CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04055 (4353)

Formula C₂₀H₂₁ClNO₆

MW 406.84

InChIKey HMSIYRVIPQHZBI-HBZBCPMFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 49

Number_Heavy_Atoms 28

Number_Rings 2

Number_Bonds 50

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.7

logP 3.5844

PSA 104.78

MR 105.064

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -81.29711

PM7_Total_Energy_ev -4958.87245

PM7_Electronic_Energy_ev -42397.5587

PM7_Dipole_Debye 6.56804

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.608

PM7_LUMO_Energy_ev -5.623

PM7_COSMO_Area_square_ang 362.88

PM7_COSMO_Volue_cubic_ang 466.07

PM7_Electron_Affinity_ev 5.623

PM7_Ionization_Energy_ev 12.608

PM7_Energy_Gap_ev 6.985

PM7_Global_Hardness_ev 3.4925

PM7_Global_Softness_ev 0.2863278453829635

PM7_Chemical_Potential_ev -9.1155

PM7_Electronigativity_ev 9.1155

PM7_Back_Donation_Energy_ev -0.873125

PM7_Electrophilicity_ev 11.895825375805297

OPENEYE_Name 4-(2-chlorophenyl)-1-ethyl-5-isopropoxycarbonyl-6-methyl-pyridin-1-ium-2,3-dicarboxylic acid

SMILES c1ccc(c(c1)c2c(c([n+](c(c2C(=O)OC(C)C)C)CC)C(=O)O)C(=O)O)Cl

Canonical_SMILES CC[n+]1c(C)c(C(=O)OC(C)C)c(c(c1C(=O)O)C(=O)O)c1ccccc1Cl

InChI 1/C20H20ClNO6/c1-5-22-11(4)14(20(27)28-10(2)3)15(12-8-6-7-9-13(12)21)16(18(23)24)17(22)19(25)26/h6-10H,5H2,1-4H3,(H-,23,24,25,26)/p+1/fC20H21ClNO6/h23,25H/q+1

InChI_3D 1S/C20H20ClNO6/c1-5-22-11(4)14(20(27)28-10(2)3)15(12-8-6-7-9-13(12)21)16(18(23)24)17(22)19(25)26/h6-10H,5H2,1-4H3,(H-,23,24,25,26)/p+1

AuxInfo 1/2/N:16,17,18,15,19,1,2,3,4,20,11,5,9,8,6,7,10,12,14,13,28,21,22,25,24,26,23,27/E:(2,3)(23,24)(25,26)/F:16,17,18,15,19,1,2,3,4,20,11,5,9,8,6,7,10,12,14,13,28,21,25,22,26,24,23,27/E:(2,3)/CRV:22+1,24-1/rA:49nCCCCCCCCCCCCCCCCCCCCN+OOOOOOClHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;s5;d6;s6;d4s5;s7;d8;s7;s8;s10;s11;;;;s16;s17s18;d10s11s19;d12;d13;d14;s12;s14;s13s20;s9;s1;s2;s3;s4;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s25;s26;/rC:.8721,-3.2501,0;.0089,-3.7551,0;.872,-2.25,0;-.8631,-3.2551,0;0,-1.75,0;;-.8675,.4975,0;.8675,.4975,0;-.872,-2.25,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7328,-.0038,0;2.3818,-.3797,0;-1.735,2.0001,0;2.3856,2.3732,0;0,4.0104,0;3.6126,-1.2475,0;4.6151,.4831,0;0,3.0104,0;4.1138,-.3822,0;0,2.0104,0;-1.7313,-1.0038,0;2.3803,-1.3797,0;-1.7379,3.0001,0;-2.5995,.495,0;-2.5995,1.4976,0;3.2485,.119,0;-1.7395,-1.7526,0;1.3058,-3.4988,0;.0111,-4.2551,0;1.3046,-1.9994,0;-1.2946,-3.5077,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;-.5,4.0104,0;.5,4.0104,0;0,4.5104,0;4.0452,-1.4981,0;3.3619,-1.6802,0;3.1799,-.9969,0;4.1824,.7337,0;5.0477,.2325,0;4.8657,.9157,0;.5,3.0104,0;-.5,3.0104,0;4.5465,-.6328,0;-3.0322,.2444,0;-3.0333,1.7463,0;

Duplicates DB04055

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04055.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04055.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04055.sdf

