CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13125 (10890)

Formula C₂₉H₃₂Cl₂N₂O₅S

MW 591.55

InChIKey NOZIJMHMKORZBA-BEFZCSJLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 39

Number_Rings 3

Number_Bonds 73

Rotat_Bonds 15

Unbranched_Chain 7

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 2

XLogP3 0

XLogP 7.61

logP 8.5966

PSA 125.99

MR 159.453

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -145.78165

PM7_Total_Energy_ev -6552.75311

PM7_Electronic_Energy_ev -59583.21358

PM7_Dipole_Debye 6.06346

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.054

PM7_LUMO_Energy_ev -1.429

PM7_COSMO_Area_square_ang 591.04

PM7_COSMO_Volue_cubic_ang 678.95

PM7_Electron_Affinity_ev 1.429

PM7_Ionization_Energy_ev 9.054

PM7_Energy_Gap_ev 7.625

PM7_Global_Hardness_ev 3.8125

PM7_Global_Softness_ev 0.26229508196721313

PM7_Chemical_Potential_ev -5.2415

PM7_Electronigativity_ev 5.2415

PM7_Back_Donation_Energy_ev -0.953125

PM7_Electrophilicity_ev 3.603058655737705

OPENEYE_Name (~{E})-3-[2,6-dichloro-4-[[4-[3-[(1~{S})-1-hexoxyethyl]-2-methoxy-phenyl]thiazol-2-yl]carbamoyl]phenyl]-2-methyl-prop-2-enoic acid

SMILES c1cc(c(c(c1)C(C)OCCCCCC)OC)c2csc(n2)NC(=O)c3cc(c(c(c3)Cl)C=C(C(=O)O)C)Cl

Canonical_SMILES CCCCCCO[C@H](c1cccc(c1OC)c1csc(n1)NC(=O)c1cc(Cl)c(c(c1)Cl)/C=C(/C(=O)O)C)C

InChI 1/C29H32Cl2N2O5S/c1-5-6-7-8-12-38-18(3)20-10-9-11-21(26(20)37-4)25-16-39-29(32-25)33-27(34)19-14-23(30)22(24(31)15-19)13-17(2)28(35)36/h9-11,13-16,18H,5-8,12H2,1-4H3,(H,35,36)(H,32,33,34)/f/h33,35H

InChI_3D 1S/C29H32Cl2N2O5S/c1-5-6-7-8-12-38-18(3)20-10-9-11-21(26(20)37-4)25-16-39-29(32-25)33-27(34)19-14-23(30)22(24(31)15-19)13-17(2)28(35)36/h9-11,13-16,18H,5-8,12H2,1-4H3,(H,35,36)(H,32,33,34)/b17-13+/t18-/m0/s1

