CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07899 (7404)

Formula C₁₆H₂₁ClN₂O₃

MW 324.81

InChIKey WABWAIGLGFELMI-VEWCPZSHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 22

Number_Rings 1

Number_Bonds 43

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.4

logP 2.2183

PSA 75.27

MR 85.6704

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -141.16368

PM7_Total_Energy_ev -3775.29615

PM7_Electronic_Energy_ev -28909.00696

PM7_Dipole_Debye 4.07939

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.479

PM7_LUMO_Energy_ev 0.139

PM7_COSMO_Area_square_ang 326.37

PM7_COSMO_Volue_cubic_ang 397.83

PM7_Electron_Affinity_ev -0.139

PM7_Ionization_Energy_ev 9.479

PM7_Energy_Gap_ev 9.618

PM7_Global_Hardness_ev 4.809

PM7_Global_Softness_ev 0.20794343938448742

PM7_Chemical_Potential_ev -4.67

PM7_Electronigativity_ev 4.67

PM7_Back_Donation_Energy_ev -1.20225

PM7_Electrophilicity_ev 2.267508837596174

OPENEYE_Name (2~{S})-2-acetamido-~{N}-[(1~{S})-1-benzyl-4-chloro-2-oxo-butyl]propanamide

SMILES c1ccc(cc1)CC(C(=O)CCCl)NC(=O)C(C)NC(=O)C

Canonical_SMILES ClCCC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C)C)Cc1ccccc1

InChI 1/C16H21ClN2O3/c1-11(18-12(2)20)16(22)19-14(15(21)8-9-17)10-13-6-4-3-5-7-13/h3-7,11,14H,8-10H2,1-2H3,(H,18,20)(H,19,22)/f/h18-19H

InChI_3D 1S/C16H21ClN2O3/c1-11(18-12(2)20)16(22)19-14(15(21)8-9-17)10-13-6-4-3-5-7-13/h3-7,11,14H,8-10H2,1-2H3,(H,18,20)(H,19,22)/t11-,14-/m0/s1

AuxInfo 1/1/N:11,10,1,2,3,4,5,13,14,12,16,8,6,15,7,9,22,18,17,20,19,21/E:(4,5)(6,7)/F:m/E:m/rA:43cCCCCCCCCCCCCCCCCNNOOOClHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s8;;s6;s7;s13;s7s12;s9s11;s9s15;s8s16;d7;d8;d9;s14;s1;s2;s3;s4;s5;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,5.0104,0;-3.366,6.3764,0;-1.5,4.8764,0;-3.366,7.3764,0;-3.5,4.8764,0;0,3.0104,0;.866,5.5104,0;1.732,6.0104,0;0,4.0104,0;-2.5,4.8764,0;-1,4.0104,0;-2.5,5.8764,0;-.866,5.5104,0;-4.2321,5.8764,0;-1,5.7425,0;2.5981,6.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.866,7.3764,0;-2.866,7.3764,0;-3.366,7.8764,0;-3.5,5.3764,0;-3.5,4.3764,0;-4,4.8764,0;.5,3.0104,0;-.5,3.0104,0;.616,5.9434,0;1.116,5.0774,0;1.482,6.4434,0;1.9821,5.5774,0;.5,4.0104,0;-2.5,4.3764,0;-1.25,3.5774,0;-2.067,6.1264,0;

Duplicates DB07899

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07899.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07899.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07899.sdf

Formula	C₁₆H₂₁ClN₂O₃
MW	324.81
InChIKey	WABWAIGLGFELMI-VEWCPZSHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	22
Number_Rings	1
Number_Bonds	43
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.4
logP	2.2183
PSA	75.27
MR	85.6704
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-141.16368
PM7_Total_Energy_ev	-3775.29615
PM7_Electronic_Energy_ev	-28909.00696
PM7_Dipole_Debye	4.07939
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.479
PM7_LUMO_Energy_ev	0.139
PM7_COSMO_Area_square_ang	326.37
PM7_COSMO_Volue_cubic_ang	397.83
PM7_Electron_Affinity_ev	-0.139
PM7_Ionization_Energy_ev	9.479
PM7_Energy_Gap_ev	9.618
PM7_Global_Hardness_ev	4.809
PM7_Global_Softness_ev	0.20794343938448742
PM7_Chemical_Potential_ev	-4.67
PM7_Electronigativity_ev	4.67
PM7_Back_Donation_Energy_ev	-1.20225
PM7_Electrophilicity_ev	2.267508837596174
OPENEYE_Name	(2~{S})-2-acetamido-~{N}-[(1~{S})-1-benzyl-4-chloro-2-oxo-butyl]propanamide
SMILES	c1ccc(cc1)CC(C(=O)CCCl)NC(=O)C(C)NC(=O)C
Canonical_SMILES	ClCCC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C)C)Cc1ccccc1
InChI	1/C16H21ClN2O3/c1-11(18-12(2)20)16(22)19-14(15(21)8-9-17)10-13-6-4-3-5-7-13/h3-7,11,14H,8-10H2,1-2H3,(H,18,20)(H,19,22)/f/h18-19H
InChI_3D	1S/C16H21ClN2O3/c1-11(18-12(2)20)16(22)19-14(15(21)8-9-17)10-13-6-4-3-5-7-13/h3-7,11,14H,8-10H2,1-2H3,(H,18,20)(H,19,22)/t11-,14-/m0/s1
AuxInfo	1/1/N:11,10,1,2,3,4,5,13,14,12,16,8,6,15,7,9,22,18,17,20,19,21/E:(4,5)(6,7)/F:m/E:m/rA:43cCCCCCCCCCCCCCCCCNNOOOClHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s8;;s6;s7;s13;s7s12;s9s11;s9s15;s8s16;d7;d8;d9;s14;s1;s2;s3;s4;s5;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,5.0104,0;-3.366,6.3764,0;-1.5,4.8764,0;-3.366,7.3764,0;-3.5,4.8764,0;0,3.0104,0;.866,5.5104,0;1.732,6.0104,0;0,4.0104,0;-2.5,4.8764,0;-1,4.0104,0;-2.5,5.8764,0;-.866,5.5104,0;-4.2321,5.8764,0;-1,5.7425,0;2.5981,6.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.866,7.3764,0;-2.866,7.3764,0;-3.366,7.8764,0;-3.5,5.3764,0;-3.5,4.3764,0;-4,4.8764,0;.5,3.0104,0;-.5,3.0104,0;.616,5.9434,0;1.116,5.0774,0;1.482,6.4434,0;1.9821,5.5774,0;.5,4.0104,0;-2.5,4.3764,0;-1.25,3.5774,0;-2.067,6.1264,0;
Duplicates	DB07899
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07899.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07899.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07899.sdf