Formula	C₂₀H₂₁ClNO₆
MW	406.84
InChIKey	HMSIYRVIPQHZBI-HBZBCPMFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	49
Number_Heavy_Atoms	28
Number_Rings	2
Number_Bonds	50
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.7
logP	3.5844
PSA	104.78
MR	105.064
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-81.29711
PM7_Total_Energy_ev	-4958.87245
PM7_Electronic_Energy_ev	-42397.5587
PM7_Dipole_Debye	6.56804
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.608
PM7_LUMO_Energy_ev	-5.623
PM7_COSMO_Area_square_ang	362.88
PM7_COSMO_Volue_cubic_ang	466.07
PM7_Electron_Affinity_ev	5.623
PM7_Ionization_Energy_ev	12.608
PM7_Energy_Gap_ev	6.985
PM7_Global_Hardness_ev	3.4925
PM7_Global_Softness_ev	0.2863278453829635
PM7_Chemical_Potential_ev	-9.1155
PM7_Electronigativity_ev	9.1155
PM7_Back_Donation_Energy_ev	-0.873125
PM7_Electrophilicity_ev	11.895825375805297
OPENEYE_Name	4-(2-chlorophenyl)-1-ethyl-5-isopropoxycarbonyl-6-methyl-pyridin-1-ium-2,3-dicarboxylic acid
SMILES	c1ccc(c(c1)c2c(c([n+](c(c2C(=O)OC(C)C)C)CC)C(=O)O)C(=O)O)Cl
Canonical_SMILES	CC[n+]1c(C)c(C(=O)OC(C)C)c(c(c1C(=O)O)C(=O)O)c1ccccc1Cl
InChI	1/C20H20ClNO6/c1-5-22-11(4)14(20(27)28-10(2)3)15(12-8-6-7-9-13(12)21)16(18(23)24)17(22)19(25)26/h6-10H,5H2,1-4H3,(H-,23,24,25,26)/p+1/fC20H21ClNO6/h23,25H/q+1
InChI_3D	1S/C20H20ClNO6/c1-5-22-11(4)14(20(27)28-10(2)3)15(12-8-6-7-9-13(12)21)16(18(23)24)17(22)19(25)26/h6-10H,5H2,1-4H3,(H-,23,24,25,26)/p+1
AuxInfo	1/2/N:16,17,18,15,19,1,2,3,4,20,11,5,9,8,6,7,10,12,14,13,28,21,22,25,24,26,23,27/E:(2,3)(23,24)(25,26)/F:16,17,18,15,19,1,2,3,4,20,11,5,9,8,6,7,10,12,14,13,28,21,25,22,26,24,23,27/E:(2,3)/CRV:22+1,24-1/rA:49nCCCCCCCCCCCCCCCCCCCCN+OOOOOOClHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;s5;d6;s6;d4s5;s7;d8;s7;s8;s10;s11;;;;s16;s17s18;d10s11s19;d12;d13;d14;s12;s14;s13s20;s9;s1;s2;s3;s4;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s25;s26;/rC:.8721,-3.2501,0;.0089,-3.7551,0;.872,-2.25,0;-.8631,-3.2551,0;0,-1.75,0;;-.8675,.4975,0;.8675,.4975,0;-.872,-2.25,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7328,-.0038,0;2.3818,-.3797,0;-1.735,2.0001,0;2.3856,2.3732,0;0,4.0104,0;3.6126,-1.2475,0;4.6151,.4831,0;0,3.0104,0;4.1138,-.3822,0;0,2.0104,0;-1.7313,-1.0038,0;2.3803,-1.3797,0;-1.7379,3.0001,0;-2.5995,.495,0;-2.5995,1.4976,0;3.2485,.119,0;-1.7395,-1.7526,0;1.3058,-3.4988,0;.0111,-4.2551,0;1.3046,-1.9994,0;-1.2946,-3.5077,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;-.5,4.0104,0;.5,4.0104,0;0,4.5104,0;4.0452,-1.4981,0;3.3619,-1.6802,0;3.1799,-.9969,0;4.1824,.7337,0;5.0477,.2325,0;4.8657,.9157,0;.5,3.0104,0;-.5,3.0104,0;4.5465,-.6328,0;-3.0322,.2444,0;-3.0333,1.7463,0;
Duplicates	DB04055
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04055.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04055.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04055.sdf