CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04856 (5200)

Formula C₂₁H₃₀Cl₂N₂O₅

MW 461.38

InChIKey QNQZBKQEIFTHFZ-PWIKPTQSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 30

Number_Rings 1

Number_Bonds 60

Rotat_Bonds 17

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.48

logP 4.4028

PSA 95.94

MR 117.902

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -241.20278

PM7_Total_Energy_ev -5368.55633

PM7_Electronic_Energy_ev -45835.748

PM7_Dipole_Debye 4.4284

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.617

PM7_LUMO_Energy_ev -1.108

PM7_COSMO_Area_square_ang 475.09

PM7_COSMO_Volue_cubic_ang 550.79

PM7_Electron_Affinity_ev 1.108

PM7_Ionization_Energy_ev 9.617

PM7_Energy_Gap_ev 8.509

PM7_Global_Hardness_ev 4.2545

PM7_Global_Softness_ev 0.2350452462098954

PM7_Chemical_Potential_ev -5.3625

PM7_Electronigativity_ev 5.3625

PM7_Back_Donation_Energy_ev -1.063625

PM7_Electrophilicity_ev 3.3795282935715125

OPENEYE_Name (4~{R})-4-[(3,4-dichlorobenzoyl)amino]-5-[3-methoxypropyl(pentyl)amino]-5-oxo-pentanoic acid

SMILES c1cc(c(cc1C(=O)NC(C(=O)N(CCCCC)CCCOC)CCC(=O)O)Cl)Cl

Canonical_SMILES CCCCCN(C(=O)[C@H](NC(=O)c1ccc(c(c1)Cl)Cl)CCC(=O)O)CCCOC

InChI 1/C21H30Cl2N2O5/c1-3-4-5-11-25(12-6-13-30-2)21(29)18(9-10-19(26)27)24-20(28)15-7-8-16(22)17(23)14-15/h7-8,14,18H,3-6,9-13H2,1-2H3,(H,24,28)(H,26,27)/f/h24,26H

InChI_3D 1S/C21H30Cl2N2O5/c1-3-4-5-11-25(12-6-13-30-2)21(29)18(9-10-19(26)27)24-20(28)15-7-8-16(22)17(23)14-15/h7-8,14,18H,3-6,9-13H2,1-2H3,(H,24,28)(H,26,27)/t18-/m1/s1

AuxInfo 1/1/N:10,11,13,15,16,17,1,2,14,12,18,19,20,3,4,5,6,21,9,7,8,29,30,22,23,26,27,24,25,28/E:(26,27)/F:10,11,13,15,16,17,1,2,14,12,18,19,20,3,4,5,6,21,9,7,8,29,30,22,23,27,26,24,25,28/rA:60cCCCCCCCCCCCCCCCCCCCCCNNOOOOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;;;;;s9;s10;s12;s13;s15;;s16;s17;s17;s8s14;s7s21;s8s18s19;d7;d8;d9;s9;s11s20;s5;s6;s1;s2;s3;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s27;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;4.3301,-.5075,0;1.9611,-2.6022,0;5.2042,4.9912,0;6.7903,-3.2431,0;2.4623,-1.7369,0;5.2027,3.9912,0;2.9636,-.8716,0;5.2012,2.9912,0;5.1998,1.9912,0;6.9275,-1.0113,0;5.1983,.9912,0;6.0622,-.51,0;7.7928,-1.5125,0;3.4648,-.0063,0;2.5995,.495,0;5.1969,-.0088,0;1.7313,-1.0038,0;4.3287,-1.5075,0;.9611,-2.6007,0;2.4598,-3.4689,0;7.2915,-2.3778,0;-1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;4.7042,4.9919,0;5.7041,4.9905,0;5.2049,5.4912,0;7.2229,-3.4938,0;6.3576,-2.9925,0;6.5397,-3.6758,0;2.0297,-1.4862,0;2.895,-1.9875,0;5.7027,3.9905,0;4.7027,3.9919,0;2.5309,-.6209,0;3.3962,-1.1222,0;5.7012,2.9905,0;4.7012,2.9919,0;5.6998,1.9905,0;4.6998,1.9919,0;7.1781,-.5786,0;6.6769,-1.4439,0;5.6983,.9905,0;4.6983,.9919,0;5.8116,-.9427,0;6.3128,-.0774,0;8.2254,-1.7632,0;8.0434,-1.0799,0;3.7155,.4264,0;2.6003,.995,0;2.2092,-3.9016,0;

Duplicates DB04856

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04856.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04856.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04856.sdf

