CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08915 (8534)

Formula C₂₄H₂₃NO₅S

MW 437.51

InChIKey DAYKLWSKQJBGCS-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.08

logP 5.1283

PSA 110.03

MR 120.318

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -111.89419

PM7_Total_Energy_ev -5096.41498

PM7_Electronic_Energy_ev -42436.55738

PM7_Dipole_Debye 2.35866

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.376

PM7_LUMO_Energy_ev -0.626

PM7_COSMO_Area_square_ang 437.96

PM7_COSMO_Volue_cubic_ang 512.2

PM7_Electron_Affinity_ev 0.626

PM7_Ionization_Energy_ev 8.376

PM7_Energy_Gap_ev 7.75

PM7_Global_Hardness_ev 3.875

PM7_Global_Softness_ev 0.25806451612903225

PM7_Chemical_Potential_ev -4.501

PM7_Electronigativity_ev 4.501

PM7_Back_Donation_Energy_ev -0.96875

PM7_Electrophilicity_ev 2.61406464516129

OPENEYE_Name (2~{S})-2-methoxy-3-[4-[2-(5-methyl-2-phenyl-oxazol-4-yl)ethoxy]benzothiophen-7-yl]propanoic acid

SMILES c1ccc(cc1)c2nc(c(o2)C)CCOc3ccc(c4c3ccs4)CC(C(=O)O)OC

Canonical_SMILES CO[C@H](C(=O)O)Cc1ccc(c2c1scc2)OCCc1nc(oc1C)c1ccccc1

InChI 1/C24H23NO5S/c1-15-19(25-23(30-15)16-6-4-3-5-7-16)10-12-29-20-9-8-17(14-21(28-2)24(26)27)22-18(20)11-13-31-22/h3-9,11,13,21H,10,12,14H2,1-2H3,(H,26,27)/f/h26H

InChI_3D 1S/C24H23NO5S/c1-15-19(25-23(30-15)16-6-4-3-5-7-16)10-12-29-20-9-8-17(14-21(28-2)24(26)27)22-18(20)11-13-31-22/h3-9,11,13,21H,10,12,14H2,1-2H3,(H,26,27)/t21-/m0/s1

AuxInfo 1/1/N:19,20,1,2,3,4,5,6,7,22,8,23,9,21,16,11,12,10,15,13,24,14,17,18,25,26,28,30,29,27,31/E:(4,5)(6,7)(26,27)/F:19,20,1,2,3,4,5,6,7,22,8,23,9,21,16,11,12,10,15,13,24,14,17,18,25,28,26,30,29,27,31/E:(4,5)(6,7)/rA:54cCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d8;s8;d4s5;s6;s7d10;s10d12;;d15;s11;;s16;;s12;s15;s22;s18s21;s15d17;d18;s16s17;s18;s13s23;s20s24;s9s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s28;/rC:4.1774,1.8784,0;3.971,.8999,0;3.4371,2.5507,0;3.0146,.5905,0;2.4806,2.2413,0;-4.1637,-1.2959,0;-3.1636,-1.4028,0;-3.1394,-4.1146,0;-4.0126,-4.6166,0;-3.3471,-3.1291,0;2.2646,1.2597,0;-4.7611,-2.1049,0;-2.761,-2.3189,0;-4.3484,-3.022,0;;-.3065,.9519,0;1.3131,.9519,0;-7.7441,-1.7858,0;-1.2577,1.2606,0;-6.9625,-3.8808,0;-5.7555,-1.9985,0;-.5889,-.8082,0;-1.1777,-1.6165,0;-6.7498,-1.8922,0;1.0014,0,0;-8.3334,-2.5937,0;.5007,1.5426,0;-8.1492,-.8715,0;-1.7666,-2.4247,0;-6.8562,-2.8865,0;-4.7596,-3.9413,0;4.6531,2.0322,0;4.3426,.5653,0;3.5424,3.0394,0;2.9114,.1013,0;2.1105,2.5775,0;-4.3649,-.8381,0;-2.8684,-.9993,0;-2.683,-4.3188,0;-4.0658,-5.1137,0;-1.412,.785,0;-1.1034,1.7361,0;-1.7333,1.4149,0;-7.4597,-3.8276,0;-6.4654,-3.934,0;-7.0157,-4.378,0;-5.7023,-1.5014,0;-5.8087,-2.4957,0;-.1847,-1.1027,0;-.993,-.5138,0;-.7736,-1.9109,0;-1.5818,-1.322,0;-6.6966,-1.395,0;-8.6463,-.8183,0;

Duplicates DB08915

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08915.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08915.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08915.sdf

