CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08509 (8117)

Formula C₁₆H₂₁ClN₂O₂

MW 308.81

InChIKey UKVVEWLDHJDSNJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 43

Rotat_Bonds 9

Unbranched_Chain 7

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.79

logP 4.1845

PSA 36.28

MR 85.039

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -39.55284

PM7_Total_Energy_ev -3477.64965

PM7_Electronic_Energy_ev -23094.66904

PM7_Dipole_Debye 4.10303

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.75

PM7_LUMO_Energy_ev -0.405

PM7_COSMO_Area_square_ang 358.98

PM7_COSMO_Volue_cubic_ang 379.87

PM7_Electron_Affinity_ev 0.405

PM7_Ionization_Energy_ev 8.75

PM7_Energy_Gap_ev 8.345

PM7_Global_Hardness_ev 4.1725

PM7_Global_Softness_ev 0.2396644697423607

PM7_Chemical_Potential_ev -4.5775

PM7_Electronigativity_ev 4.5775

PM7_Back_Donation_Energy_ev -1.043125

PM7_Electrophilicity_ev 2.510905482324745

OPENEYE_Name 1-[6-(2-chloro-4-methoxy-phenoxy)hexyl]imidazole

SMILES c1cc(c(cc1OC)Cl)OCCCCCCn2ccnc2

Canonical_SMILES COc1ccc(c(c1)Cl)OCCCCCCn1cncc1

InChI 1/C16H21ClN2O2/c1-20-14-6-7-16(15(17)12-14)21-11-5-3-2-4-9-19-10-8-18-13-19/h6-8,10,12-13H,2-5,9,11H2,1H3

InChI_3D 1S/C16H21ClN2O2/c1-20-14-6-7-16(15(17)12-14)21-11-5-3-2-4-9-19-10-8-18-13-19/h6-8,10,12-13H,2-5,9,11H2,1H3

AuxInfo 1/0/N:10,11,12,13,14,1,2,4,15,5,16,3,6,7,9,8,21,17,18,19,20/rA:42nCCCCCCCCCCCCCCCCNNOOClHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d4;;s1d3;s2;s3d8;;;s11;s11;s12;s13;s14;s4d6;s5s6s15;s7s10;s8s16;s9;s1;s2;s3;s4;s5;s6;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;/rC:3.0904,9.0414,0;2.2251,8.5401,0;2.2249,10.5452,0;;-.3065,.9519,0;1.3131,.9519,0;3.0947,10.0414,0;1.3553,9.0439,0;1.3508,10.0491,0;3.965,11.5389,0;.4961,4.5426,0;.4946,5.5426,0;.4976,3.5426,0;.4931,6.5426,0;.4992,2.5426,0;.4915,7.5426,0;1.0014,0,0;.5007,1.5426,0;3.9622,10.5389,0;.49,8.5426,0;.4854,10.5503,0;3.523,8.7908,0;2.2251,8.0401,0;2.2271,11.0452,0;-.2944,-.4041,0;-.7821,1.1062,0;1.7888,1.1058,0;3.465,11.5403,0;4.465,11.5375,0;3.9665,12.0389,0;.9961,4.5434,0;-.0039,4.5418,0;-.0054,5.5418,0;.9946,5.5434,0;.9976,3.5434,0;-.0024,3.5418,0;-.0069,6.5418,0;.9931,6.5434,0;.9992,2.5434,0;-.0008,2.5418,0;-.0085,7.5418,0;.9915,7.5434,0;

Duplicates DB08509

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08509.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08509.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08509.sdf

Formula	C₁₆H₂₁ClN₂O₂
MW	308.81
InChIKey	UKVVEWLDHJDSNJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	43
Rotat_Bonds	9
Unbranched_Chain	7
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.79
logP	4.1845
PSA	36.28
MR	85.039
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-39.55284
PM7_Total_Energy_ev	-3477.64965
PM7_Electronic_Energy_ev	-23094.66904
PM7_Dipole_Debye	4.10303
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.75
PM7_LUMO_Energy_ev	-0.405
PM7_COSMO_Area_square_ang	358.98
PM7_COSMO_Volue_cubic_ang	379.87
PM7_Electron_Affinity_ev	0.405
PM7_Ionization_Energy_ev	8.75
PM7_Energy_Gap_ev	8.345
PM7_Global_Hardness_ev	4.1725
PM7_Global_Softness_ev	0.2396644697423607
PM7_Chemical_Potential_ev	-4.5775
PM7_Electronigativity_ev	4.5775
PM7_Back_Donation_Energy_ev	-1.043125
PM7_Electrophilicity_ev	2.510905482324745
OPENEYE_Name	1-[6-(2-chloro-4-methoxy-phenoxy)hexyl]imidazole
SMILES	c1cc(c(cc1OC)Cl)OCCCCCCn2ccnc2
Canonical_SMILES	COc1ccc(c(c1)Cl)OCCCCCCn1cncc1
InChI	1/C16H21ClN2O2/c1-20-14-6-7-16(15(17)12-14)21-11-5-3-2-4-9-19-10-8-18-13-19/h6-8,10,12-13H,2-5,9,11H2,1H3
InChI_3D	1S/C16H21ClN2O2/c1-20-14-6-7-16(15(17)12-14)21-11-5-3-2-4-9-19-10-8-18-13-19/h6-8,10,12-13H,2-5,9,11H2,1H3
AuxInfo	1/0/N:10,11,12,13,14,1,2,4,15,5,16,3,6,7,9,8,21,17,18,19,20/rA:42nCCCCCCCCCCCCCCCCNNOOClHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d4;;s1d3;s2;s3d8;;;s11;s11;s12;s13;s14;s4d6;s5s6s15;s7s10;s8s16;s9;s1;s2;s3;s4;s5;s6;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;/rC:3.0904,9.0414,0;2.2251,8.5401,0;2.2249,10.5452,0;;-.3065,.9519,0;1.3131,.9519,0;3.0947,10.0414,0;1.3553,9.0439,0;1.3508,10.0491,0;3.965,11.5389,0;.4961,4.5426,0;.4946,5.5426,0;.4976,3.5426,0;.4931,6.5426,0;.4992,2.5426,0;.4915,7.5426,0;1.0014,0,0;.5007,1.5426,0;3.9622,10.5389,0;.49,8.5426,0;.4854,10.5503,0;3.523,8.7908,0;2.2251,8.0401,0;2.2271,11.0452,0;-.2944,-.4041,0;-.7821,1.1062,0;1.7888,1.1058,0;3.465,11.5403,0;4.465,11.5375,0;3.9665,12.0389,0;.9961,4.5434,0;-.0039,4.5418,0;-.0054,5.5418,0;.9946,5.5434,0;.9976,3.5434,0;-.0024,3.5418,0;-.0069,6.5418,0;.9931,6.5434,0;.9992,2.5434,0;-.0008,2.5418,0;-.0085,7.5418,0;.9915,7.5434,0;
Duplicates	DB08509
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08509.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08509.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08509.sdf