AuxInfo 1/1/N:21,20,22,23,24,25,26,27,1,3,2,28,16,4,5,6,18,29,8,10,7,9,12,13,14,11,17,19,15,38,39,30,31,32,33,34,35,36,37/E:(14,15)(23,24)(30,31)(35,36)/F:21,20,22,23,24,25,26,27,1,3,2,28,16,4,5,6,18,29,8,10,7,9,12,13,14,11,17,19,15,38,39,30,31,32,34,33,35,36,37/E:(14,15)(23,24)(30,31)/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOSClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2;d4s5;;d3;d7s10;s4d9;d5s9;d6s7;;s9;s8;w16;s18;s18;;;;s21;s24;s25;s26;s27;s10s22;s14d15;s15s17;d17;d19;s19;s11s23;s28s29;s6s15;s12;s13;s1;s2;s3;s4;s5;s6;s16;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s31;s34;/rC:-2.6187,-2.1133,0;-2.0297,-1.3051,0;-2.2185,-3.0298,0;3.6359,3.5229,0;4.1723,1.8728,0;-.3065,.9519,0;-1.0305,-1.4144,0;3.4252,2.5453,0;5.3331,3.1623,0;-1.2192,-3.1391,0;-.6202,-2.332,0;4.586,3.8348,0;5.1301,2.1778,0;;1.3131,.9519,0;6.9958,3.7082,0;2.4738,2.2375,0;7.741,3.0413,0;8.6911,3.3533,0;7.5361,2.0625,0;-7.2343,-6.8564,0;-.419,-4.972,0;.9651,-1.6343,0;-6.3179,-6.4563,0;-5.4014,-6.0562,0;-4.485,-5.6561,0;-3.5685,-5.2559,0;-2.652,-4.8558,0;-.8191,-4.0556,0;1.0014,0,0;2.2646,1.2597,0;1.7315,2.9076,0;9.4363,2.6864,0;8.896,4.332,0;.3739,-2.4408,0;-1.7356,-4.4557,0;.5007,1.5426,0;4.7924,4.8133,0;5.8733,1.5088,0;-3.1157,-2.0589,0;-2.2318,-.8477,0;-2.5147,-3.4326,0;3.2643,3.8574,0;4.067,1.384,0;-.7821,1.1062,0;7.0982,4.1975,0;8.0255,1.9601,0;7.0467,2.165,0;7.4336,1.5731,0;-7.4344,-6.3982,0;-7.0343,-7.3147,0;-7.6926,-7.0565,0;-.8772,-5.1721,0;.0392,-4.772,0;-.2189,-5.4303,0;.5619,-1.3387,0;1.3684,-1.9299,0;1.2607,-1.231,0;-6.1178,-6.9145,0;-6.5179,-5.9981,0;-5.6015,-5.598,0;-5.2014,-6.5144,0;-4.2849,-6.1143,0;-4.685,-5.1978,0;-3.3684,-5.7142,0;-3.7686,-4.7977,0;-2.452,-5.3141,0;-2.8521,-4.3976,0;-.3609,-3.8555,0;2.6357,.9246,0;9.371,4.488,0;

Duplicates DB13125

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13125.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13125.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13125.sdf

