CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12059 (9788)

Formula C₂₀H₂₅ClN₂O

MW 344.88

InChIKey HYOGJHCDLQSAHX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 5

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.76

logP 4.7508

PSA 25.24

MR 105.331

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -17.25122

PM7_Total_Energy_ev -3728.72295

PM7_Electronic_Energy_ev -29499.28692

PM7_Dipole_Debye 5.66803

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.408

PM7_LUMO_Energy_ev -0.277

PM7_COSMO_Area_square_ang 374.94

PM7_COSMO_Volue_cubic_ang 427.59

PM7_Electron_Affinity_ev 0.277

PM7_Ionization_Energy_ev 8.408

PM7_Energy_Gap_ev 8.131

PM7_Global_Hardness_ev 4.0655

PM7_Global_Softness_ev 0.24597220514081908

PM7_Chemical_Potential_ev -4.3425

PM7_Electronigativity_ev 4.3425

PM7_Back_Donation_Energy_ev -1.016375

PM7_Electrophilicity_ev 2.319186600664125

OPENEYE_Name 1-butyl-3-chloro-4-(4-phenyl-1-piperidyl)pyridin-2-one

SMILES c1ccc(cc1)C2CCN(CC2)c3ccn(c(=O)c3Cl)CCCC

Canonical_SMILES CCCCn1ccc(c(c1=O)Cl)N1CCC(CC1)c1ccccc1

InChI 1/C20H25ClN2O/c1-2-3-12-23-15-11-18(19(21)20(23)24)22-13-9-17(10-14-22)16-7-5-4-6-8-16/h4-8,11,15,17H,2-3,9-10,12-14H2,1H3

InChI_3D 1S/C20H25ClN2O/c1-2-3-12-23-15-11-18(19(21)20(23)24)22-13-9-17(10-14-22)16-7-5-4-6-8-16/h4-8,11,15,17H,2-3,9-10,12-14H2,1H3

AuxInfo 1/0/N:17,18,19,1,2,3,4,5,12,13,7,20,14,15,8,6,16,9,10,11,24,22,21,23/E:(5,6)(7,8)(9,10)(13,14)/rA:49nCCCCCCCCCCCCCCCCCCCCNNOClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s7;d9;s10;;;s12;s13;s6s12s13;;s17;s18;s19;s8s11s20;s9s14s15;d11;s10;s1;s2;s3;s4;s5;s7;s8;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;/rC:2.4144,-5.8934,0;1.4298,-6.0689,0;2.76,-4.955,0;.7845,-5.2983,0;2.1146,-4.1843,0;1.1236,-4.3521,0;-.8675,.4975,0;-.8675,1.5027,0;;.8675,.4975,0;.8675,1.5027,0;-.8675,-2.5129,0;.8675,-2.5129,0;-.8675,-1.5077,0;.8675,-1.5077,0;0,-3.0104,0;-3,3.0104,0;-2,3.0104,0;-1,3.0104,0;0,3.0104,0;0,2.0104,0;0,-1,0;1.735,2.0001,0;1.7328,-.0038,0;2.7354,-6.2767,0;1.2591,-6.5389,0;3.2526,-4.8693,0;.2922,-5.3861,0;2.2875,-3.7152,0;-1.3001,.2469,0;-1.3012,1.7514,0;-1.0376,-2.9831,0;-1.36,-2.4266,0;1.36,-2.4266,0;1.0376,-2.9831,0;-1.3597,-1.5955,0;-1.0404,-1.0385,0;1.0404,-1.0385,0;1.3597,-1.5955,0;-.321,-3.3937,0;-3,2.5104,0;-3,3.5104,0;-3.5,3.0104,0;-2,3.5104,0;-2,2.5104,0;-1,3.5104,0;-1,2.5104,0;.5,3.0104,0;0,3.5104,0;

Duplicates DB12059

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12059.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12059.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12059.sdf

