CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06346 (5798)

Formula C₃₈H₄₃N₃O₄S

MW 637.84

InChIKey DFQGDHBGRSTTHX-UBYUDQPVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 89

Number_Heavy_Atoms 46

Number_Rings 5

Number_Bonds 93

Rotat_Bonds 14

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 7.71

logP 8.9766

PSA 111.77

MR 187.843

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -91.97412

PM7_Total_Energy_ev -7164.66116

PM7_Electronic_Energy_ev -78002.58483

PM7_Dipole_Debye 0.89095

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.164

PM7_LUMO_Energy_ev -0.493

PM7_COSMO_Area_square_ang 633.84

PM7_COSMO_Volue_cubic_ang 787.65

PM7_Electron_Affinity_ev 0.493

PM7_Ionization_Energy_ev 8.164

PM7_Energy_Gap_ev 7.671

PM7_Global_Hardness_ev 3.8355

PM7_Global_Softness_ev 0.2607222004953722

PM7_Chemical_Potential_ev -4.3285

PM7_Electronigativity_ev 4.3285

PM7_Back_Donation_Energy_ev -0.958875

PM7_Electrophilicity_ev 2.4424341350541

OPENEYE_Name 3-[3-~{tert}-butylsulfanyl-1-[[4-(6-ethoxy-3-pyridyl)phenyl]methyl]-5-[(5-methyl-2-pyridyl)methoxy]indol-2-yl]-2,2-dimethyl-propanoic acid

SMILES c1cc(ccc1c2ccc(nc2)OCC)Cn3c4ccc(cc4c(c3CC(C(=O)O)(C)C)SC(C)(C)C)OCc5ccc(cn5)C

Canonical_SMILES CCOc1ccc(cn1)c1ccc(cc1)Cn1c(CC(C(=O)O)(C)C)c(c2c1ccc(c2)OCc1ccc(cn1)C)SC(C)(C)C

InChI 1/C38H43N3O4S/c1-8-44-34-18-14-28(22-40-34)27-12-10-26(11-13-27)23-41-32-17-16-30(45-24-29-15-9-25(2)21-39-29)19-31(32)35(46-37(3,4)5)33(41)20-38(6,7)36(42)43/h9-19,21-22H,8,20,23-24H2,1-7H3,(H,42,43)/f/h42H

InChI_3D 1S/C38H43N3O4S/c1-8-44-34-18-14-28(22-40-34)27-12-10-26(11-13-27)23-41-32-17-16-30(45-24-29-15-9-25(2)21-39-29)19-31(32)35(46-37(3,4)5)33(41)20-38(6,7)36(42)43/h9-19,21-22H,8,20,23-24H2,1-7H3,(H,42,43)

