CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111628_p0 (12684)

Formula C₁₉H₁₈Cl₂N₂

MW 345.27

InChIKey VIMOYODZPQZREG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 5.27

logP 4.98868

PSA 27.03

MR 99.086

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 62.75619

PM7_Total_Energy_ev -3481.85243

PM7_Electronic_Energy_ev -26204.60473

PM7_Dipole_Debye 1.88061

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.267

PM7_LUMO_Energy_ev -0.635

PM7_COSMO_Area_square_ang 351.9

PM7_COSMO_Volue_cubic_ang 408.05

PM7_Electron_Affinity_ev 0.635

PM7_Ionization_Energy_ev 9.267

PM7_Energy_Gap_ev 8.632

PM7_Global_Hardness_ev 4.316

PM7_Global_Softness_ev 0.23169601482854496

PM7_Chemical_Potential_ev -4.951

PM7_Electronigativity_ev 4.951

PM7_Back_Donation_Energy_ev -1.079

PM7_Electrophilicity_ev 2.83971281278962

OPENEYE_Name 1-[(3,4-dichlorophenyl)methyl]-4-phenyl-piperidine-4-carbonitrile

SMILES C(#N)C1(CCN(CC1)Cc2ccc(c(c2)Cl)Cl)c3ccccc3

Canonical_SMILES N#CC1(CCN(CC1)Cc1ccc(c(c1)Cl)Cl)c1ccccc1

InChI 1/C19H18Cl2N2/c20-17-7-6-15(12-18(17)21)13-23-10-8-19(14-22,9-11-23)16-4-2-1-3-5-16/h1-7,12H,8-11,13H2

InChI_3D 1S/C19H18Cl2N2/c20-17-7-6-15(12-18(17)21)13-23-10-8-19(14-22,9-11-23)16-4-2-1-3-5-16/h1-7,12H,8-11,13H2

AuxInfo 1/0/N:2,3,4,5,6,7,8,14,15,16,17,9,19,1,11,10,12,13,18,22,23,20,21/E:(2,3)(4,5)(8,9)(10,11)/rA:41nCCCCCCCCCCCCCCCCCCCNNClClHHHHHHHHHHHHHHHHHH/rB:;d2;s2;s3;d4;;d7;;d5s6;s7d9;s8;s9d12;;;s14;s15;s1s10s14s15;s11;t1;s16s17s19;s12;s13;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s17;s19;s19;/rC:1.1236,-1.3417,0;-2.4144,-2.883,0;-2.76,-1.9446,0;-1.4299,-3.0585,0;-2.1146,-1.1739,0;-.7845,-2.2879,0;-.8653,4.5117,0;-.8697,5.5117,0;.8698,4.5143,0;-1.1236,-1.3417,0;0,4.0104,0;.0001,6.0156,0;.8743,5.5194,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,3.0104,0;1.7656,-2.1083,0;0,2.0104,0;-.0043,7.0155,0;1.7396,6.0207,0;-2.7354,-3.2663,0;-3.2526,-1.8589,0;-1.2591,-3.5285,0;-2.2875,-.7048,0;-.2922,-2.3757,0;-1.298,4.261,0;-1.3034,5.7604,0;1.3024,4.2636,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;.5,3.0104,0;-.5,3.0104,0;

Duplicates CHEMBL111628_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111628_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111628_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111628_p0.sdf

Formula	C₁₉H₁₈Cl₂N₂
MW	345.27
InChIKey	VIMOYODZPQZREG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	5.27
logP	4.98868
PSA	27.03
MR	99.086
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	62.75619
PM7_Total_Energy_ev	-3481.85243
PM7_Electronic_Energy_ev	-26204.60473
PM7_Dipole_Debye	1.88061
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.267
PM7_LUMO_Energy_ev	-0.635
PM7_COSMO_Area_square_ang	351.9
PM7_COSMO_Volue_cubic_ang	408.05
PM7_Electron_Affinity_ev	0.635
PM7_Ionization_Energy_ev	9.267
PM7_Energy_Gap_ev	8.632
PM7_Global_Hardness_ev	4.316
PM7_Global_Softness_ev	0.23169601482854496
PM7_Chemical_Potential_ev	-4.951
PM7_Electronigativity_ev	4.951
PM7_Back_Donation_Energy_ev	-1.079
PM7_Electrophilicity_ev	2.83971281278962
OPENEYE_Name	1-[(3,4-dichlorophenyl)methyl]-4-phenyl-piperidine-4-carbonitrile
SMILES	C(#N)C1(CCN(CC1)Cc2ccc(c(c2)Cl)Cl)c3ccccc3
Canonical_SMILES	N#CC1(CCN(CC1)Cc1ccc(c(c1)Cl)Cl)c1ccccc1
InChI	1/C19H18Cl2N2/c20-17-7-6-15(12-18(17)21)13-23-10-8-19(14-22,9-11-23)16-4-2-1-3-5-16/h1-7,12H,8-11,13H2
InChI_3D	1S/C19H18Cl2N2/c20-17-7-6-15(12-18(17)21)13-23-10-8-19(14-22,9-11-23)16-4-2-1-3-5-16/h1-7,12H,8-11,13H2
AuxInfo	1/0/N:2,3,4,5,6,7,8,14,15,16,17,9,19,1,11,10,12,13,18,22,23,20,21/E:(2,3)(4,5)(8,9)(10,11)/rA:41nCCCCCCCCCCCCCCCCCCCNNClClHHHHHHHHHHHHHHHHHH/rB:;d2;s2;s3;d4;;d7;;d5s6;s7d9;s8;s9d12;;;s14;s15;s1s10s14s15;s11;t1;s16s17s19;s12;s13;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s17;s19;s19;/rC:1.1236,-1.3417,0;-2.4144,-2.883,0;-2.76,-1.9446,0;-1.4299,-3.0585,0;-2.1146,-1.1739,0;-.7845,-2.2879,0;-.8653,4.5117,0;-.8697,5.5117,0;.8698,4.5143,0;-1.1236,-1.3417,0;0,4.0104,0;.0001,6.0156,0;.8743,5.5194,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,3.0104,0;1.7656,-2.1083,0;0,2.0104,0;-.0043,7.0155,0;1.7396,6.0207,0;-2.7354,-3.2663,0;-3.2526,-1.8589,0;-1.2591,-3.5285,0;-2.2875,-.7048,0;-.2922,-2.3757,0;-1.298,4.261,0;-1.3034,5.7604,0;1.3024,4.2636,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;.5,3.0104,0;-.5,3.0104,0;
Duplicates	CHEMBL111628_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111628_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111628_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111628_p0.sdf