CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01171_p7 (1369)

Formula C₁₃H₁₈ClN₂O₂

MW 269.75

InChIKey YHXISWVBGDMDLQ-LNJYEWCCNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 36

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 37

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.04

logP 1.945

PSA 42.77

MR 75.2279

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 84.2815

PM7_Total_Energy_ev -3063.00298

PM7_Electronic_Energy_ev -20270.02541

PM7_Dipole_Debye 15.92458

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.223

PM7_LUMO_Energy_ev -3.94

PM7_COSMO_Area_square_ang 291.73

PM7_COSMO_Volue_cubic_ang 318.8

PM7_Electron_Affinity_ev 3.94

PM7_Ionization_Energy_ev 12.223

PM7_Energy_Gap_ev 8.283

PM7_Global_Hardness_ev 4.1415

PM7_Global_Softness_ev 0.2414584087890861

PM7_Chemical_Potential_ev -8.0815

PM7_Electronigativity_ev 8.0815

PM7_Back_Donation_Energy_ev -1.035375

PM7_Electrophilicity_ev 7.884901877339129

OPENEYE_Name 4-chloro-~{N}-(2-morpholin-4-ium-4-ylethyl)benzamide

SMILES c1cc(ccc1C(=O)NCC[NH+]2CCOCC2)Cl

Canonical_SMILES O=C(c1ccc(cc1)Cl)NCC[NH+]1CCOCC1

InChI 1/C13H17ClN2O2/c14-12-3-1-11(2-4-12)13(17)15-5-6-16-7-9-18-10-8-16/h1-4H,5-10H2,(H,15,17)/p+1/fC13H18ClN2O2/h15-16H/q+1

InChI_3D 1S/C13H17ClN2O2/c14-12-3-1-11(2-4-12)13(17)15-5-6-16-7-9-18-10-8-16/h1-4H,5-10H2,(H,15,17)/p+1

AuxInfo 1/1/N:1,2,3,4,13,12,8,9,10,11,5,6,7,18,15,14,16,17/E:(1,2)(3,4)(7,8)(9,10)/F:m/E:m/rA:36nCCCCCCCCCCCCCN+NOOClHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;s8;s9;;s12;s8s9s12;s7s13;d7;s10s11;s6;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s14;/rC:5.8867,-3.7909,0;4.5565,-4.9049,0;6.5321,-4.5616,0;5.2019,-5.6755,0;4.9022,-3.9665,0;6.193,-5.5078,0;4.2601,-3.1998,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;1.9911,-1.8392,0;2.6331,-2.6058,0;.8675,-.4975,0;3.2752,-3.3725,0;4.6031,-2.2604,0;.8675,1.5129,0;6.835,-6.2744,0;6.0575,-3.321,0;4.0639,-4.9905,0;7.0243,-4.4738,0;5.0291,-6.1447,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;1.6077,-2.1602,0;2.3744,-1.5181,0;3.0165,-2.2848,0;2.2498,-2.9269,0;3.1037,-3.8422,0;.5465,-.8808,0;

Duplicates DB01171_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01171_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01171_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01171_p7.sdf

Formula	C₁₃H₁₈ClN₂O₂
MW	269.75
InChIKey	YHXISWVBGDMDLQ-LNJYEWCCNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	36
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	37
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.04
logP	1.945
PSA	42.77
MR	75.2279
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	84.2815
PM7_Total_Energy_ev	-3063.00298
PM7_Electronic_Energy_ev	-20270.02541
PM7_Dipole_Debye	15.92458
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.223
PM7_LUMO_Energy_ev	-3.94
PM7_COSMO_Area_square_ang	291.73
PM7_COSMO_Volue_cubic_ang	318.8
PM7_Electron_Affinity_ev	3.94
PM7_Ionization_Energy_ev	12.223
PM7_Energy_Gap_ev	8.283
PM7_Global_Hardness_ev	4.1415
PM7_Global_Softness_ev	0.2414584087890861
PM7_Chemical_Potential_ev	-8.0815
PM7_Electronigativity_ev	8.0815
PM7_Back_Donation_Energy_ev	-1.035375
PM7_Electrophilicity_ev	7.884901877339129
OPENEYE_Name	4-chloro-~{N}-(2-morpholin-4-ium-4-ylethyl)benzamide
SMILES	c1cc(ccc1C(=O)NCC[NH+]2CCOCC2)Cl
Canonical_SMILES	O=C(c1ccc(cc1)Cl)NCC[NH+]1CCOCC1
InChI	1/C13H17ClN2O2/c14-12-3-1-11(2-4-12)13(17)15-5-6-16-7-9-18-10-8-16/h1-4H,5-10H2,(H,15,17)/p+1/fC13H18ClN2O2/h15-16H/q+1
InChI_3D	1S/C13H17ClN2O2/c14-12-3-1-11(2-4-12)13(17)15-5-6-16-7-9-18-10-8-16/h1-4H,5-10H2,(H,15,17)/p+1
AuxInfo	1/1/N:1,2,3,4,13,12,8,9,10,11,5,6,7,18,15,14,16,17/E:(1,2)(3,4)(7,8)(9,10)/F:m/E:m/rA:36nCCCCCCCCCCCCCN+NOOClHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;s8;s9;;s12;s8s9s12;s7s13;d7;s10s11;s6;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s14;/rC:5.8867,-3.7909,0;4.5565,-4.9049,0;6.5321,-4.5616,0;5.2019,-5.6755,0;4.9022,-3.9665,0;6.193,-5.5078,0;4.2601,-3.1998,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;1.9911,-1.8392,0;2.6331,-2.6058,0;.8675,-.4975,0;3.2752,-3.3725,0;4.6031,-2.2604,0;.8675,1.5129,0;6.835,-6.2744,0;6.0575,-3.321,0;4.0639,-4.9905,0;7.0243,-4.4738,0;5.0291,-6.1447,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;1.6077,-2.1602,0;2.3744,-1.5181,0;3.0165,-2.2848,0;2.2498,-2.9269,0;3.1037,-3.8422,0;.5465,-.8808,0;
Duplicates	DB01171_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01171_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01171_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01171_p7.sdf