AuxInfo 1/1/N:27,26,30,31,32,28,29,36,6,4,5,1,2,3,9,8,7,10,11,35,13,12,33,34,18,17,15,16,22,20,14,19,23,24,21,25,38,37,39,40,41,42,43,45,44,46/E:(3,4,5)(6,7)(10,11)(12,13)(42,43)/F:27,26,30,31,32,28,29,36,6,4,5,1,2,3,9,8,7,10,11,35,13,12,33,34,18,17,15,16,22,20,14,19,23,24,21,25,38,37,39,40,41,43,42,45,44,46/E:(3,4,5)(6,7)(10,11)(12,13)/rA:89nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;;;d7;d6;d3;;;;s11;s1d2;s3d12s15;s4d5;s6d13;s7d14;s8d11;s14;s9;d21;s10;;s18;;;;;;;s17;s22;s23;s27;s25s28s29s35;s30s31s32;s13d22;s12d24;s19s23s33;d25;s25;s20s34;s24s36;s21s38;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s43;/rC:4.6043,4.3898,0;2.9543,4.9259,0;5.2199,6.2914,0;4.2937,3.4338,0;2.6436,3.9699,0;-4.3339,.4885,0;.868,1.5138,0;0,1.0058,0;-3.4671,-.0102,0;5.5331,7.2412,0;.868,-.4978,0;3.5705,6.8301,0;-3.4729,1.995,0;1.736,-.0012,0;3.933,5.131,0;4.242,6.0821,0;3.3118,3.219,0;-4.3412,1.4885,0;1.736,1.0058,0;;2.6938,-.3125,0;-2.5988,.4962,0;3.2858,.5023,0;4.8615,7.9892,0;6.2858,.5025,0;-5.2101,1.9835,0;3.843,10.431,0;5.2857,1.5024,0;5.2859,-.4976,0;1.8962,-3.4631,0;3.3084,-3.3892,0;1.8222,-2.0508,0;3.0028,2.268,0;-1.732,-.0025,0;4.2858,.5024,0;4.5089,9.6849,0;5.2858,.5024,0;2.5653,-2.72,0;-2.5973,1.5014,0;3.8768,7.7874,0;2.6938,1.3169,0;6.7857,1.3685,0;6.7859,-.3635,0;-.8653,-.5013,0;5.1747,8.9388,0;3.2345,-1.9769,0;5.0933,4.4945,0;2.6202,5.298,0;5.5539,5.9194,0;4.6294,3.0632,0;2.1543,3.8674,0;-4.7658,.2366,0;.868,2.0138,0;-.4337,1.2545,0;-3.4656,-.5102,0;6.0224,7.3437,0;.8677,-.9978,0;3.0816,6.7254,0;-3.4766,2.495,0;-4.9627,2.4179,0;-5.4576,1.549,0;-5.6446,2.2309,0;3.47,10.0981,0;4.216,10.7639,0;3.5101,10.804,0;5.7857,1.5024,0;4.7857,1.5024,0;5.2857,2.0024,0;4.7859,-.4976,0;5.7859,-.4976,0;5.2859,-.9976,0;1.5246,-3.1285,0;2.2677,-3.7977,0;1.5616,-3.8347,0;2.9739,-3.7607,0;3.643,-3.0176,0;3.68,-3.7237,0;2.1568,-1.6793,0;1.4876,-2.4224,0;1.4507,-1.7162,0;3.4783,2.1135,0;2.5273,2.4225,0;-1.9814,-.4359,0;-1.4827,.4309,0;4.2858,1.0024,0;4.2858,.0024,0;4.8819,10.0179,0;4.1358,9.352,0;7.2859,-.3635,0;

Duplicates DB06346

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06346.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06346.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06346.sdf