Formula	C₂₀H₂₅ClN₂O
MW	344.88
InChIKey	HYOGJHCDLQSAHX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	5
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.76
logP	4.7508
PSA	25.24
MR	105.331
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-17.25122
PM7_Total_Energy_ev	-3728.72295
PM7_Electronic_Energy_ev	-29499.28692
PM7_Dipole_Debye	5.66803
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.408
PM7_LUMO_Energy_ev	-0.277
PM7_COSMO_Area_square_ang	374.94
PM7_COSMO_Volue_cubic_ang	427.59
PM7_Electron_Affinity_ev	0.277
PM7_Ionization_Energy_ev	8.408
PM7_Energy_Gap_ev	8.131
PM7_Global_Hardness_ev	4.0655
PM7_Global_Softness_ev	0.24597220514081908
PM7_Chemical_Potential_ev	-4.3425
PM7_Electronigativity_ev	4.3425
PM7_Back_Donation_Energy_ev	-1.016375
PM7_Electrophilicity_ev	2.319186600664125
OPENEYE_Name	1-butyl-3-chloro-4-(4-phenyl-1-piperidyl)pyridin-2-one
SMILES	c1ccc(cc1)C2CCN(CC2)c3ccn(c(=O)c3Cl)CCCC
Canonical_SMILES	CCCCn1ccc(c(c1=O)Cl)N1CCC(CC1)c1ccccc1
InChI	1/C20H25ClN2O/c1-2-3-12-23-15-11-18(19(21)20(23)24)22-13-9-17(10-14-22)16-7-5-4-6-8-16/h4-8,11,15,17H,2-3,9-10,12-14H2,1H3
InChI_3D	1S/C20H25ClN2O/c1-2-3-12-23-15-11-18(19(21)20(23)24)22-13-9-17(10-14-22)16-7-5-4-6-8-16/h4-8,11,15,17H,2-3,9-10,12-14H2,1H3
AuxInfo	1/0/N:17,18,19,1,2,3,4,5,12,13,7,20,14,15,8,6,16,9,10,11,24,22,21,23/E:(5,6)(7,8)(9,10)(13,14)/rA:49nCCCCCCCCCCCCCCCCCCCCNNOClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s7;d9;s10;;;s12;s13;s6s12s13;;s17;s18;s19;s8s11s20;s9s14s15;d11;s10;s1;s2;s3;s4;s5;s7;s8;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;/rC:2.4144,-5.8934,0;1.4298,-6.0689,0;2.76,-4.955,0;.7845,-5.2983,0;2.1146,-4.1843,0;1.1236,-4.3521,0;-.8675,.4975,0;-.8675,1.5027,0;;.8675,.4975,0;.8675,1.5027,0;-.8675,-2.5129,0;.8675,-2.5129,0;-.8675,-1.5077,0;.8675,-1.5077,0;0,-3.0104,0;-3,3.0104,0;-2,3.0104,0;-1,3.0104,0;0,3.0104,0;0,2.0104,0;0,-1,0;1.735,2.0001,0;1.7328,-.0038,0;2.7354,-6.2767,0;1.2591,-6.5389,0;3.2526,-4.8693,0;.2922,-5.3861,0;2.2875,-3.7152,0;-1.3001,.2469,0;-1.3012,1.7514,0;-1.0376,-2.9831,0;-1.36,-2.4266,0;1.36,-2.4266,0;1.0376,-2.9831,0;-1.3597,-1.5955,0;-1.0404,-1.0385,0;1.0404,-1.0385,0;1.3597,-1.5955,0;-.321,-3.3937,0;-3,2.5104,0;-3,3.5104,0;-3.5,3.0104,0;-2,3.5104,0;-2,2.5104,0;-1,3.5104,0;-1,2.5104,0;.5,3.0104,0;0,3.5104,0;
Duplicates	DB12059
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12059.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12059.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12059.sdf