CompChem-Database: compound details

CompChem-Database: details for selected entry

DB05025_p0_t0 (5321)

Formula C₁₄H₂₀ClN₃O₃

MW 313.78

InChIKey SGEIEGAXKLMUIZ-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 7

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.38

logP 1.3791

PSA 68.53

MR 90.2633

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -21.13296

PM7_Total_Energy_ev -3697.35602

PM7_Electronic_Energy_ev -25843.03655

PM7_Dipole_Debye 6.60339

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.965

PM7_LUMO_Energy_ev -1.238

PM7_COSMO_Area_square_ang 330.76

PM7_COSMO_Volue_cubic_ang 367.31

PM7_Electron_Affinity_ev 1.238

PM7_Ionization_Energy_ev 8.965

PM7_Energy_Gap_ev 7.727

PM7_Global_Hardness_ev 3.8635

PM7_Global_Softness_ev 0.2588326646822829

PM7_Chemical_Potential_ev -5.1015

PM7_Electronigativity_ev 5.1015

PM7_Back_Donation_Energy_ev -0.965875

PM7_Electrophilicity_ev 3.3680991652646566

OPENEYE_Name (3~{Z})-~{N}-[(2~{R})-2-hydroxy-3-(1-piperidyl)propoxy]-1-oxido-pyridin-1-ium-3-carboximidoyl chloride

SMILES c1cc(c[n+](c1)[O-])C(=NOCC(CN2CCCCC2)O)Cl

Canonical_SMILES O[C@H](CN1CCCCC1)CO/N=C(/C1CCCN(C1)O)Cl

InChI 1/C14H20ClN3O3/c15-14(12-5-4-8-18(20)9-12)16-21-11-13(19)10-17-6-2-1-3-7-17/h4-5,8-9,13,19H,1-3,6-7,10-11H2

InChI_3D 1S/C14H26ClN3O3/c15-14(12-5-4-8-18(20)9-12)16-21-11-13(19)10-17-6-2-1-3-7-17/h12-13,19-20H,1-11H2/b16-14-/t12?,13-/m1/s1

AuxInfo 1/0/N:7,8,9,1,2,10,11,3,4,12,13,5,14,6,21,15,17,16,19,18,20/E:(2,3)(6,7)/CRV:18.5/rA:41cCCCCCCCCCCCCCCNN+NO-OOClHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;s5;;s7;s7;s8;s9;;;s12s13;w6;d3s4;s10s11s12;s16;s14;s13s15;s6;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s19;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;1.7328,-.0038,0;8.6744,2.9914,0;8.6758,1.9913,0;7.8105,3.4952,0;7.8046,1.49,0;6.9392,2.9938,0;6.0651,1.49,0;4.3316,.4925,0;5.1983,.9912,0;2.5995,.495,0;0,2.0104,0;6.9318,1.9887,0;0,3.0104,0;5.6971,.1245,0;3.4648,-.0063,0;1.7313,-1.0038,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;8.8465,3.4608,0;9.1667,2.9043,0;9.1682,2.0784,0;8.8466,1.5214,0;7.49,3.879,0;8.1332,3.8771,0;8.1261,1.1072,0;7.4841,1.1062,0;6.4464,2.9097,0;6.7698,3.4643,0;5.8157,1.9233,0;6.3145,1.0566,0;4.581,.0591,0;4.0822,.9259,0;4.949,1.4246,0;6.1971,.1237,0;

Duplicates DB05025_p0_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05025_p0_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05025_p0_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05025_p0_t0.sdf

Formula	C₁₄H₂₀ClN₃O₃
MW	313.78
InChIKey	SGEIEGAXKLMUIZ-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	7
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.38
logP	1.3791
PSA	68.53
MR	90.2633
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-21.13296
PM7_Total_Energy_ev	-3697.35602
PM7_Electronic_Energy_ev	-25843.03655
PM7_Dipole_Debye	6.60339
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.965
PM7_LUMO_Energy_ev	-1.238
PM7_COSMO_Area_square_ang	330.76
PM7_COSMO_Volue_cubic_ang	367.31
PM7_Electron_Affinity_ev	1.238
PM7_Ionization_Energy_ev	8.965
PM7_Energy_Gap_ev	7.727
PM7_Global_Hardness_ev	3.8635
PM7_Global_Softness_ev	0.2588326646822829
PM7_Chemical_Potential_ev	-5.1015
PM7_Electronigativity_ev	5.1015
PM7_Back_Donation_Energy_ev	-0.965875
PM7_Electrophilicity_ev	3.3680991652646566
OPENEYE_Name	(3~{Z})-~{N}-[(2~{R})-2-hydroxy-3-(1-piperidyl)propoxy]-1-oxido-pyridin-1-ium-3-carboximidoyl chloride
SMILES	c1cc(c[n+](c1)[O-])C(=NOCC(CN2CCCCC2)O)Cl
Canonical_SMILES	O[C@H](CN1CCCCC1)CO/N=C(/C1CCCN(C1)O)Cl
InChI	1/C14H20ClN3O3/c15-14(12-5-4-8-18(20)9-12)16-21-11-13(19)10-17-6-2-1-3-7-17/h4-5,8-9,13,19H,1-3,6-7,10-11H2
InChI_3D	1S/C14H26ClN3O3/c15-14(12-5-4-8-18(20)9-12)16-21-11-13(19)10-17-6-2-1-3-7-17/h12-13,19-20H,1-11H2/b16-14-/t12?,13-/m1/s1
AuxInfo	1/0/N:7,8,9,1,2,10,11,3,4,12,13,5,14,6,21,15,17,16,19,18,20/E:(2,3)(6,7)/CRV:18.5/rA:41cCCCCCCCCCCCCCCNN+NO-OOClHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;s5;;s7;s7;s8;s9;;;s12s13;w6;d3s4;s10s11s12;s16;s14;s13s15;s6;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s19;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;1.7328,-.0038,0;8.6744,2.9914,0;8.6758,1.9913,0;7.8105,3.4952,0;7.8046,1.49,0;6.9392,2.9938,0;6.0651,1.49,0;4.3316,.4925,0;5.1983,.9912,0;2.5995,.495,0;0,2.0104,0;6.9318,1.9887,0;0,3.0104,0;5.6971,.1245,0;3.4648,-.0063,0;1.7313,-1.0038,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;8.8465,3.4608,0;9.1667,2.9043,0;9.1682,2.0784,0;8.8466,1.5214,0;7.49,3.879,0;8.1332,3.8771,0;8.1261,1.1072,0;7.4841,1.1062,0;6.4464,2.9097,0;6.7698,3.4643,0;5.8157,1.9233,0;6.3145,1.0566,0;4.581,.0591,0;4.0822,.9259,0;4.949,1.4246,0;6.1971,.1237,0;
Duplicates	DB05025_p0_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05025_p0_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05025_p0_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05025_p0_t0.sdf