CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11946 (9666)

Formula C₁₉H₁₇ClN₂O₃S

MW 388.87

InChIKey JWYIGNODXSRKGP-GWZBNUJDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.45

logP 4.8703

PSA 96.63

MR 104.633

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -81.18226

PM7_Total_Energy_ev -4265.70435

PM7_Electronic_Energy_ev -33334.5129

PM7_Dipole_Debye 6.11316

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.292

PM7_LUMO_Energy_ev -0.602

PM7_COSMO_Area_square_ang 367.17

PM7_COSMO_Volue_cubic_ang 436.98

PM7_Electron_Affinity_ev 0.602

PM7_Ionization_Energy_ev 8.292

PM7_Energy_Gap_ev 7.69

PM7_Global_Hardness_ev 3.845

PM7_Global_Softness_ev 0.26007802340702213

PM7_Chemical_Potential_ev -4.447

PM7_Electronigativity_ev 4.447

PM7_Back_Donation_Energy_ev -0.96125

PM7_Electrophilicity_ev 2.5716266579973994

OPENEYE_Name 2-[4-acetamido-3-(4-chlorophenyl)sulfanyl-2-methyl-indol-1-yl]acetic acid

SMILES c1cc2c(c(c1)NC(=O)C)c(c(n2CC(=O)O)C)Sc3ccc(cc3)Cl

Canonical_SMILES CC(=O)Nc1cccc2c1c(Sc1ccc(cc1)Cl)c(n2CC(=O)O)C

InChI 1/C19H17ClN2O3S/c1-11-19(26-14-8-6-13(20)7-9-14)18-15(21-12(2)23)4-3-5-16(18)22(11)10-17(24)25/h3-9H,10H2,1-2H3,(H,21,23)(H,24,25)/f/h21,24H

InChI_3D 1S/C19H17ClN2O3S/c1-11-19(26-14-8-6-13(20)7-9-14)18-15(21-12(2)23)4-3-5-16(18)22(11)10-17(24)25/h3-9H,10H2,1-2H3,(H,21,23)(H,24,25)

AuxInfo 1/1/N:17,18,1,3,2,6,7,4,5,19,14,15,13,11,10,9,16,8,12,26,21,20,22,23,24,25/E:(6,7)(8,9)(24,25)/F:17,18,1,3,2,6,7,4,5,19,14,15,13,11,10,9,16,8,12,26,21,20,22,24,23,25/E:(6,7)(8,9)/rA:43nCCCCCCCCCCCCCCCCCCCNNOOOSClHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;;s2d8;d3s8;s4d5;s8;s6d7;d12;;;s14;s15;s16;s9s14s19;s10s15;d15;d16;s16;s11s12;s13;s1;s2;s3;s4;s5;s6;s7;s17;s17;s17;s18;s18;s18;s19;s19;s21;s24;/rC:0,1.0058,0;.868,1.5138,0;;5.0207,-2.5795,0;5.3815,-.8824,0;6.004,-2.7885,0;6.3648,-1.0915,0;1.736,-.0012,0;1.736,1.0058,0;.868,-.4978,0;4.7145,-1.6275,0;2.6938,-.3125,0;6.681,-2.0456,0;3.2858,.5023,0;.0012,-1.9973,0;3.3118,3.219,0;4.2858,.5024,0;.0007,-2.9973,0;3.0028,2.268,0;2.6938,1.3169,0;.8675,-1.4978,0;-.8646,-1.4969,0;4.29,3.4269,0;2.6427,3.9622,0;3.0028,-1.2636,0;7.6591,-2.2535,0;-.4337,1.2545,0;.868,2.0138,0;-.4327,-.2506,0;4.6856,-2.9506,0;5.2264,-.4071,0;6.157,-3.2645,0;6.6982,-.7189,0;4.2858,1.0024,0;4.2858,.0024,0;4.7858,.5024,0;.5007,-2.9976,0;-.4993,-2.9971,0;.0004,-3.4973,0;3.4783,2.1135,0;2.5273,2.4225,0;1.3004,-1.748,0;2.7972,4.4377,0;

Duplicates DB11946

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11946.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11946.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11946.sdf

