CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06914 (6242)

Formula C₁₅H₁₇ClN₂O₂

MW 292.76

InChIKey NPIOYRIZNLPLDH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.66

logP 2.9124

PSA 36.28

MR 77.115

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -33.37433

PM7_Total_Energy_ev -3300.88895

PM7_Electronic_Energy_ev -23370.93573

PM7_Dipole_Debye 6.72813

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.492

PM7_LUMO_Energy_ev -0.21

PM7_COSMO_Area_square_ang 303.96

PM7_COSMO_Volue_cubic_ang 346.7

PM7_Electron_Affinity_ev 0.21

PM7_Ionization_Energy_ev 9.492

PM7_Energy_Gap_ev 9.282

PM7_Global_Hardness_ev 4.641

PM7_Global_Softness_ev 0.21547080370609784

PM7_Chemical_Potential_ev -4.851

PM7_Electronigativity_ev 4.851

PM7_Back_Donation_Energy_ev -1.16025

PM7_Electrophilicity_ev 2.5352511312217194

OPENEYE_Name 1-[[2-[2-(4-chlorophenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole

SMILES c1cc(ccc1CCC2(OCCO2)Cn3ccnc3)Cl

Canonical_SMILES Clc1ccc(cc1)CCC1(OCCO1)Cn1cncc1

InChI 1/C15H17ClN2O2/c16-14-3-1-13(2-4-14)5-6-15(19-9-10-20-15)11-18-8-7-17-12-18/h1-4,7-8,12H,5-6,9-11H2

InChI_3D 1S/C15H17ClN2O2/c16-14-3-1-13(2-4-14)5-6-15(19-9-10-20-15)11-18-8-7-17-12-18/h1-4,7-8,12H,5-6,9-11H2

AuxInfo 1/0/N:1,2,3,4,13,14,5,6,10,11,15,7,8,9,12,20,16,17,18,19/E:(1,2)(3,4)(9,10)(19,20)/rA:37nCCCCCCCCCCCCCCCNNOOClHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;s1d2;s3d4;;s10;;s8;s12s13;s12;s5d7;s6s7s15;s10s12;s11s12;s9;s1;s2;s3;s4;s5;s6;s7;s10;s10;s11;s11;s13;s13;s14;s14;s15;s15;/rC:4.8116,3.9707,0;4.634,2.2448,0;5.8116,3.8678,0;5.6339,2.1419,0;;-.3065,.9519,0;1.3131,.9519,0;4.2279,3.1587,0;6.2278,2.9529,0;-.9086,4.3505,0;-.1658,5.0201,0;.4976,3.5426,0;3.2332,3.2611,0;2.2384,3.3634,0;.4992,2.5426,0;1.0014,0,0;.5007,1.5426,0;-.4984,3.437,0;.7037,4.5257,0;7.2225,2.8505,0;4.6066,4.4268,0;4.3404,1.8401,0;6.1034,4.2738,0;5.837,1.685,0;-.2944,-.4041,0;-.7821,1.1062,0;1.7888,1.1058,0;-1.3411,4.0995,0;-1.2031,4.7546,0;-.5382,5.3537,0;.1262,5.4259,0;3.182,2.7637,0;3.2844,3.7585,0;2.2896,3.8608,0;2.1873,2.8661,0;.9992,2.5434,0;-.0008,2.5418,0;

Duplicates DB06914

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06914.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06914.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06914.sdf

Formula	C₁₅H₁₇ClN₂O₂
MW	292.76
InChIKey	NPIOYRIZNLPLDH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.66
logP	2.9124
PSA	36.28
MR	77.115
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-33.37433
PM7_Total_Energy_ev	-3300.88895
PM7_Electronic_Energy_ev	-23370.93573
PM7_Dipole_Debye	6.72813
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.492
PM7_LUMO_Energy_ev	-0.21
PM7_COSMO_Area_square_ang	303.96
PM7_COSMO_Volue_cubic_ang	346.7
PM7_Electron_Affinity_ev	0.21
PM7_Ionization_Energy_ev	9.492
PM7_Energy_Gap_ev	9.282
PM7_Global_Hardness_ev	4.641
PM7_Global_Softness_ev	0.21547080370609784
PM7_Chemical_Potential_ev	-4.851
PM7_Electronigativity_ev	4.851
PM7_Back_Donation_Energy_ev	-1.16025
PM7_Electrophilicity_ev	2.5352511312217194
OPENEYE_Name	1-[[2-[2-(4-chlorophenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole
SMILES	c1cc(ccc1CCC2(OCCO2)Cn3ccnc3)Cl
Canonical_SMILES	Clc1ccc(cc1)CCC1(OCCO1)Cn1cncc1
InChI	1/C15H17ClN2O2/c16-14-3-1-13(2-4-14)5-6-15(19-9-10-20-15)11-18-8-7-17-12-18/h1-4,7-8,12H,5-6,9-11H2
InChI_3D	1S/C15H17ClN2O2/c16-14-3-1-13(2-4-14)5-6-15(19-9-10-20-15)11-18-8-7-17-12-18/h1-4,7-8,12H,5-6,9-11H2
AuxInfo	1/0/N:1,2,3,4,13,14,5,6,10,11,15,7,8,9,12,20,16,17,18,19/E:(1,2)(3,4)(9,10)(19,20)/rA:37nCCCCCCCCCCCCCCCNNOOClHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;s1d2;s3d4;;s10;;s8;s12s13;s12;s5d7;s6s7s15;s10s12;s11s12;s9;s1;s2;s3;s4;s5;s6;s7;s10;s10;s11;s11;s13;s13;s14;s14;s15;s15;/rC:4.8116,3.9707,0;4.634,2.2448,0;5.8116,3.8678,0;5.6339,2.1419,0;;-.3065,.9519,0;1.3131,.9519,0;4.2279,3.1587,0;6.2278,2.9529,0;-.9086,4.3505,0;-.1658,5.0201,0;.4976,3.5426,0;3.2332,3.2611,0;2.2384,3.3634,0;.4992,2.5426,0;1.0014,0,0;.5007,1.5426,0;-.4984,3.437,0;.7037,4.5257,0;7.2225,2.8505,0;4.6066,4.4268,0;4.3404,1.8401,0;6.1034,4.2738,0;5.837,1.685,0;-.2944,-.4041,0;-.7821,1.1062,0;1.7888,1.1058,0;-1.3411,4.0995,0;-1.2031,4.7546,0;-.5382,5.3537,0;.1262,5.4259,0;3.182,2.7637,0;3.2844,3.7585,0;2.2896,3.8608,0;2.1873,2.8661,0;.9992,2.5434,0;-.0008,2.5418,0;
Duplicates	DB06914
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06914.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06914.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06914.sdf