CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105101 (5301)

Formula C₁₈H₁₅ClN₂O

MW 310.78

InChIKey QYRNGWCQDWNOSH-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.53

logP 4.5325

PSA 41.99

MR 90.3597

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 13.55728

PM7_Total_Energy_ev -3347.85153

PM7_Electronic_Energy_ev -24824.14348

PM7_Dipole_Debye 3.33257

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.655

PM7_LUMO_Energy_ev -1.113

PM7_COSMO_Area_square_ang 305.72

PM7_COSMO_Volue_cubic_ang 369.86

PM7_Electron_Affinity_ev 1.113

PM7_Ionization_Energy_ev 8.655

PM7_Energy_Gap_ev 7.542

PM7_Global_Hardness_ev 3.771

PM7_Global_Softness_ev 0.26518164942985945

PM7_Chemical_Potential_ev -4.884

PM7_Electronigativity_ev 4.884

PM7_Back_Donation_Energy_ev -0.94275

PM7_Electrophilicity_ev 3.1627494033412886

OPENEYE_Name 3-(4-chlorophenyl)-~{N}-(5-isoquinolyl)propanamide

SMILES c1cc2cnccc2c(c1)NC(=O)CCc3ccc(cc3)Cl

Canonical_SMILES O=C(Nc1cccc2c1ccnc2)CCc1ccc(cc1)Cl

InChI 1/C18H15ClN2O/c19-15-7-4-13(5-8-15)6-9-18(22)21-17-3-1-2-14-12-20-11-10-16(14)17/h1-5,7-8,10-12H,6,9H2,(H,21,22)/f/h21H

InChI_3D 1S/C18H15ClN2O/c19-15-7-4-13(5-8-15)6-9-18(22)21-17-3-1-2-14-12-20-11-10-16(14)17/h1-5,7-8,10-12H,6,9H2,(H,21,22)

AuxInfo 1/1/N:1,2,5,3,4,17,6,7,18,8,9,10,13,11,15,12,14,16,22,19,20,21/E:(4,5)(7,8)/F:m/E:m/rA:37nCCCCCCCCCCCCCCCCCCNNOClHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;;d8;;s2s10;s8d11;s3d4;d5s12;s6d7;;s13;s16s17;s9d10;s14s16;d16;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s18;s18;s20;/rC:0,1.0089,0;.8707,1.5185,0;-.8575,-5.4987,0;.8775,-5.4968,0;;-.8564,-6.5038,0;.8786,-6.502,0;2.6039,-.5053,0;3.4805,-.0073,0;2.6125,1.5125,0;1.7414,1.0089,0;1.7371,0,0;.0095,-5.0002,0;.8707,-.4993,0;.0116,-7.0106,0;.0063,-2.0002,0;.0084,-4.0002,0;.0073,-3.0002,0;3.4848,1.0014,0;.8718,-1.4993,0;-.8603,-1.5012,0;.0127,-8.0106,0;-.4338,1.2576,0;.8707,2.0185,0;-1.2904,-5.2485,0;1.3099,-5.2457,0;-.4326,-.2506,0;-1.2899,-6.753,0;1.3126,-6.7503,0;2.6011,-1.0053,0;3.9121,-.2597,0;2.614,2.0125,0;.5084,-3.9997,0;-.4916,-4.0008,0;-.4927,-3.0008,0;.5073,-2.9997,0;1.305,-1.7488,0;

Duplicates CHEMBL105101

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105101.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105101.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105101.sdf

Formula	C₁₈H₁₅ClN₂O
MW	310.78
InChIKey	QYRNGWCQDWNOSH-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.53
logP	4.5325
PSA	41.99
MR	90.3597
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	13.55728
PM7_Total_Energy_ev	-3347.85153
PM7_Electronic_Energy_ev	-24824.14348
PM7_Dipole_Debye	3.33257
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.655
PM7_LUMO_Energy_ev	-1.113
PM7_COSMO_Area_square_ang	305.72
PM7_COSMO_Volue_cubic_ang	369.86
PM7_Electron_Affinity_ev	1.113
PM7_Ionization_Energy_ev	8.655
PM7_Energy_Gap_ev	7.542
PM7_Global_Hardness_ev	3.771
PM7_Global_Softness_ev	0.26518164942985945
PM7_Chemical_Potential_ev	-4.884
PM7_Electronigativity_ev	4.884
PM7_Back_Donation_Energy_ev	-0.94275
PM7_Electrophilicity_ev	3.1627494033412886
OPENEYE_Name	3-(4-chlorophenyl)-~{N}-(5-isoquinolyl)propanamide
SMILES	c1cc2cnccc2c(c1)NC(=O)CCc3ccc(cc3)Cl
Canonical_SMILES	O=C(Nc1cccc2c1ccnc2)CCc1ccc(cc1)Cl
InChI	1/C18H15ClN2O/c19-15-7-4-13(5-8-15)6-9-18(22)21-17-3-1-2-14-12-20-11-10-16(14)17/h1-5,7-8,10-12H,6,9H2,(H,21,22)/f/h21H
InChI_3D	1S/C18H15ClN2O/c19-15-7-4-13(5-8-15)6-9-18(22)21-17-3-1-2-14-12-20-11-10-16(14)17/h1-5,7-8,10-12H,6,9H2,(H,21,22)
AuxInfo	1/1/N:1,2,5,3,4,17,6,7,18,8,9,10,13,11,15,12,14,16,22,19,20,21/E:(4,5)(7,8)/F:m/E:m/rA:37nCCCCCCCCCCCCCCCCCCNNOClHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;;d8;;s2s10;s8d11;s3d4;d5s12;s6d7;;s13;s16s17;s9d10;s14s16;d16;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s18;s18;s20;/rC:0,1.0089,0;.8707,1.5185,0;-.8575,-5.4987,0;.8775,-5.4968,0;;-.8564,-6.5038,0;.8786,-6.502,0;2.6039,-.5053,0;3.4805,-.0073,0;2.6125,1.5125,0;1.7414,1.0089,0;1.7371,0,0;.0095,-5.0002,0;.8707,-.4993,0;.0116,-7.0106,0;.0063,-2.0002,0;.0084,-4.0002,0;.0073,-3.0002,0;3.4848,1.0014,0;.8718,-1.4993,0;-.8603,-1.5012,0;.0127,-8.0106,0;-.4338,1.2576,0;.8707,2.0185,0;-1.2904,-5.2485,0;1.3099,-5.2457,0;-.4326,-.2506,0;-1.2899,-6.753,0;1.3126,-6.7503,0;2.6011,-1.0053,0;3.9121,-.2597,0;2.614,2.0125,0;.5084,-3.9997,0;-.4916,-4.0008,0;-.4927,-3.0008,0;.5073,-2.9997,0;1.305,-1.7488,0;
Duplicates	CHEMBL105101
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105101.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105101.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105101.sdf