Formula	C₁₉H₁₇ClN₂O₃S
MW	388.87
InChIKey	JWYIGNODXSRKGP-GWZBNUJDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.45
logP	4.8703
PSA	96.63
MR	104.633
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-81.18226
PM7_Total_Energy_ev	-4265.70435
PM7_Electronic_Energy_ev	-33334.5129
PM7_Dipole_Debye	6.11316
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.292
PM7_LUMO_Energy_ev	-0.602
PM7_COSMO_Area_square_ang	367.17
PM7_COSMO_Volue_cubic_ang	436.98
PM7_Electron_Affinity_ev	0.602
PM7_Ionization_Energy_ev	8.292
PM7_Energy_Gap_ev	7.69
PM7_Global_Hardness_ev	3.845
PM7_Global_Softness_ev	0.26007802340702213
PM7_Chemical_Potential_ev	-4.447
PM7_Electronigativity_ev	4.447
PM7_Back_Donation_Energy_ev	-0.96125
PM7_Electrophilicity_ev	2.5716266579973994
OPENEYE_Name	2-[4-acetamido-3-(4-chlorophenyl)sulfanyl-2-methyl-indol-1-yl]acetic acid
SMILES	c1cc2c(c(c1)NC(=O)C)c(c(n2CC(=O)O)C)Sc3ccc(cc3)Cl
Canonical_SMILES	CC(=O)Nc1cccc2c1c(Sc1ccc(cc1)Cl)c(n2CC(=O)O)C
InChI	1/C19H17ClN2O3S/c1-11-19(26-14-8-6-13(20)7-9-14)18-15(21-12(2)23)4-3-5-16(18)22(11)10-17(24)25/h3-9H,10H2,1-2H3,(H,21,23)(H,24,25)/f/h21,24H
InChI_3D	1S/C19H17ClN2O3S/c1-11-19(26-14-8-6-13(20)7-9-14)18-15(21-12(2)23)4-3-5-16(18)22(11)10-17(24)25/h3-9H,10H2,1-2H3,(H,21,23)(H,24,25)
AuxInfo	1/1/N:17,18,1,3,2,6,7,4,5,19,14,15,13,11,10,9,16,8,12,26,21,20,22,23,24,25/E:(6,7)(8,9)(24,25)/F:17,18,1,3,2,6,7,4,5,19,14,15,13,11,10,9,16,8,12,26,21,20,22,24,23,25/E:(6,7)(8,9)/rA:43nCCCCCCCCCCCCCCCCCCCNNOOOSClHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;;s2d8;d3s8;s4d5;s8;s6d7;d12;;;s14;s15;s16;s9s14s19;s10s15;d15;d16;s16;s11s12;s13;s1;s2;s3;s4;s5;s6;s7;s17;s17;s17;s18;s18;s18;s19;s19;s21;s24;/rC:0,1.0058,0;.868,1.5138,0;;5.0207,-2.5795,0;5.3815,-.8824,0;6.004,-2.7885,0;6.3648,-1.0915,0;1.736,-.0012,0;1.736,1.0058,0;.868,-.4978,0;4.7145,-1.6275,0;2.6938,-.3125,0;6.681,-2.0456,0;3.2858,.5023,0;.0012,-1.9973,0;3.3118,3.219,0;4.2858,.5024,0;.0007,-2.9973,0;3.0028,2.268,0;2.6938,1.3169,0;.8675,-1.4978,0;-.8646,-1.4969,0;4.29,3.4269,0;2.6427,3.9622,0;3.0028,-1.2636,0;7.6591,-2.2535,0;-.4337,1.2545,0;.868,2.0138,0;-.4327,-.2506,0;4.6856,-2.9506,0;5.2264,-.4071,0;6.157,-3.2645,0;6.6982,-.7189,0;4.2858,1.0024,0;4.2858,.0024,0;4.7858,.5024,0;.5007,-2.9976,0;-.4993,-2.9971,0;.0004,-3.4973,0;3.4783,2.1135,0;2.5273,2.4225,0;1.3004,-1.748,0;2.7972,4.4377,0;
Duplicates	DB11946
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11946.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11946.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11946.sdf