CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04642 (4957)

Formula C₂₁H₂₁Cl₃N₂O₅

MW 487.77

InChIKey XQTOWNDCHQJXOQ-PLJOYGPPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 31

Number_Rings 2

Number_Bonds 53

Rotat_Bonds 14

Unbranched_Chain 7

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 5.51

logP 6.4865

PSA 104.73

MR 120.99

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -196.28192

PM7_Total_Energy_ev -5513.27973

PM7_Electronic_Energy_ev -41541.50639

PM7_Dipole_Debye 8.23056

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.348

PM7_LUMO_Energy_ev -1.301

PM7_COSMO_Area_square_ang 475.11

PM7_COSMO_Volue_cubic_ang 536.54

PM7_Electron_Affinity_ev 1.301

PM7_Ionization_Energy_ev 9.348

PM7_Energy_Gap_ev 8.047

PM7_Global_Hardness_ev 4.0235

PM7_Global_Softness_ev 0.24853982850751832

PM7_Chemical_Potential_ev -5.3245

PM7_Electronigativity_ev 5.3245

PM7_Back_Donation_Energy_ev -1.005875

PM7_Electrophilicity_ev 3.523089381135827

OPENEYE_Name 7-[2,6-dichloro-4-[(2-chlorobenzoyl)carbamoylamino]phenoxy]heptanoic acid

SMILES c1ccc(c(c1)C(=O)NC(=O)Nc2cc(c(c(c2)Cl)OCCCCCCC(=O)O)Cl)Cl

Canonical_SMILES O=C(NC(=O)c1ccccc1Cl)Nc1cc(Cl)c(c(c1)Cl)OCCCCCCC(=O)O

InChI 1/C21H21Cl3N2O5/c22-15-8-5-4-7-14(15)20(29)26-21(30)25-13-11-16(23)19(17(24)12-13)31-10-6-2-1-3-9-18(27)28/h4-5,7-8,11-12H,1-3,6,9-10H2,(H,27,28)(H2,25,26,29,30)/f/h25-27H

InChI_3D 1S/C21H21Cl3N2O5/c22-15-8-5-4-7-14(15)20(29)26-21(30)25-13-11-16(23)19(17(24)12-13)31-10-6-2-1-3-9-18(27)28/h4-5,7-8,11-12H,1-3,6,9-10H2,(H,27,28)(H2,25,26,29,30)

AuxInfo 1/1/N:18,19,17,1,2,20,3,4,16,21,5,6,8,7,10,11,12,14,9,13,15,29,30,31,22,23,25,27,24,26,28/E:(11,12)(16,17)(23,24)(27,28)/F:18,19,17,1,2,20,3,4,16,21,5,6,8,7,10,11,12,14,9,13,15,29,30,31,22,23,27,25,24,26,28/E:(11,12)(16,17)(23,24)/rA:52nCCCCCCCCCCCCCCCCCCCCCNNOOOOOClClClHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;d5s6;;d4s7;s5d9;d6s9;s7;;;s14;s16;s17;s18;s19;s20;s8s15;s13s15;d13;d14;d15;s14;s9s21;s10;s11;s12;s1;s2;s3;s4;s5;s6;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s27;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;4.3412,4.4937,0;3.4803,6.0002,0;.8675,1.5027,0;3.4759,4.995,0;5.2153,5.9926,0;0,2.0104,0;5.2109,4.9874,0;4.35,6.5041,0;1.735,2.0001,0;6.1364,13.486,0;2.6054,3.4976,0;6.1291,12.486,0;6.1217,11.4861,0;6.1144,10.4861,0;6.107,9.4861,0;6.0997,8.4861,0;6.0923,7.4862,0;2.6084,4.4976,0;1.7379,3.0001,0;2.5995,1.4976,0;7.0061,13.9796,0;3.47,2.995,0;5.2741,13.9924,0;6.085,6.4862,0;0,3.0104,0;6.074,4.4823,0;4.3544,7.5041,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;4.339,3.9937,0;3.0477,6.2508,0;6.6291,12.4824,0;5.6291,12.4897,0;6.6217,11.4824,0;5.6218,11.4897,0;6.6144,10.4824,0;5.6144,10.4898,0;6.607,9.4824,0;5.607,9.4898,0;6.5997,8.4825,0;5.5997,8.4898,0;6.5923,7.4825,0;5.5923,7.4898,0;2.1761,4.7489,0;1.3057,3.2514,0;5.2778,14.4923,0;

Duplicates DB04642

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04642.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04642.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04642.sdf

