CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01171_p0 (1368)

Formula C₁₃H₁₇ClN₂O₂

MW 268.74

InChIKey YHXISWVBGDMDLQ-YAQRNVERNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 36

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.04

logP 1.7308

PSA 41.57

MR 74.2652

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -57.71931

PM7_Total_Energy_ev -3055.85681

PM7_Electronic_Energy_ev -19509.3996

PM7_Dipole_Debye 3.02885

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.048

PM7_LUMO_Energy_ev -0.875

PM7_COSMO_Area_square_ang 295.18

PM7_COSMO_Volue_cubic_ang 316.39

PM7_Electron_Affinity_ev 0.875

PM7_Ionization_Energy_ev 9.048

PM7_Energy_Gap_ev 8.173

PM7_Global_Hardness_ev 4.0865

PM7_Global_Softness_ev 0.2447081854888046

PM7_Chemical_Potential_ev -4.9615

PM7_Electronigativity_ev 4.9615

PM7_Back_Donation_Energy_ev -1.021625

PM7_Electrophilicity_ev 3.011927352257433

OPENEYE_Name 4-chloro-~{N}-(2-morpholinoethyl)benzamide

SMILES c1cc(ccc1C(=O)NCCN2CCOCC2)Cl

Canonical_SMILES O=C(c1ccc(cc1)Cl)NCCN1CCOCC1

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)/f/h15H

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)

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:35nCCCCCCCCCCCCCNNOOClHHHHHHHHHHHHHHHHH/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;/rC:2.601,-5.495,0;.866,-5.495,0;2.601,-6.5002,0;.866,-6.5002,0;1.7335,-4.9975,0;1.7335,-7.0079,0;1.7335,-3.9975,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;.8675,-1.4975,0;.8675,-2.4975,0;.8675,-.4975,0;.8675,-3.4975,0;2.5996,-3.4975,0;.8675,1.5129,0;1.7335,-8.0079,0;3.0337,-5.2444,0;.4334,-5.2444,0;3.0348,-6.7489,0;.4323,-6.7489,0;-.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;.3675,-1.4975,0;1.3675,-1.4975,0;1.3675,-2.4975,0;.3675,-2.4975,0;.4345,-3.7475,0;

Duplicates DB01171_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01171_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01171_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01171_p0.sdf

Formula	C₁₃H₁₇ClN₂O₂
MW	268.74
InChIKey	YHXISWVBGDMDLQ-YAQRNVERNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	36
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.04
logP	1.7308
PSA	41.57
MR	74.2652
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-57.71931
PM7_Total_Energy_ev	-3055.85681
PM7_Electronic_Energy_ev	-19509.3996
PM7_Dipole_Debye	3.02885
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.048
PM7_LUMO_Energy_ev	-0.875
PM7_COSMO_Area_square_ang	295.18
PM7_COSMO_Volue_cubic_ang	316.39
PM7_Electron_Affinity_ev	0.875
PM7_Ionization_Energy_ev	9.048
PM7_Energy_Gap_ev	8.173
PM7_Global_Hardness_ev	4.0865
PM7_Global_Softness_ev	0.2447081854888046
PM7_Chemical_Potential_ev	-4.9615
PM7_Electronigativity_ev	4.9615
PM7_Back_Donation_Energy_ev	-1.021625
PM7_Electrophilicity_ev	3.011927352257433
OPENEYE_Name	4-chloro-~{N}-(2-morpholinoethyl)benzamide
SMILES	c1cc(ccc1C(=O)NCCN2CCOCC2)Cl
Canonical_SMILES	O=C(c1ccc(cc1)Cl)NCCN1CCOCC1
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)/f/h15H
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)
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:35nCCCCCCCCCCCCCNNOOClHHHHHHHHHHHHHHHHH/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;/rC:2.601,-5.495,0;.866,-5.495,0;2.601,-6.5002,0;.866,-6.5002,0;1.7335,-4.9975,0;1.7335,-7.0079,0;1.7335,-3.9975,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;.8675,-1.4975,0;.8675,-2.4975,0;.8675,-.4975,0;.8675,-3.4975,0;2.5996,-3.4975,0;.8675,1.5129,0;1.7335,-8.0079,0;3.0337,-5.2444,0;.4334,-5.2444,0;3.0348,-6.7489,0;.4323,-6.7489,0;-.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;.3675,-1.4975,0;1.3675,-1.4975,0;1.3675,-2.4975,0;.3675,-2.4975,0;.4345,-3.7475,0;
Duplicates	DB01171_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01171_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01171_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01171_p0.sdf