CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16837_s0_p0 (13128)

Formula C₁₇H₂₀ClN₃O₃

MW 349.82

InChIKey WUKZPHOXUVCQOR-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 47

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.93

logP 1.913

PSA 61.88

MR 97.5932

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -94.25889

PM7_Total_Energy_ev -4069.65254

PM7_Electronic_Energy_ev -31872.8388

PM7_Dipole_Debye 4.11037

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.969

PM7_LUMO_Energy_ev -1.121

PM7_COSMO_Area_square_ang 339.93

PM7_COSMO_Volue_cubic_ang 390.71

PM7_Electron_Affinity_ev 1.121

PM7_Ionization_Energy_ev 8.969

PM7_Energy_Gap_ev 7.848

PM7_Global_Hardness_ev 3.924

PM7_Global_Softness_ev 0.254841997961264

PM7_Chemical_Potential_ev -5.045

PM7_Electronigativity_ev 5.045

PM7_Back_Donation_Energy_ev -0.981

PM7_Electrophilicity_ev 3.2431224515800205

OPENEYE_Name 6-chloro-4-methyl-3-oxo-~{N}-[(3~{R})-quinuclidin-3-yl]-1,4-benzoxazine-8-carboxamide

SMILES c1c(c2c(cc1Cl)N(C(=O)CO2)C)C(=O)NC3CN4CCC3CC4

Canonical_SMILES Clc1cc2N(C)C(=O)COc2c(c1)C(=O)N[C@H]1CN2CC[C@H]1CC2

InChI 1/C17H20ClN3O3/c1-20-14-7-11(18)6-12(16(14)24-9-15(20)22)17(23)19-13-8-21-4-2-10(13)3-5-21/h6-7,10,13H,2-5,8-9H2,1H3,(H,19,23)/f/h19H

InChI_3D 1S/C17H20ClN3O3/c1-20-14-7-11(18)6-12(16(14)24-9-15(20)22)17(23)19-13-8-21-4-2-10(13)3-5-21/h6-7,10,13H,2-5,8-9H2,1H3,(H,19,23)/t13-/m0/s1

AuxInfo 1/1/N:17,10,11,12,13,1,2,14,9,15,6,3,16,4,7,5,8,24,20,18,19,21,22,23/E:(2,3)(4,5)/F:m/E:m/rA:44cCCCCCCCCCCCCCCCCCNNNOOOClHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s3d4;s1d2;;s3;s7;;;s10;s11;;s10s11;s14s15;;s4s7s17;s12s13s14;s8s16;d7;d8;s5s9;s6;s1;s2;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s17;s17;s20;/rC:0,1.0056,0;.8679,-.4977,0;.8679,1.5135,0;1.7371,0,0;1.7358,1.0056,0;;3.4748,.0023,0;.8679,2.5135,0;3.4735,1.0079,0;-.0425,5.2216,0;-.4164,7.1491,0;-1.4198,4.9515,0;-1.7984,6.9068,0;-1.3801,4.5212,0;.4768,6.0762,0;.0019,4.7635,0;2.6037,-1.4989,0;2.6038,-.4989,0;-2.2874,5.5916,0;.0019,3.0135,0;4.3408,-.4978,0;1.7339,3.0135,0;2.6012,1.5123,0;-.8653,-.5013,0;-.4337,1.2543,0;.8677,-.9977,0;3.6445,1.4777,0;3.966,.9214,0;-.0689,4.7223,0;.4352,5.0741,0;.0173,7.3979,0;-.5865,7.6193,0;-1.806,4.634,0;-1.2064,4.4993,0;-1.7969,7.4068,0;-2.2904,6.996,0;-1.8124,4.2699,0;-1.2087,4.0515,0;.9693,6.1626,0;.4944,4.6772,0;3.1037,-1.4989,0;2.1037,-1.4989,0;2.6037,-1.9989,0;-.4311,2.7635,0;

Duplicates DB16837_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16837_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16837_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16837_s0_p0.sdf