Formula	C₂₁H₂₁Cl₃N₂O₅
MW	487.77
InChIKey	XQTOWNDCHQJXOQ-PLJOYGPPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	31
Number_Rings	2
Number_Bonds	53
Rotat_Bonds	14
Unbranched_Chain	7
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	5.51
logP	6.4865
PSA	104.73
MR	120.99
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-196.28192
PM7_Total_Energy_ev	-5513.27973
PM7_Electronic_Energy_ev	-41541.50639
PM7_Dipole_Debye	8.23056
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.348
PM7_LUMO_Energy_ev	-1.301
PM7_COSMO_Area_square_ang	475.11
PM7_COSMO_Volue_cubic_ang	536.54
PM7_Electron_Affinity_ev	1.301
PM7_Ionization_Energy_ev	9.348
PM7_Energy_Gap_ev	8.047
PM7_Global_Hardness_ev	4.0235
PM7_Global_Softness_ev	0.24853982850751832
PM7_Chemical_Potential_ev	-5.3245
PM7_Electronigativity_ev	5.3245
PM7_Back_Donation_Energy_ev	-1.005875
PM7_Electrophilicity_ev	3.523089381135827
OPENEYE_Name	7-[2,6-dichloro-4-[(2-chlorobenzoyl)carbamoylamino]phenoxy]heptanoic acid
SMILES	c1ccc(c(c1)C(=O)NC(=O)Nc2cc(c(c(c2)Cl)OCCCCCCC(=O)O)Cl)Cl
Canonical_SMILES	O=C(NC(=O)c1ccccc1Cl)Nc1cc(Cl)c(c(c1)Cl)OCCCCCCC(=O)O
InChI	1/C21H21Cl3N2O5/c22-15-8-5-4-7-14(15)20(29)26-21(30)25-13-11-16(23)19(17(24)12-13)31-10-6-2-1-3-9-18(27)28/h4-5,7-8,11-12H,1-3,6,9-10H2,(H,27,28)(H2,25,26,29,30)/f/h25-27H
InChI_3D	1S/C21H21Cl3N2O5/c22-15-8-5-4-7-14(15)20(29)26-21(30)25-13-11-16(23)19(17(24)12-13)31-10-6-2-1-3-9-18(27)28/h4-5,7-8,11-12H,1-3,6,9-10H2,(H,27,28)(H2,25,26,29,30)
AuxInfo	1/1/N:18,19,17,1,2,20,3,4,16,21,5,6,8,7,10,11,12,14,9,13,15,29,30,31,22,23,25,27,24,26,28/E:(11,12)(16,17)(23,24)(27,28)/F:18,19,17,1,2,20,3,4,16,21,5,6,8,7,10,11,12,14,9,13,15,29,30,31,22,23,27,25,24,26,28/E:(11,12)(16,17)(23,24)/rA:52nCCCCCCCCCCCCCCCCCCCCCNNOOOOOClClClHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;d5s6;;d4s7;s5d9;d6s9;s7;;;s14;s16;s17;s18;s19;s20;s8s15;s13s15;d13;d14;d15;s14;s9s21;s10;s11;s12;s1;s2;s3;s4;s5;s6;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s27;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;4.3412,4.4937,0;3.4803,6.0002,0;.8675,1.5027,0;3.4759,4.995,0;5.2153,5.9926,0;0,2.0104,0;5.2109,4.9874,0;4.35,6.5041,0;1.735,2.0001,0;6.1364,13.486,0;2.6054,3.4976,0;6.1291,12.486,0;6.1217,11.4861,0;6.1144,10.4861,0;6.107,9.4861,0;6.0997,8.4861,0;6.0923,7.4862,0;2.6084,4.4976,0;1.7379,3.0001,0;2.5995,1.4976,0;7.0061,13.9796,0;3.47,2.995,0;5.2741,13.9924,0;6.085,6.4862,0;0,3.0104,0;6.074,4.4823,0;4.3544,7.5041,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;4.339,3.9937,0;3.0477,6.2508,0;6.6291,12.4824,0;5.6291,12.4897,0;6.6217,11.4824,0;5.6218,11.4897,0;6.6144,10.4824,0;5.6144,10.4898,0;6.607,9.4824,0;5.607,9.4898,0;6.5997,8.4825,0;5.5997,8.4898,0;6.5923,7.4825,0;5.5923,7.4898,0;2.1761,4.7489,0;1.3057,3.2514,0;5.2778,14.4923,0;
Duplicates	DB04642
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04642.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04642.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04642.sdf