CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16837_s0_p7 (13129)

Formula C₁₇H₂₁ClN₃O₃

MW 350.82

InChIKey WUKZPHOXUVCQOR-BVUPRBEQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 45

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 48

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.93

logP 2.1272

PSA 63.08

MR 98.5559

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 51.30202

PM7_Total_Energy_ev -4076.65894

PM7_Electronic_Energy_ev -32246.76037

PM7_Dipole_Debye 19.00905

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.255

PM7_LUMO_Energy_ev -3.666

PM7_COSMO_Area_square_ang 342.13

PM7_COSMO_Volue_cubic_ang 392.57

PM7_Electron_Affinity_ev 3.666

PM7_Ionization_Energy_ev 11.255

PM7_Energy_Gap_ev 7.589

PM7_Global_Hardness_ev 3.7945

PM7_Global_Softness_ev 0.2635393332454869

PM7_Chemical_Potential_ev -7.4605

PM7_Electronigativity_ev 7.4605

PM7_Back_Donation_Energy_ev -0.948625

PM7_Electrophilicity_ev 7.334175813677692

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

SMILES c1c(c2c(cc1Cl)N(C(=O)CO2)C)C(=O)NC3C[NH+]4CCC3CC4

Canonical_SMILES Clc1cc2N(C)C(=O)COc2c(c1)C(=O)N[C@H]1C[N@@H+]2CC[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)/p+1/fC17H21ClN3O3/h19,21H/q+1

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)/p+1/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:45cCCCCCCCCCCCCCCCCCNN+NOOOClHHHHHHHHHHHHHHHHHHHHH/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;s19;/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;-2.7799,5.5052,0;

Duplicates DB16837_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16837_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16837_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16837_s0_p7.sdf

Formula	C₁₇H₂₁ClN₃O₃
MW	350.82
InChIKey	WUKZPHOXUVCQOR-BVUPRBEQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	45
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	48
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.93
logP	2.1272
PSA	63.08
MR	98.5559
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	51.30202
PM7_Total_Energy_ev	-4076.65894
PM7_Electronic_Energy_ev	-32246.76037
PM7_Dipole_Debye	19.00905
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.255
PM7_LUMO_Energy_ev	-3.666
PM7_COSMO_Area_square_ang	342.13
PM7_COSMO_Volue_cubic_ang	392.57
PM7_Electron_Affinity_ev	3.666
PM7_Ionization_Energy_ev	11.255
PM7_Energy_Gap_ev	7.589
PM7_Global_Hardness_ev	3.7945
PM7_Global_Softness_ev	0.2635393332454869
PM7_Chemical_Potential_ev	-7.4605
PM7_Electronigativity_ev	7.4605
PM7_Back_Donation_Energy_ev	-0.948625
PM7_Electrophilicity_ev	7.334175813677692
OPENEYE_Name	6-chloro-4-methyl-3-oxo-~{N}-[(3~{R})-quinuclidin-1-ium-3-yl]-1,4-benzoxazine-8-carboxamide
SMILES	c1c(c2c(cc1Cl)N(C(=O)CO2)C)C(=O)NC3C[NH+]4CCC3CC4
Canonical_SMILES	Clc1cc2N(C)C(=O)COc2c(c1)C(=O)N[C@H]1C[N@@H+]2CC[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)/p+1/fC17H21ClN3O3/h19,21H/q+1
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)/p+1/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:45cCCCCCCCCCCCCCCCCCNN+NOOOClHHHHHHHHHHHHHHHHHHHHH/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;s19;/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;-2.7799,5.5052,0;
Duplicates	DB16837_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16837_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16837_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16837_s0_p7.sdf