CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188668 (2530657)

Formula C₂₁H₁₄ClNO₂

MW 347.8

InChIKey OOGQNDVEVZFUOF-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 22.13669

PM7_Total_Energy_ev -3810.44779

PM7_Electronic_Energy_ev -27236.84138

PM7_Dipole_Debye 7.61216

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.552

PM7_LUMO_Energy_ev -1.152

PM7_COSMO_Area_square_ang 363.6

PM7_COSMO_Volue_cubic_ang 408.36

PM7_Electron_Affinity_ev 1.152

PM7_Ionization_Energy_ev 9.552

PM7_Energy_Gap_ev 8.4

PM7_Global_Hardness_ev 4.2

PM7_Global_Softness_ev 0.23809523809523808

PM7_Chemical_Potential_ev -5.352

PM7_Electronigativity_ev 5.352

PM7_Back_Donation_Energy_ev -1.05

PM7_Electrophilicity_ev 3.4099885714285714

OPENEYE_Name 3-[4-(2-chlorobenzoyl)phenyl]-5-methoxy-benzonitrile

SMILES C(#N)c1cc(cc(c1)OC)c2ccc(cc2)C(=O)c3ccccc3Cl

Canonical_SMILES COc1cc(C#N)cc(c1)c1ccc(cc1)C(=O)c1ccccc1Cl

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

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

AuxInfo 1/0/N:21,2,3,6,9,4,5,7,8,10,11,12,1,13,14,16,15,18,17,19,20,25,22,23,24/E:(6,7)(8,9)/rA:39nCCCCCCCCCCCCCCCCCCCCCNOOClHHHHHHHHHHHHHH/rB:;d2;;;s2;d4;s5;s3;;;;s1d10s11;s4d5;s10d12s14;s7d8;d6;d11s12;d9s17;s16s17;;t1;d20;s18s21;s19;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s21;/rC:6.7056,-2.8985,0;;-.8675,.4975,0;4.12,-.3896,0;4.9919,1.1104,0;.8675,.4975,0;3.2509,.1155,0;4.1228,1.6155,0;-.8675,1.5027,0;5.8491,-1.3922,0;7.5842,-1.3998,0;6.7233,.1066,0;6.7115,-1.8986,0;4.986,.1103,0;5.8506,-.3922,0;3.248,1.1207,0;.8675,1.5027,0;7.5945,-.3947,0;0,2.0104,0;1.735,2.0001,0;9.3266,-.4023,0;6.6998,-3.8985,0;1.7379,3.0001,0;8.4628,.1015,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;4.1192,-.8896,0;5.426,1.3584,0;1.3001,.2469,0;2.8179,-.1345,0;4.1258,2.1155,0;-1.3012,1.7514,0;5.415,-1.6403,0;8.0154,-1.653,0;6.724,.6066,0;9.0747,-.8342,0;9.5785,.0296,0;9.7585,-.6542,0;

Duplicates CHEMBL5188668

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188668.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188668.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188668.sdf

Formula	C₂₁H₁₄ClNO₂
MW	347.8
InChIKey	OOGQNDVEVZFUOF-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	22.13669
PM7_Total_Energy_ev	-3810.44779
PM7_Electronic_Energy_ev	-27236.84138
PM7_Dipole_Debye	7.61216
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.552
PM7_LUMO_Energy_ev	-1.152
PM7_COSMO_Area_square_ang	363.6
PM7_COSMO_Volue_cubic_ang	408.36
PM7_Electron_Affinity_ev	1.152
PM7_Ionization_Energy_ev	9.552
PM7_Energy_Gap_ev	8.4
PM7_Global_Hardness_ev	4.2
PM7_Global_Softness_ev	0.23809523809523808
PM7_Chemical_Potential_ev	-5.352
PM7_Electronigativity_ev	5.352
PM7_Back_Donation_Energy_ev	-1.05
PM7_Electrophilicity_ev	3.4099885714285714
OPENEYE_Name	3-[4-(2-chlorobenzoyl)phenyl]-5-methoxy-benzonitrile
SMILES	C(#N)c1cc(cc(c1)OC)c2ccc(cc2)C(=O)c3ccccc3Cl
Canonical_SMILES	COc1cc(C#N)cc(c1)c1ccc(cc1)C(=O)c1ccccc1Cl
InChI	1/C21H14ClNO2/c1-25-18-11-14(13-23)10-17(12-18)15-6-8-16(9-7-15)21(24)19-4-2-3-5-20(19)22/h2-12H,1H3
InChI_3D	1S/C21H14ClNO2/c1-25-18-11-14(13-23)10-17(12-18)15-6-8-16(9-7-15)21(24)19-4-2-3-5-20(19)22/h2-12H,1H3
AuxInfo	1/0/N:21,2,3,6,9,4,5,7,8,10,11,12,1,13,14,16,15,18,17,19,20,25,22,23,24/E:(6,7)(8,9)/rA:39nCCCCCCCCCCCCCCCCCCCCCNOOClHHHHHHHHHHHHHH/rB:;d2;;;s2;d4;s5;s3;;;;s1d10s11;s4d5;s10d12s14;s7d8;d6;d11s12;d9s17;s16s17;;t1;d20;s18s21;s19;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s21;/rC:6.7056,-2.8985,0;;-.8675,.4975,0;4.12,-.3896,0;4.9919,1.1104,0;.8675,.4975,0;3.2509,.1155,0;4.1228,1.6155,0;-.8675,1.5027,0;5.8491,-1.3922,0;7.5842,-1.3998,0;6.7233,.1066,0;6.7115,-1.8986,0;4.986,.1103,0;5.8506,-.3922,0;3.248,1.1207,0;.8675,1.5027,0;7.5945,-.3947,0;0,2.0104,0;1.735,2.0001,0;9.3266,-.4023,0;6.6998,-3.8985,0;1.7379,3.0001,0;8.4628,.1015,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;4.1192,-.8896,0;5.426,1.3584,0;1.3001,.2469,0;2.8179,-.1345,0;4.1258,2.1155,0;-1.3012,1.7514,0;5.415,-1.6403,0;8.0154,-1.653,0;6.724,.6066,0;9.0747,-.8342,0;9.5785,.0296,0;9.7585,-.6542,0;
Duplicates	CHEMBL5188668
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188668.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188668.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188668.sdf