CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16739 (13088)

Formula C₂₇H₃₄ClNO₂S

MW 472.08

InChIKey QAOAOVKBIIKRNL-SREBMQDQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 68

Rotat_Bonds 9

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 7.5

logP 8.0103

PSA 67.53

MR 139.163

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -92.91897

PM7_Total_Energy_ev -4997.16685

PM7_Electronic_Energy_ev -50046.02616

PM7_Dipole_Debye 0.40289

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.194

PM7_LUMO_Energy_ev -0.434

PM7_COSMO_Area_square_ang 453.23

PM7_COSMO_Volue_cubic_ang 596.54

PM7_Electron_Affinity_ev 0.434

PM7_Ionization_Energy_ev 8.194

PM7_Energy_Gap_ev 7.76

PM7_Global_Hardness_ev 3.88

PM7_Global_Softness_ev 0.25773195876288657

PM7_Chemical_Potential_ev -4.314

PM7_Electronigativity_ev 4.314

PM7_Back_Donation_Energy_ev -0.97

PM7_Electrophilicity_ev 2.3982726804123713

OPENEYE_Name 3-[3-~{tert}-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-isopropyl-indol-2-yl]-2,2-dimethyl-propanoic acid

SMILES c1cc2c(cc1C(C)C)c(c(n2Cc3ccc(cc3)Cl)CC(C(=O)O)(C)C)SC(C)(C)C

Canonical_SMILES Clc1ccc(cc1)Cn1c2ccc(cc2c(c1CC(C(=O)O)(C)C)SC(C)(C)C)C(C)C

InChI 1/C27H34ClNO2S/c1-17(2)19-10-13-22-21(14-19)24(32-26(3,4)5)23(15-27(6,7)25(30)31)29(22)16-18-8-11-20(28)12-9-18/h8-14,17H,15-16H2,1-7H3,(H,30,31)/f/h30H

InChI_3D 1S/C27H34ClNO2S/c1-17(2)19-10-13-22-21(14-19)24(32-26(3,4)5)23(15-27(6,7)25(30)31)29(22)16-18-8-11-20(28)12-9-18/h8-14,17H,15-16H2,1-7H3,(H,30,31)

AuxInfo 1/1/N:16,17,20,21,22,18,19,2,3,1,5,6,4,7,24,23,25,9,10,13,8,11,14,12,15,27,26,32,28,29,30,31/E:(1,2)(3,4,5)(6,7)(8,9)(11,12)(30,31)/F:16,17,20,21,22,18,19,2,3,1,5,6,4,7,24,23,25,9,10,13,8,11,14,12,15,27,26,32,28,30,29,31/E:(1,2)(3,4,5)(6,7)(8,9)(11,12)/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s7;s2d3;s1d7;s4d8;s8;s5d6;d12;;;;;;;;;s9;s14;s10s16s17;s15s18s19s24;s20s21s22;s11s14s23;d15;s15;s12s27;s13;s1;s2;s3;s4;s5;s6;s7;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s30;/rC:0,1.0058,0;2.6405,3.9602,0;4.2906,3.4241,0;.868,1.5138,0;2.9511,4.9162,0;4.6012,4.3801,0;.868,-.4978,0;1.736,-.0012,0;3.3118,3.219,0;;1.736,1.0058,0;2.6938,-.3125,0;3.933,5.131,0;3.2858,.5023,0;6.2858,.5025,0;-1.3666,.3641,0;-1.7306,-1.0025,0;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;4.2858,.5024,0;-.8653,-.5013,0;5.2858,.5024,0;2.5653,-2.72,0;2.6938,1.3169,0;6.7857,1.3685,0;6.7859,-.3635,0;3.2345,-1.9769,0;4.242,6.0821,0;-.4337,1.2545,0;2.1516,3.8556,0;4.6246,3.0521,0;.868,2.0138,0;2.6154,5.2868,0;5.0906,4.4826,0;.8677,-.9978,0;-1.7992,.1134,0;-1.6172,.7967,0;-.9339,.6147,0;-1.9812,-.5699,0;-1.48,-1.4352,0;-2.1633,-1.2531,0;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;4.2858,1.0024,0;4.2858,.0024,0;-.6147,-.9339,0;7.2859,-.3635,0;

Duplicates DB16739

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/DB16739.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/DB16739.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/DB16739.sdf