Formula	C₃₈H₄₃N₃O₄S
MW	637.84
InChIKey	DFQGDHBGRSTTHX-UBYUDQPVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	89
Number_Heavy_Atoms	46
Number_Rings	5
Number_Bonds	93
Rotat_Bonds	14
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	7.71
logP	8.9766
PSA	111.77
MR	187.843
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-91.97412
PM7_Total_Energy_ev	-7164.66116
PM7_Electronic_Energy_ev	-78002.58483
PM7_Dipole_Debye	0.89095
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.164
PM7_LUMO_Energy_ev	-0.493
PM7_COSMO_Area_square_ang	633.84
PM7_COSMO_Volue_cubic_ang	787.65
PM7_Electron_Affinity_ev	0.493
PM7_Ionization_Energy_ev	8.164
PM7_Energy_Gap_ev	7.671
PM7_Global_Hardness_ev	3.8355
PM7_Global_Softness_ev	0.2607222004953722
PM7_Chemical_Potential_ev	-4.3285
PM7_Electronigativity_ev	4.3285
PM7_Back_Donation_Energy_ev	-0.958875
PM7_Electrophilicity_ev	2.4424341350541
OPENEYE_Name	3-[3-~{tert}-butylsulfanyl-1-[[4-(6-ethoxy-3-pyridyl)phenyl]methyl]-5-[(5-methyl-2-pyridyl)methoxy]indol-2-yl]-2,2-dimethyl-propanoic acid
SMILES	c1cc(ccc1c2ccc(nc2)OCC)Cn3c4ccc(cc4c(c3CC(C(=O)O)(C)C)SC(C)(C)C)OCc5ccc(cn5)C
Canonical_SMILES	CCOc1ccc(cn1)c1ccc(cc1)Cn1c(CC(C(=O)O)(C)C)c(c2c1ccc(c2)OCc1ccc(cn1)C)SC(C)(C)C
InChI	1/C38H43N3O4S/c1-8-44-34-18-14-28(22-40-34)27-12-10-26(11-13-27)23-41-32-17-16-30(45-24-29-15-9-25(2)21-39-29)19-31(32)35(46-37(3,4)5)33(41)20-38(6,7)36(42)43/h9-19,21-22H,8,20,23-24H2,1-7H3,(H,42,43)/f/h42H
InChI_3D	1S/C38H43N3O4S/c1-8-44-34-18-14-28(22-40-34)27-12-10-26(11-13-27)23-41-32-17-16-30(45-24-29-15-9-25(2)21-39-29)19-31(32)35(46-37(3,4)5)33(41)20-38(6,7)36(42)43/h9-19,21-22H,8,20,23-24H2,1-7H3,(H,42,43)
AuxInfo	1/1/N:27,26,30,31,32,28,29,36,6,4,5,1,2,3,9,8,7,10,11,35,13,12,33,34,18,17,15,16,22,20,14,19,23,24,21,25,38,37,39,40,41,42,43,45,44,46/E:(3,4,5)(6,7)(10,11)(12,13)(42,43)/F:27,26,30,31,32,28,29,36,6,4,5,1,2,3,9,8,7,10,11,35,13,12,33,34,18,17,15,16,22,20,14,19,23,24,21,25,38,37,39,40,41,43,42,45,44,46/E:(3,4,5)(6,7)(10,11)(12,13)/rA:89nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;;;d7;d6;d3;;;;s11;s1d2;s3d12s15;s4d5;s6d13;s7d14;s8d11;s14;s9;d21;s10;;s18;;;;;;;s17;s22;s23;s27;s25s28s29s35;s30s31s32;s13d22;s12d24;s19s23s33;d25;s25;s20s34;s24s36;s21s38;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s43;/rC:4.6043,4.3898,0;2.9543,4.9259,0;5.2199,6.2914,0;4.2937,3.4338,0;2.6436,3.9699,0;-4.3339,.4885,0;.868,1.5138,0;0,1.0058,0;-3.4671,-.0102,0;5.5331,7.2412,0;.868,-.4978,0;3.5705,6.8301,0;-3.4729,1.995,0;1.736,-.0012,0;3.933,5.131,0;4.242,6.0821,0;3.3118,3.219,0;-4.3412,1.4885,0;1.736,1.0058,0;;2.6938,-.3125,0;-2.5988,.4962,0;3.2858,.5023,0;4.8615,7.9892,0;6.2858,.5025,0;-5.2101,1.9835,0;3.843,10.431,0;5.2857,1.5024,0;5.2859,-.4976,0;1.8962,-3.4631,0;3.3084,-3.3892,0;1.8222,-2.0508,0;3.0028,2.268,0;-1.732,-.0025,0;4.2858,.5024,0;4.5089,9.6849,0;5.2858,.5024,0;2.5653,-2.72,0;-2.5973,1.5014,0;3.8768,7.7874,0;2.6938,1.3169,0;6.7857,1.3685,0;6.7859,-.3635,0;-.8653,-.5013,0;5.1747,8.9388,0;3.2345,-1.9769,0;5.0933,4.4945,0;2.6202,5.298,0;5.5539,5.9194,0;4.6294,3.0632,0;2.1543,3.8674,0;-4.7658,.2366,0;.868,2.0138,0;-.4337,1.2545,0;-3.4656,-.5102,0;6.0224,7.3437,0;.8677,-.9978,0;3.0816,6.7254,0;-3.4766,2.495,0;-4.9627,2.4179,0;-5.4576,1.549,0;-5.6446,2.2309,0;3.47,10.0981,0;4.216,10.7639,0;3.5101,10.804,0;5.7857,1.5024,0;4.7857,1.5024,0;5.2857,2.0024,0;4.7859,-.4976,0;5.7859,-.4976,0;5.2859,-.9976,0;1.5246,-3.1285,0;2.2677,-3.7977,0;1.5616,-3.8347,0;2.9739,-3.7607,0;3.643,-3.0176,0;3.68,-3.7237,0;2.1568,-1.6793,0;1.4876,-2.4224,0;1.4507,-1.7162,0;3.4783,2.1135,0;2.5273,2.4225,0;-1.9814,-.4359,0;-1.4827,.4309,0;4.2858,1.0024,0;4.2858,.0024,0;4.8819,10.0179,0;4.1358,9.352,0;7.2859,-.3635,0;
Duplicates	DB06346
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06346.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06346.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06346.sdf