Formula	C₂₁H₃₀Cl₂N₂O₅
MW	461.38
InChIKey	QNQZBKQEIFTHFZ-PWIKPTQSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	30
Number_Rings	1
Number_Bonds	60
Rotat_Bonds	17
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.48
logP	4.4028
PSA	95.94
MR	117.902
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-241.20278
PM7_Total_Energy_ev	-5368.55633
PM7_Electronic_Energy_ev	-45835.748
PM7_Dipole_Debye	4.4284
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.617
PM7_LUMO_Energy_ev	-1.108
PM7_COSMO_Area_square_ang	475.09
PM7_COSMO_Volue_cubic_ang	550.79
PM7_Electron_Affinity_ev	1.108
PM7_Ionization_Energy_ev	9.617
PM7_Energy_Gap_ev	8.509
PM7_Global_Hardness_ev	4.2545
PM7_Global_Softness_ev	0.2350452462098954
PM7_Chemical_Potential_ev	-5.3625
PM7_Electronigativity_ev	5.3625
PM7_Back_Donation_Energy_ev	-1.063625
PM7_Electrophilicity_ev	3.3795282935715125
OPENEYE_Name	(4~{R})-4-[(3,4-dichlorobenzoyl)amino]-5-[3-methoxypropyl(pentyl)amino]-5-oxo-pentanoic acid
SMILES	c1cc(c(cc1C(=O)NC(C(=O)N(CCCCC)CCCOC)CCC(=O)O)Cl)Cl
Canonical_SMILES	CCCCCN(C(=O)[C@H](NC(=O)c1ccc(c(c1)Cl)Cl)CCC(=O)O)CCCOC
InChI	1/C21H30Cl2N2O5/c1-3-4-5-11-25(12-6-13-30-2)21(29)18(9-10-19(26)27)24-20(28)15-7-8-16(22)17(23)14-15/h7-8,14,18H,3-6,9-13H2,1-2H3,(H,24,28)(H,26,27)/f/h24,26H
InChI_3D	1S/C21H30Cl2N2O5/c1-3-4-5-11-25(12-6-13-30-2)21(29)18(9-10-19(26)27)24-20(28)15-7-8-16(22)17(23)14-15/h7-8,14,18H,3-6,9-13H2,1-2H3,(H,24,28)(H,26,27)/t18-/m1/s1
AuxInfo	1/1/N:10,11,13,15,16,17,1,2,14,12,18,19,20,3,4,5,6,21,9,7,8,29,30,22,23,26,27,24,25,28/E:(26,27)/F:10,11,13,15,16,17,1,2,14,12,18,19,20,3,4,5,6,21,9,7,8,29,30,22,23,27,26,24,25,28/rA:60cCCCCCCCCCCCCCCCCCCCCCNNOOOOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;;;;;s9;s10;s12;s13;s15;;s16;s17;s17;s8s14;s7s21;s8s18s19;d7;d8;d9;s9;s11s20;s5;s6;s1;s2;s3;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s27;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;4.3301,-.5075,0;1.9611,-2.6022,0;5.2042,4.9912,0;6.7903,-3.2431,0;2.4623,-1.7369,0;5.2027,3.9912,0;2.9636,-.8716,0;5.2012,2.9912,0;5.1998,1.9912,0;6.9275,-1.0113,0;5.1983,.9912,0;6.0622,-.51,0;7.7928,-1.5125,0;3.4648,-.0063,0;2.5995,.495,0;5.1969,-.0088,0;1.7313,-1.0038,0;4.3287,-1.5075,0;.9611,-2.6007,0;2.4598,-3.4689,0;7.2915,-2.3778,0;-1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;4.7042,4.9919,0;5.7041,4.9905,0;5.2049,5.4912,0;7.2229,-3.4938,0;6.3576,-2.9925,0;6.5397,-3.6758,0;2.0297,-1.4862,0;2.895,-1.9875,0;5.7027,3.9905,0;4.7027,3.9919,0;2.5309,-.6209,0;3.3962,-1.1222,0;5.7012,2.9905,0;4.7012,2.9919,0;5.6998,1.9905,0;4.6998,1.9919,0;7.1781,-.5786,0;6.6769,-1.4439,0;5.6983,.9905,0;4.6983,.9919,0;5.8116,-.9427,0;6.3128,-.0774,0;8.2254,-1.7632,0;8.0434,-1.0799,0;3.7155,.4264,0;2.6003,.995,0;2.2092,-3.9016,0;
Duplicates	DB04856
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04856.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04856.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04856.sdf