Formula	C₂₄H₂₃NO₅S
MW	437.51
InChIKey	DAYKLWSKQJBGCS-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.08
logP	5.1283
PSA	110.03
MR	120.318
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-111.89419
PM7_Total_Energy_ev	-5096.41498
PM7_Electronic_Energy_ev	-42436.55738
PM7_Dipole_Debye	2.35866
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.376
PM7_LUMO_Energy_ev	-0.626
PM7_COSMO_Area_square_ang	437.96
PM7_COSMO_Volue_cubic_ang	512.2
PM7_Electron_Affinity_ev	0.626
PM7_Ionization_Energy_ev	8.376
PM7_Energy_Gap_ev	7.75
PM7_Global_Hardness_ev	3.875
PM7_Global_Softness_ev	0.25806451612903225
PM7_Chemical_Potential_ev	-4.501
PM7_Electronigativity_ev	4.501
PM7_Back_Donation_Energy_ev	-0.96875
PM7_Electrophilicity_ev	2.61406464516129
OPENEYE_Name	(2~{S})-2-methoxy-3-[4-[2-(5-methyl-2-phenyl-oxazol-4-yl)ethoxy]benzothiophen-7-yl]propanoic acid
SMILES	c1ccc(cc1)c2nc(c(o2)C)CCOc3ccc(c4c3ccs4)CC(C(=O)O)OC
Canonical_SMILES	CO[C@H](C(=O)O)Cc1ccc(c2c1scc2)OCCc1nc(oc1C)c1ccccc1
InChI	1/C24H23NO5S/c1-15-19(25-23(30-15)16-6-4-3-5-7-16)10-12-29-20-9-8-17(14-21(28-2)24(26)27)22-18(20)11-13-31-22/h3-9,11,13,21H,10,12,14H2,1-2H3,(H,26,27)/f/h26H
InChI_3D	1S/C24H23NO5S/c1-15-19(25-23(30-15)16-6-4-3-5-7-16)10-12-29-20-9-8-17(14-21(28-2)24(26)27)22-18(20)11-13-31-22/h3-9,11,13,21H,10,12,14H2,1-2H3,(H,26,27)/t21-/m0/s1
AuxInfo	1/1/N:19,20,1,2,3,4,5,6,7,22,8,23,9,21,16,11,12,10,15,13,24,14,17,18,25,26,28,30,29,27,31/E:(4,5)(6,7)(26,27)/F:19,20,1,2,3,4,5,6,7,22,8,23,9,21,16,11,12,10,15,13,24,14,17,18,25,28,26,30,29,27,31/E:(4,5)(6,7)/rA:54cCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d8;s8;d4s5;s6;s7d10;s10d12;;d15;s11;;s16;;s12;s15;s22;s18s21;s15d17;d18;s16s17;s18;s13s23;s20s24;s9s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s28;/rC:4.1774,1.8784,0;3.971,.8999,0;3.4371,2.5507,0;3.0146,.5905,0;2.4806,2.2413,0;-4.1637,-1.2959,0;-3.1636,-1.4028,0;-3.1394,-4.1146,0;-4.0126,-4.6166,0;-3.3471,-3.1291,0;2.2646,1.2597,0;-4.7611,-2.1049,0;-2.761,-2.3189,0;-4.3484,-3.022,0;;-.3065,.9519,0;1.3131,.9519,0;-7.7441,-1.7858,0;-1.2577,1.2606,0;-6.9625,-3.8808,0;-5.7555,-1.9985,0;-.5889,-.8082,0;-1.1777,-1.6165,0;-6.7498,-1.8922,0;1.0014,0,0;-8.3334,-2.5937,0;.5007,1.5426,0;-8.1492,-.8715,0;-1.7666,-2.4247,0;-6.8562,-2.8865,0;-4.7596,-3.9413,0;4.6531,2.0322,0;4.3426,.5653,0;3.5424,3.0394,0;2.9114,.1013,0;2.1105,2.5775,0;-4.3649,-.8381,0;-2.8684,-.9993,0;-2.683,-4.3188,0;-4.0658,-5.1137,0;-1.412,.785,0;-1.1034,1.7361,0;-1.7333,1.4149,0;-7.4597,-3.8276,0;-6.4654,-3.934,0;-7.0157,-4.378,0;-5.7023,-1.5014,0;-5.8087,-2.4957,0;-.1847,-1.1027,0;-.993,-.5138,0;-.7736,-1.9109,0;-1.5818,-1.322,0;-6.6966,-1.395,0;-8.6463,-.8183,0;
Duplicates	DB08915
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08915.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08915.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08915.sdf