;-1.2904,-5.251,0;-.4326,-.2506,0;-2.5854,-6.0068,0;2.6011,-1.0053,0;-2.5952,-3.0017,0;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	CHEMBL104757
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104757.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104757.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104757.sdf