Formula	C₁₇H₂₀ClN₃O₃
MW	349.82
InChIKey	WUKZPHOXUVCQOR-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	47
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.93
logP	1.913
PSA	61.88
MR	97.5932
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-94.25889
PM7_Total_Energy_ev	-4069.65254
PM7_Electronic_Energy_ev	-31872.8388
PM7_Dipole_Debye	4.11037
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.969
PM7_LUMO_Energy_ev	-1.121
PM7_COSMO_Area_square_ang	339.93
PM7_COSMO_Volue_cubic_ang	390.71
PM7_Electron_Affinity_ev	1.121
PM7_Ionization_Energy_ev	8.969
PM7_Energy_Gap_ev	7.848
PM7_Global_Hardness_ev	3.924
PM7_Global_Softness_ev	0.254841997961264
PM7_Chemical_Potential_ev	-5.045
PM7_Electronigativity_ev	5.045
PM7_Back_Donation_Energy_ev	-0.981
PM7_Electrophilicity_ev	3.2431224515800205
OPENEYE_Name	6-chloro-4-methyl-3-oxo-~{N}-[(3~{R})-quinuclidin-3-yl]-1,4-benzoxazine-8-carboxamide
SMILES	c1c(c2c(cc1Cl)N(C(=O)CO2)C)C(=O)NC3CN4CCC3CC4
Canonical_SMILES	Clc1cc2N(C)C(=O)COc2c(c1)C(=O)N[C@H]1CN2CC[C@H]1CC2
InChI	1/C17H20ClN3O3/c1-20-14-7-11(18)6-12(16(14)24-9-15(20)22)17(23)19-13-8-21-4-2-10(13)3-5-21/h6-7,10,13H,2-5,8-9H2,1H3,(H,19,23)/f/h19H
InChI_3D	1S/C17H20ClN3O3/c1-20-14-7-11(18)6-12(16(14)24-9-15(20)22)17(23)19-13-8-21-4-2-10(13)3-5-21/h6-7,10,13H,2-5,8-9H2,1H3,(H,19,23)/t13-/m0/s1
AuxInfo	1/1/N:17,10,11,12,13,1,2,14,9,15,6,3,16,4,7,5,8,24,20,18,19,21,22,23/E:(2,3)(4,5)/F:m/E:m/rA:44cCCCCCCCCCCCCCCCCCNNNOOOClHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s3d4;s1d2;;s3;s7;;;s10;s11;;s10s11;s14s15;;s4s7s17;s12s13s14;s8s16;d7;d8;s5s9;s6;s1;s2;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s17;s17;s20;/rC:0,1.0056,0;.8679,-.4977,0;.8679,1.5135,0;1.7371,0,0;1.7358,1.0056,0;;3.4748,.0023,0;.8679,2.5135,0;3.4735,1.0079,0;-.0425,5.2216,0;-.4164,7.1491,0;-1.4198,4.9515,0;-1.7984,6.9068,0;-1.3801,4.5212,0;.4768,6.0762,0;.0019,4.7635,0;2.6037,-1.4989,0;2.6038,-.4989,0;-2.2874,5.5916,0;.0019,3.0135,0;4.3408,-.4978,0;1.7339,3.0135,0;2.6012,1.5123,0;-.8653,-.5013,0;-.4337,1.2543,0;.8677,-.9977,0;3.6445,1.4777,0;3.966,.9214,0;-.0689,4.7223,0;.4352,5.0741,0;.0173,7.3979,0;-.5865,7.6193,0;-1.806,4.634,0;-1.2064,4.4993,0;-1.7969,7.4068,0;-2.2904,6.996,0;-1.8124,4.2699,0;-1.2087,4.0515,0;.9693,6.1626,0;.4944,4.6772,0;3.1037,-1.4989,0;2.1037,-1.4989,0;2.6037,-1.9989,0;-.4311,2.7635,0;
Duplicates	DB16837_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16837_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16837_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16837_s0_p0.sdf