CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187222 (2529119)

Formula C₂₁H₁₄ClNO₂

MW 347.8

InChIKey LNXLCDDJVRTQPL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.48

logP 5.11828

PSA 50.09

MR 97.9695

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 23.23424

PM7_Total_Energy_ev -3810.42106

PM7_Electronic_Energy_ev -26954.70816

PM7_Dipole_Debye 5.86452

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.593

PM7_LUMO_Energy_ev -1.264

PM7_COSMO_Area_square_ang 371.59

PM7_COSMO_Volue_cubic_ang 406.49

PM7_Electron_Affinity_ev 1.264

PM7_Ionization_Energy_ev 9.593

PM7_Energy_Gap_ev 8.329

PM7_Global_Hardness_ev 4.1645

PM7_Global_Softness_ev 0.24012486492976348

PM7_Chemical_Potential_ev -5.4285

PM7_Electronigativity_ev 5.4285

PM7_Back_Donation_Energy_ev -1.041125

PM7_Electrophilicity_ev 3.538073268099412

OPENEYE_Name 3-[4-(3-chlorobenzoyl)phenyl]-5-methoxy-benzonitrile

SMILES C(#N)c1cc(cc(c1)OC)c2ccc(cc2)C(=O)c3cccc(c3)Cl

Canonical_SMILES COc1cc(C#N)cc(c1)c1ccc(cc1)C(=O)c1cccc(c1)Cl

InChI 1/C21H14ClNO2/c1-25-20-10-14(13-23)9-18(12-20)15-5-7-16(8-6-15)21(24)17-3-2-4-19(22)11-17/h2-12H,1H3

InChI_3D 1S/C21H14ClNO2/c1-25-20-10-14(13-23)9-18(12-20)15-5-7-16(8-6-15)21(24)17-3-2-4-19(22)11-17/h2-12H,1H3

AuxInfo 1/0/N:21,2,5,8,3,4,6,7,9,10,12,11,1,13,14,16,17,15,19,18,20,25,22,23,24/E:(5,6)(7,8)/rA:39nCCCCCCCCCCCCCCCCCCCCCNOOClHHHHHHHHHHHHHH/rB:;;;d2;d3;s4;s2;;;;;s1d9s10;s3d4;s9d11s14;s6d7;s5d12;d10s11;d8s12;s16s17;;t1;d20;s18s21;s19;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s21;/rC:-.0142,-6.7604,0;-.8675,.4975,0;2.5956,-3.2679,0;.8606,-3.2654,0;;2.597,-2.2627,0;.862,-2.2602,0;-.8675,1.5027,0;.8598,-5.2642,0;1.7231,-6.7693,0;2.595,-5.2693,0;.8675,1.5027,0;.854,-6.2642,0;1.7273,-3.7642,0;1.7259,-4.7642,0;1.7303,-1.7538,0;.8675,.4975,0;2.598,-6.2744,0;0,2.0104,0;1.7328,-.0038,0;3.4596,-7.7769,0;-.8823,-7.2566,0;2.5995,.495,0;3.4625,-6.7769,0;0,3.0104,0;-1.3001,.2469,0;3.0279,-3.5192,0;.4276,-3.5154,0;0,-.5,0;3.0311,-2.0146,0;.4286,-2.0108,0;-1.3012,1.7514,0;.4276,-5.0129,0;1.7202,-7.2693,0;3.028,-5.0193,0;1.3012,1.7514,0;2.9596,-7.7755,0;3.9596,-7.7784,0;3.4582,-8.2769,0;

Duplicates CHEMBL5187222

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187222.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187222.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187222.sdf

Formula	C₂₁H₁₄ClNO₂
MW	347.8
InChIKey	LNXLCDDJVRTQPL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.48
logP	5.11828
PSA	50.09
MR	97.9695
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	23.23424
PM7_Total_Energy_ev	-3810.42106
PM7_Electronic_Energy_ev	-26954.70816
PM7_Dipole_Debye	5.86452
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.593
PM7_LUMO_Energy_ev	-1.264
PM7_COSMO_Area_square_ang	371.59
PM7_COSMO_Volue_cubic_ang	406.49
PM7_Electron_Affinity_ev	1.264
PM7_Ionization_Energy_ev	9.593
PM7_Energy_Gap_ev	8.329
PM7_Global_Hardness_ev	4.1645
PM7_Global_Softness_ev	0.24012486492976348
PM7_Chemical_Potential_ev	-5.4285
PM7_Electronigativity_ev	5.4285
PM7_Back_Donation_Energy_ev	-1.041125
PM7_Electrophilicity_ev	3.538073268099412
OPENEYE_Name	3-[4-(3-chlorobenzoyl)phenyl]-5-methoxy-benzonitrile
SMILES	C(#N)c1cc(cc(c1)OC)c2ccc(cc2)C(=O)c3cccc(c3)Cl
Canonical_SMILES	COc1cc(C#N)cc(c1)c1ccc(cc1)C(=O)c1cccc(c1)Cl
InChI	1/C21H14ClNO2/c1-25-20-10-14(13-23)9-18(12-20)15-5-7-16(8-6-15)21(24)17-3-2-4-19(22)11-17/h2-12H,1H3
InChI_3D	1S/C21H14ClNO2/c1-25-20-10-14(13-23)9-18(12-20)15-5-7-16(8-6-15)21(24)17-3-2-4-19(22)11-17/h2-12H,1H3
AuxInfo	1/0/N:21,2,5,8,3,4,6,7,9,10,12,11,1,13,14,16,17,15,19,18,20,25,22,23,24/E:(5,6)(7,8)/rA:39nCCCCCCCCCCCCCCCCCCCCCNOOClHHHHHHHHHHHHHH/rB:;;;d2;d3;s4;s2;;;;;s1d9s10;s3d4;s9d11s14;s6d7;s5d12;d10s11;d8s12;s16s17;;t1;d20;s18s21;s19;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s21;/rC:-.0142,-6.7604,0;-.8675,.4975,0;2.5956,-3.2679,0;.8606,-3.2654,0;;2.597,-2.2627,0;.862,-2.2602,0;-.8675,1.5027,0;.8598,-5.2642,0;1.7231,-6.7693,0;2.595,-5.2693,0;.8675,1.5027,0;.854,-6.2642,0;1.7273,-3.7642,0;1.7259,-4.7642,0;1.7303,-1.7538,0;.8675,.4975,0;2.598,-6.2744,0;0,2.0104,0;1.7328,-.0038,0;3.4596,-7.7769,0;-.8823,-7.2566,0;2.5995,.495,0;3.4625,-6.7769,0;0,3.0104,0;-1.3001,.2469,0;3.0279,-3.5192,0;.4276,-3.5154,0;0,-.5,0;3.0311,-2.0146,0;.4286,-2.0108,0;-1.3012,1.7514,0;.4276,-5.0129,0;1.7202,-7.2693,0;3.028,-5.0193,0;1.3012,1.7514,0;2.9596,-7.7755,0;3.9596,-7.7784,0;3.4582,-8.2769,0;
Duplicates	CHEMBL5187222
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187222.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187222.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187222.sdf