CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186320 (2528168)

Formula C₁₆H₁₁ClN₂O

MW 282.73

InChIKey HTYQVBZLBAEXER-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 33

Rotat_Bonds 3

Unbranched_Chain 1

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 4.08

logP 4.2135

PSA 41.99

MR 80.9672

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 35.20736

PM7_Total_Energy_ev -3047.56425

PM7_Electronic_Energy_ev -20199.17903

PM7_Dipole_Debye 5.60973

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.519

PM7_LUMO_Energy_ev -1.148

PM7_COSMO_Area_square_ang 291.92

PM7_COSMO_Volue_cubic_ang 318.61

PM7_Electron_Affinity_ev 1.148

PM7_Ionization_Energy_ev 8.519

PM7_Energy_Gap_ev 7.371

PM7_Global_Hardness_ev 3.6855

PM7_Global_Softness_ev 0.271333604666938

PM7_Chemical_Potential_ev -4.8335

PM7_Electronigativity_ev 4.8335

PM7_Back_Donation_Energy_ev -0.921375

PM7_Electrophilicity_ev 3.169545821462488

OPENEYE_Name 2-chloro-~{N}-(1-naphthyl)pyridine-3-carboxamide

SMILES c1ccc2c(c1)cccc2NC(=O)c3cccnc3Cl

Canonical_SMILES O=C(c1cccnc1Cl)Nc1cccc2c1cccc2

InChI 1/C16H11ClN2O/c17-15-13(8-4-10-18-15)16(20)19-14-9-3-6-11-5-1-2-7-12(11)14/h1-10H,(H,19,20)/f/h19H

InChI_3D 1S/C16H11ClN2O/c17-15-13(8-4-10-18-15)16(20)19-14-9-3-6-11-5-1-2-7-12(11)14/h1-10H,(H,19,20)

AuxInfo 1/1/N:1,2,3,4,5,7,6,8,9,10,11,12,13,14,15,16,20,17,18,19/F:m/rA:31nCCCCCCCCCCCCCCCCNNOClHHHHHHHHHHH/rB:d1;;;s1;s2;d3;d4;s3;s4;d5s7;d6s11;s8;d9s12;d13;s13;d10s15;s14s16;d16;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;/rC:6.0734,1.4934,0;5.2018,1.9952,0;4.3378,-1.5169,0;-.8675,.4975,0;6.0718,.4929,0;4.3287,1.4964,0;5.2066,-1.012,0;;3.4668,-1.0139,0;-.8675,1.5027,0;5.2067,-.012,0;4.3358,.4909,0;.8675,.4975,0;3.4648,-.0063,0;.8675,1.5027,0;1.7328,-.0038,0;0,2.0104,0;2.5995,.495,0;1.7313,-1.0038,0;1.735,2.0001,0;6.5065,1.7433,0;5.2027,2.4952,0;4.3384,-2.0169,0;-1.3001,.2469,0;6.5052,.2436,0;3.8954,1.7459,0;5.64,-1.2615,0;0,-.5,0;3.0341,-1.2644,0;-1.3012,1.7514,0;2.6003,.995,0;

Duplicates CHEMBL5186320

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186320.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186320.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186320.sdf

Formula	C₁₆H₁₁ClN₂O
MW	282.73
InChIKey	HTYQVBZLBAEXER-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	33
Rotat_Bonds	3
Unbranched_Chain	1
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	4.08
logP	4.2135
PSA	41.99
MR	80.9672
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	35.20736
PM7_Total_Energy_ev	-3047.56425
PM7_Electronic_Energy_ev	-20199.17903
PM7_Dipole_Debye	5.60973
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.519
PM7_LUMO_Energy_ev	-1.148
PM7_COSMO_Area_square_ang	291.92
PM7_COSMO_Volue_cubic_ang	318.61
PM7_Electron_Affinity_ev	1.148
PM7_Ionization_Energy_ev	8.519
PM7_Energy_Gap_ev	7.371
PM7_Global_Hardness_ev	3.6855
PM7_Global_Softness_ev	0.271333604666938
PM7_Chemical_Potential_ev	-4.8335
PM7_Electronigativity_ev	4.8335
PM7_Back_Donation_Energy_ev	-0.921375
PM7_Electrophilicity_ev	3.169545821462488
OPENEYE_Name	2-chloro-~{N}-(1-naphthyl)pyridine-3-carboxamide
SMILES	c1ccc2c(c1)cccc2NC(=O)c3cccnc3Cl
Canonical_SMILES	O=C(c1cccnc1Cl)Nc1cccc2c1cccc2
InChI	1/C16H11ClN2O/c17-15-13(8-4-10-18-15)16(20)19-14-9-3-6-11-5-1-2-7-12(11)14/h1-10H,(H,19,20)/f/h19H
InChI_3D	1S/C16H11ClN2O/c17-15-13(8-4-10-18-15)16(20)19-14-9-3-6-11-5-1-2-7-12(11)14/h1-10H,(H,19,20)
AuxInfo	1/1/N:1,2,3,4,5,7,6,8,9,10,11,12,13,14,15,16,20,17,18,19/F:m/rA:31nCCCCCCCCCCCCCCCCNNOClHHHHHHHHHHH/rB:d1;;;s1;s2;d3;d4;s3;s4;d5s7;d6s11;s8;d9s12;d13;s13;d10s15;s14s16;d16;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;/rC:6.0734,1.4934,0;5.2018,1.9952,0;4.3378,-1.5169,0;-.8675,.4975,0;6.0718,.4929,0;4.3287,1.4964,0;5.2066,-1.012,0;;3.4668,-1.0139,0;-.8675,1.5027,0;5.2067,-.012,0;4.3358,.4909,0;.8675,.4975,0;3.4648,-.0063,0;.8675,1.5027,0;1.7328,-.0038,0;0,2.0104,0;2.5995,.495,0;1.7313,-1.0038,0;1.735,2.0001,0;6.5065,1.7433,0;5.2027,2.4952,0;4.3384,-2.0169,0;-1.3001,.2469,0;6.5052,.2436,0;3.8954,1.7459,0;5.64,-1.2615,0;0,-.5,0;3.0341,-1.2644,0;-1.3012,1.7514,0;2.6003,.995,0;
Duplicates	CHEMBL5186320
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186320.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186320.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186320.sdf