Formula	C₂₉H₃₂Cl₂N₂O₅S
MW	591.55
InChIKey	NOZIJMHMKORZBA-BEFZCSJLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	39
Number_Rings	3
Number_Bonds	73
Rotat_Bonds	15
Unbranched_Chain	7
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	2
XLogP3	0
XLogP	7.61
logP	8.5966
PSA	125.99
MR	159.453
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-145.78165
PM7_Total_Energy_ev	-6552.75311
PM7_Electronic_Energy_ev	-59583.21358
PM7_Dipole_Debye	6.06346
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.054
PM7_LUMO_Energy_ev	-1.429
PM7_COSMO_Area_square_ang	591.04
PM7_COSMO_Volue_cubic_ang	678.95
PM7_Electron_Affinity_ev	1.429
PM7_Ionization_Energy_ev	9.054
PM7_Energy_Gap_ev	7.625
PM7_Global_Hardness_ev	3.8125
PM7_Global_Softness_ev	0.26229508196721313
PM7_Chemical_Potential_ev	-5.2415
PM7_Electronigativity_ev	5.2415
PM7_Back_Donation_Energy_ev	-0.953125
PM7_Electrophilicity_ev	3.603058655737705
OPENEYE_Name	(~{E})-3-[2,6-dichloro-4-[[4-[3-[(1~{S})-1-hexoxyethyl]-2-methoxy-phenyl]thiazol-2-yl]carbamoyl]phenyl]-2-methyl-prop-2-enoic acid
SMILES	c1cc(c(c(c1)C(C)OCCCCCC)OC)c2csc(n2)NC(=O)c3cc(c(c(c3)Cl)C=C(C(=O)O)C)Cl
Canonical_SMILES	CCCCCCO[C@H](c1cccc(c1OC)c1csc(n1)NC(=O)c1cc(Cl)c(c(c1)Cl)/C=C(/C(=O)O)C)C
InChI	1/C29H32Cl2N2O5S/c1-5-6-7-8-12-38-18(3)20-10-9-11-21(26(20)37-4)25-16-39-29(32-25)33-27(34)19-14-23(30)22(24(31)15-19)13-17(2)28(35)36/h9-11,13-16,18H,5-8,12H2,1-4H3,(H,35,36)(H,32,33,34)/f/h33,35H
InChI_3D	1S/C29H32Cl2N2O5S/c1-5-6-7-8-12-38-18(3)20-10-9-11-21(26(20)37-4)25-16-39-29(32-25)33-27(34)19-14-23(30)22(24(31)15-19)13-17(2)28(35)36/h9-11,13-16,18H,5-8,12H2,1-4H3,(H,35,36)(H,32,33,34)/b17-13+/t18-/m0/s1
AuxInfo	1/1/N:21,20,22,23,24,25,26,27,1,3,2,28,16,4,5,6,18,29,8,10,7,9,12,13,14,11,17,19,15,38,39,30,31,32,33,34,35,36,37/E:(14,15)(23,24)(30,31)(35,36)/F:21,20,22,23,24,25,26,27,1,3,2,28,16,4,5,6,18,29,8,10,7,9,12,13,14,11,17,19,15,38,39,30,31,32,34,33,35,36,37/E:(14,15)(23,24)(30,31)/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOSClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2;d4s5;;d3;d7s10;s4d9;d5s9;d6s7;;s9;s8;w16;s18;s18;;;;s21;s24;s25;s26;s27;s10s22;s14d15;s15s17;d17;d19;s19;s11s23;s28s29;s6s15;s12;s13;s1;s2;s3;s4;s5;s6;s16;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s31;s34;/rC:-2.6187,-2.1133,0;-2.0297,-1.3051,0;-2.2185,-3.0298,0;3.6359,3.5229,0;4.1723,1.8728,0;-.3065,.9519,0;-1.0305,-1.4144,0;3.4252,2.5453,0;5.3331,3.1623,0;-1.2192,-3.1391,0;-.6202,-2.332,0;4.586,3.8348,0;5.1301,2.1778,0;;1.3131,.9519,0;6.9958,3.7082,0;2.4738,2.2375,0;7.741,3.0413,0;8.6911,3.3533,0;7.5361,2.0625,0;-7.2343,-6.8564,0;-.419,-4.972,0;.9651,-1.6343,0;-6.3179,-6.4563,0;-5.4014,-6.0562,0;-4.485,-5.6561,0;-3.5685,-5.2559,0;-2.652,-4.8558,0;-.8191,-4.0556,0;1.0014,0,0;2.2646,1.2597,0;1.7315,2.9076,0;9.4363,2.6864,0;8.896,4.332,0;.3739,-2.4408,0;-1.7356,-4.4557,0;.5007,1.5426,0;4.7924,4.8133,0;5.8733,1.5088,0;-3.1157,-2.0589,0;-2.2318,-.8477,0;-2.5147,-3.4326,0;3.2643,3.8574,0;4.067,1.384,0;-.7821,1.1062,0;7.0982,4.1975,0;8.0255,1.9601,0;7.0467,2.165,0;7.4336,1.5731,0;-7.4344,-6.3982,0;-7.0343,-7.3147,0;-7.6926,-7.0565,0;-.8772,-5.1721,0;.0392,-4.772,0;-.2189,-5.4303,0;.5619,-1.3387,0;1.3684,-1.9299,0;1.2607,-1.231,0;-6.1178,-6.9145,0;-6.5179,-5.9981,0;-5.6015,-5.598,0;-5.2014,-6.5144,0;-4.2849,-6.1143,0;-4.685,-5.1978,0;-3.3684,-5.7142,0;-3.7686,-4.7977,0;-2.452,-5.3141,0;-2.8521,-4.3976,0;-.3609,-3.8555,0;2.6357,.9246,0;9.371,4.488,0;
Duplicates	DB13125
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13125.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13125.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13125.sdf