CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111628_p7 (12685)

Formula C₁₉H₁₉Cl₂N₂

MW 346.28

InChIKey VIMOYODZPQZREG-KKKVKGHSNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 42

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 5.27

logP 5.20288

PSA 28.23

MR 100.049

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 208.00707

PM7_Total_Energy_ev -3488.87146

PM7_Electronic_Energy_ev -26617.04426

PM7_Dipole_Debye 4.29088

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.56

PM7_LUMO_Energy_ev -4.388

PM7_COSMO_Area_square_ang 355.73

PM7_COSMO_Volue_cubic_ang 412.91

PM7_Electron_Affinity_ev 4.388

PM7_Ionization_Energy_ev 12.56

PM7_Energy_Gap_ev 8.172

PM7_Global_Hardness_ev 4.086

PM7_Global_Softness_ev 0.24473813020068527

PM7_Chemical_Potential_ev -8.474

PM7_Electronigativity_ev 8.474

PM7_Back_Donation_Energy_ev -1.0215

PM7_Electrophilicity_ev 8.787160548213413

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

SMILES C(#N)C1(CC[NH+](CC1)Cc2ccc(c(c2)Cl)Cl)c3ccccc3

Canonical_SMILES N#C[C@@]1(CC[N@@H+](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/p+1/fC19H19Cl2N2/h23H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCCCCNN+ClClHHHHHHHHHHHHHHHHHHH/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;s21;/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;-2.7566,3.9394,0;-3.4042,4.7014,0;-1.4312,5.0593,0;-1.1236,-1.3417,0;-1.7718,4.1135,0;-3.0636,5.6471,0;-2.0754,5.8309,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-1.1275,3.3488,0;1.7656,-2.1083,0;0,2.0104,0;-3.7113,6.4091,0;-1.7366,6.7717,0;-2.7354,-3.2663,0;-3.2526,-1.8589,0;-1.2591,-3.5285,0;-2.2875,-.7048,0;-.2922,-2.3757,0;-2.926,3.469,0;-3.8962,4.6121,0;-.9389,5.1463,0;-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;-.7451,3.6709,0;-1.5099,3.0266,0;.3221,2.3928,0;

Duplicates CHEMBL111628_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111628_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111628_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111628_p7.sdf

Formula	C₁₉H₁₉Cl₂N₂
MW	346.28
InChIKey	VIMOYODZPQZREG-KKKVKGHSNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	42
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	5.27
logP	5.20288
PSA	28.23
MR	100.049
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	208.00707
PM7_Total_Energy_ev	-3488.87146
PM7_Electronic_Energy_ev	-26617.04426
PM7_Dipole_Debye	4.29088
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.56
PM7_LUMO_Energy_ev	-4.388
PM7_COSMO_Area_square_ang	355.73
PM7_COSMO_Volue_cubic_ang	412.91
PM7_Electron_Affinity_ev	4.388
PM7_Ionization_Energy_ev	12.56
PM7_Energy_Gap_ev	8.172
PM7_Global_Hardness_ev	4.086
PM7_Global_Softness_ev	0.24473813020068527
PM7_Chemical_Potential_ev	-8.474
PM7_Electronigativity_ev	8.474
PM7_Back_Donation_Energy_ev	-1.0215
PM7_Electrophilicity_ev	8.787160548213413
OPENEYE_Name	1-[(3,4-dichlorophenyl)methyl]-4-phenyl-piperidin-1-ium-4-carbonitrile
SMILES	C(#N)C1(CC[NH+](CC1)Cc2ccc(c(c2)Cl)Cl)c3ccccc3
Canonical_SMILES	N#C[C@@]1(CC[N@@H+](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/p+1/fC19H19Cl2N2/h23H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCCCCNN+ClClHHHHHHHHHHHHHHHHHHH/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;s21;/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;-2.7566,3.9394,0;-3.4042,4.7014,0;-1.4312,5.0593,0;-1.1236,-1.3417,0;-1.7718,4.1135,0;-3.0636,5.6471,0;-2.0754,5.8309,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-1.1275,3.3488,0;1.7656,-2.1083,0;0,2.0104,0;-3.7113,6.4091,0;-1.7366,6.7717,0;-2.7354,-3.2663,0;-3.2526,-1.8589,0;-1.2591,-3.5285,0;-2.2875,-.7048,0;-.2922,-2.3757,0;-2.926,3.469,0;-3.8962,4.6121,0;-.9389,5.1463,0;-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;-.7451,3.6709,0;-1.5099,3.0266,0;.3221,2.3928,0;
Duplicates	CHEMBL111628_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111628_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111628_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111628_p7.sdf