CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13328_p0 (11064)

Formula C₁₃H₁₉ClN₂O

MW 254.76

InChIKey VWYQKFLLGRBICZ-WYUMXYHSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 36

Rotat_Bonds 7

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.1

logP 3.4405

PSA 41.13

MR 72.7604

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -44.96516

PM7_Total_Energy_ev -2788.40808

PM7_Electronic_Energy_ev -18387.65272

PM7_Dipole_Debye 5.42447

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.883

PM7_LUMO_Energy_ev -0.165

PM7_COSMO_Area_square_ang 296.94

PM7_COSMO_Volue_cubic_ang 326.41

PM7_Electron_Affinity_ev 0.165

PM7_Ionization_Energy_ev 8.883

PM7_Energy_Gap_ev 8.718

PM7_Global_Hardness_ev 4.359

PM7_Global_Softness_ev 0.22941041523285158

PM7_Chemical_Potential_ev -4.524

PM7_Electronigativity_ev 4.524

PM7_Back_Donation_Energy_ev -1.08975

PM7_Electrophilicity_ev 2.347622849277357

OPENEYE_Name 2-(butylamino)-~{N}-(2-chloro-6-methyl-phenyl)acetamide

SMILES c1cc(c(c(c1)Cl)NC(=O)CNCCCC)C

Canonical_SMILES CCCCNCC(=O)Nc1c(C)cccc1Cl

InChI 1/C13H19ClN2O/c1-3-4-8-15-9-12(17)16-13-10(2)6-5-7-11(13)14/h5-7,15H,3-4,8-9H2,1-2H3,(H,16,17)/f/h16H

InChI_3D 1S/C13H19ClN2O/c1-3-4-8-15-9-12(17)16-13-10(2)6-5-7-11(13)14/h5-7,15H,3-4,8-9H2,1-2H3,(H,16,17)

AuxInfo 1/1/N:9,8,11,12,1,2,3,13,10,4,6,7,5,17,15,14,16/F:m/rA:36nCCCCCCCCCCCCCNNOClHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;d3s5;;s4;;s7;s9;s11;s12;s5s7;s10s13;d7;s6;s1;s2;s3;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;0,2.0104,0;1.7379,3.0001,0;1.7328,-.0038,0;3.4847,7.995,0;2.6054,3.4976,0;3.4818,6.995,0;3.4788,5.995,0;3.4759,4.995,0;1.735,2.0001,0;3.4729,3.995,0;.8734,3.5027,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.9834,.4289,0;1.4822,-.4364,0;2.1654,-.2544,0;2.9847,7.9965,0;3.9847,7.9935,0;3.4862,8.495,0;2.8542,3.0638,0;2.3567,3.9313,0;3.9818,6.9935,0;2.9818,6.9965,0;3.9788,5.9935,0;2.9788,5.9965,0;3.9759,4.9935,0;2.9759,4.9965,0;2.1673,1.7489,0;3.9052,3.7437,0;

Duplicates DB13328_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13328_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13328_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13328_p0.sdf

Formula	C₁₃H₁₉ClN₂O
MW	254.76
InChIKey	VWYQKFLLGRBICZ-WYUMXYHSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	36
Rotat_Bonds	7
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.1
logP	3.4405
PSA	41.13
MR	72.7604
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-44.96516
PM7_Total_Energy_ev	-2788.40808
PM7_Electronic_Energy_ev	-18387.65272
PM7_Dipole_Debye	5.42447
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.883
PM7_LUMO_Energy_ev	-0.165
PM7_COSMO_Area_square_ang	296.94
PM7_COSMO_Volue_cubic_ang	326.41
PM7_Electron_Affinity_ev	0.165
PM7_Ionization_Energy_ev	8.883
PM7_Energy_Gap_ev	8.718
PM7_Global_Hardness_ev	4.359
PM7_Global_Softness_ev	0.22941041523285158
PM7_Chemical_Potential_ev	-4.524
PM7_Electronigativity_ev	4.524
PM7_Back_Donation_Energy_ev	-1.08975
PM7_Electrophilicity_ev	2.347622849277357
OPENEYE_Name	2-(butylamino)-~{N}-(2-chloro-6-methyl-phenyl)acetamide
SMILES	c1cc(c(c(c1)Cl)NC(=O)CNCCCC)C
Canonical_SMILES	CCCCNCC(=O)Nc1c(C)cccc1Cl
InChI	1/C13H19ClN2O/c1-3-4-8-15-9-12(17)16-13-10(2)6-5-7-11(13)14/h5-7,15H,3-4,8-9H2,1-2H3,(H,16,17)/f/h16H
InChI_3D	1S/C13H19ClN2O/c1-3-4-8-15-9-12(17)16-13-10(2)6-5-7-11(13)14/h5-7,15H,3-4,8-9H2,1-2H3,(H,16,17)
AuxInfo	1/1/N:9,8,11,12,1,2,3,13,10,4,6,7,5,17,15,14,16/F:m/rA:36nCCCCCCCCCCCCCNNOClHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;d3s5;;s4;;s7;s9;s11;s12;s5s7;s10s13;d7;s6;s1;s2;s3;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;0,2.0104,0;1.7379,3.0001,0;1.7328,-.0038,0;3.4847,7.995,0;2.6054,3.4976,0;3.4818,6.995,0;3.4788,5.995,0;3.4759,4.995,0;1.735,2.0001,0;3.4729,3.995,0;.8734,3.5027,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.9834,.4289,0;1.4822,-.4364,0;2.1654,-.2544,0;2.9847,7.9965,0;3.9847,7.9935,0;3.4862,8.495,0;2.8542,3.0638,0;2.3567,3.9313,0;3.9818,6.9935,0;2.9818,6.9965,0;3.9788,5.9935,0;2.9788,5.9965,0;3.9759,4.9935,0;2.9759,4.9965,0;2.1673,1.7489,0;3.9052,3.7437,0;
Duplicates	DB13328_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13328_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13328_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13328_p0.sdf