Formula	C₂₇H₃₄ClNO₂S
MW	472.08
InChIKey	QAOAOVKBIIKRNL-SREBMQDQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	68
Rotat_Bonds	9
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	7.5
logP	8.0103
PSA	67.53
MR	139.163
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-92.91897
PM7_Total_Energy_ev	-4997.16685
PM7_Electronic_Energy_ev	-50046.02616
PM7_Dipole_Debye	0.40289
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.194
PM7_LUMO_Energy_ev	-0.434
PM7_COSMO_Area_square_ang	453.23
PM7_COSMO_Volue_cubic_ang	596.54
PM7_Electron_Affinity_ev	0.434
PM7_Ionization_Energy_ev	8.194
PM7_Energy_Gap_ev	7.76
PM7_Global_Hardness_ev	3.88
PM7_Global_Softness_ev	0.25773195876288657
PM7_Chemical_Potential_ev	-4.314
PM7_Electronigativity_ev	4.314
PM7_Back_Donation_Energy_ev	-0.97
PM7_Electrophilicity_ev	2.3982726804123713
OPENEYE_Name	3-[3-~{tert}-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-isopropyl-indol-2-yl]-2,2-dimethyl-propanoic acid
SMILES	c1cc2c(cc1C(C)C)c(c(n2Cc3ccc(cc3)Cl)CC(C(=O)O)(C)C)SC(C)(C)C
Canonical_SMILES	Clc1ccc(cc1)Cn1c2ccc(cc2c(c1CC(C(=O)O)(C)C)SC(C)(C)C)C(C)C
InChI	1/C27H34ClNO2S/c1-17(2)19-10-13-22-21(14-19)24(32-26(3,4)5)23(15-27(6,7)25(30)31)29(22)16-18-8-11-20(28)12-9-18/h8-14,17H,15-16H2,1-7H3,(H,30,31)/f/h30H
InChI_3D	1S/C27H34ClNO2S/c1-17(2)19-10-13-22-21(14-19)24(32-26(3,4)5)23(15-27(6,7)25(30)31)29(22)16-18-8-11-20(28)12-9-18/h8-14,17H,15-16H2,1-7H3,(H,30,31)
AuxInfo	1/1/N:16,17,20,21,22,18,19,2,3,1,5,6,4,7,24,23,25,9,10,13,8,11,14,12,15,27,26,32,28,29,30,31/E:(1,2)(3,4,5)(6,7)(8,9)(11,12)(30,31)/F:16,17,20,21,22,18,19,2,3,1,5,6,4,7,24,23,25,9,10,13,8,11,14,12,15,27,26,32,28,30,29,31/E:(1,2)(3,4,5)(6,7)(8,9)(11,12)/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s7;s2d3;s1d7;s4d8;s8;s5d6;d12;;;;;;;;;s9;s14;s10s16s17;s15s18s19s24;s20s21s22;s11s14s23;d15;s15;s12s27;s13;s1;s2;s3;s4;s5;s6;s7;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s30;/rC:0,1.0058,0;2.6405,3.9602,0;4.2906,3.4241,0;.868,1.5138,0;2.9511,4.9162,0;4.6012,4.3801,0;.868,-.4978,0;1.736,-.0012,0;3.3118,3.219,0;;1.736,1.0058,0;2.6938,-.3125,0;3.933,5.131,0;3.2858,.5023,0;6.2858,.5025,0;-1.3666,.3641,0;-1.7306,-1.0025,0;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;4.2858,.5024,0;-.8653,-.5013,0;5.2858,.5024,0;2.5653,-2.72,0;2.6938,1.3169,0;6.7857,1.3685,0;6.7859,-.3635,0;3.2345,-1.9769,0;4.242,6.0821,0;-.4337,1.2545,0;2.1516,3.8556,0;4.6246,3.0521,0;.868,2.0138,0;2.6154,5.2868,0;5.0906,4.4826,0;.8677,-.9978,0;-1.7992,.1134,0;-1.6172,.7967,0;-.9339,.6147,0;-1.9812,-.5699,0;-1.48,-1.4352,0;-2.1633,-1.2531,0;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;4.2858,1.0024,0;4.2858,.0024,0;-.6147,-.9339,0;7.2859,-.3635,0;
Duplicates	DB16739
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/DB16739.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/DB16739.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/DB16739.sdf