CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11658 (9356)

Formula C₁₈H₁₈N₂O₄S

MW 358.41

InChIKey YOPFAMROKXHVCQ-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.37

logP 3.5044

PSA 97.64

MR 95.0868

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -103.29717

PM7_Total_Energy_ev -4184.00324

PM7_Electronic_Energy_ev -31390.88023

PM7_Dipole_Debye 5.79286

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.882

PM7_LUMO_Energy_ev -0.743

PM7_COSMO_Area_square_ang 356.23

PM7_COSMO_Volue_cubic_ang 410.7

PM7_Electron_Affinity_ev 0.743

PM7_Ionization_Energy_ev 8.882

PM7_Energy_Gap_ev 8.139

PM7_Global_Hardness_ev 4.0695

PM7_Global_Softness_ev 0.24573043371421552

PM7_Chemical_Potential_ev -4.8125

PM7_Electronigativity_ev 4.8125

PM7_Back_Donation_Energy_ev -1.017375

PM7_Electrophilicity_ev 2.8455776201007494

OPENEYE_Name 2-[2-methyl-1-[(4-methylsulfonylphenyl)methyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid

SMILES c1cc2c(c(n(c2nc1)Cc3ccc(cc3)S(=O)(=O)C)C)CC(=O)O

Canonical_SMILES OC(=O)Cc1c(C)n(c2c1cccn2)Cc1ccc(cc1)S(=O)(=O)C

InChI 1/C18H18N2O4S/c1-12-16(10-17(21)22)15-4-3-9-19-18(15)20(12)11-13-5-7-14(8-6-13)25(2,23)24/h3-9H,10-11H2,1-2H3,(H,21,22)/f/h21H

InChI_3D 1S/C18H18N2O4S/c1-12-16(10-17(21)22)15-4-3-9-19-18(15)20(12)11-13-5-7-14(8-6-13)25(2,23)24/h3-9H,10-11H2,1-2H3,(H,21,22)

AuxInfo 1/1/N:15,16,1,2,3,4,5,6,7,17,18,12,9,11,8,10,14,13,19,20,21,24,22,23,25/E:(5,6)(7,8)(21,22)(23,24)/F:15,16,1,2,3,4,5,6,7,17,18,12,9,11,8,10,14,13,19,20,24,21,22,23,25/E:(5,6)(7,8)(23,24)/CRV:25.6/rA:43nCCCCCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;s2;s3d4;s8;s5d6;d10;d8;;s12;;s10s14;s9;d7s13;s12s13s18;d14;;;s14;s11s16d22d23;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s24;/rC:;.868,.5079,0;4.2905,-3.4257,0;2.6404,-3.9617,0;4.6011,-4.3817,0;2.951,-4.9178,0;0,-1.0058,0;1.736,0,0;3.3117,-3.2205,0;2.6938,.311,0;3.9329,-5.1326,0;3.2858,-.5036,0;1.736,-1.0071,0;3.3119,2.2131,0;4.2858,-.5035,0;4.5508,-7.0347,0;3.0028,1.262,0;3.0028,-2.2695,0;.868,-1.5037,0;2.6938,-1.3184,0;4.2901,2.421,0;5.1929,-5.7747,0;3.2908,-6.3926,0;2.6428,2.9563,0;4.2419,-6.0836,0;-.4337,.2487,0;.868,1.0079,0;4.6246,-3.0536,0;2.1515,-3.857,0;5.0905,-4.4842,0;2.6153,-5.2883,0;-.4327,-1.2564,0;4.2858,-.0035,0;4.2858,-1.0035,0;4.7858,-.5035,0;5.0264,-6.8802,0;4.0753,-7.1892,0;4.7053,-7.5103,0;2.5273,1.4166,0;3.4784,1.1075,0;2.5272,-2.424,0;3.4783,-2.115,0;2.7973,3.4318,0;

Duplicates DB11658

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11658.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11658.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11658.sdf

Formula	C₁₈H₁₈N₂O₄S
MW	358.41
InChIKey	YOPFAMROKXHVCQ-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.37
logP	3.5044
PSA	97.64
MR	95.0868
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-103.29717
PM7_Total_Energy_ev	-4184.00324
PM7_Electronic_Energy_ev	-31390.88023
PM7_Dipole_Debye	5.79286
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.882
PM7_LUMO_Energy_ev	-0.743
PM7_COSMO_Area_square_ang	356.23
PM7_COSMO_Volue_cubic_ang	410.7
PM7_Electron_Affinity_ev	0.743
PM7_Ionization_Energy_ev	8.882
PM7_Energy_Gap_ev	8.139
PM7_Global_Hardness_ev	4.0695
PM7_Global_Softness_ev	0.24573043371421552
PM7_Chemical_Potential_ev	-4.8125
PM7_Electronigativity_ev	4.8125
PM7_Back_Donation_Energy_ev	-1.017375
PM7_Electrophilicity_ev	2.8455776201007494
OPENEYE_Name	2-[2-methyl-1-[(4-methylsulfonylphenyl)methyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid
SMILES	c1cc2c(c(n(c2nc1)Cc3ccc(cc3)S(=O)(=O)C)C)CC(=O)O
Canonical_SMILES	OC(=O)Cc1c(C)n(c2c1cccn2)Cc1ccc(cc1)S(=O)(=O)C
InChI	1/C18H18N2O4S/c1-12-16(10-17(21)22)15-4-3-9-19-18(15)20(12)11-13-5-7-14(8-6-13)25(2,23)24/h3-9H,10-11H2,1-2H3,(H,21,22)/f/h21H
InChI_3D	1S/C18H18N2O4S/c1-12-16(10-17(21)22)15-4-3-9-19-18(15)20(12)11-13-5-7-14(8-6-13)25(2,23)24/h3-9H,10-11H2,1-2H3,(H,21,22)
AuxInfo	1/1/N:15,16,1,2,3,4,5,6,7,17,18,12,9,11,8,10,14,13,19,20,21,24,22,23,25/E:(5,6)(7,8)(21,22)(23,24)/F:15,16,1,2,3,4,5,6,7,17,18,12,9,11,8,10,14,13,19,20,24,21,22,23,25/E:(5,6)(7,8)(23,24)/CRV:25.6/rA:43nCCCCCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;s2;s3d4;s8;s5d6;d10;d8;;s12;;s10s14;s9;d7s13;s12s13s18;d14;;;s14;s11s16d22d23;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s24;/rC:;.868,.5079,0;4.2905,-3.4257,0;2.6404,-3.9617,0;4.6011,-4.3817,0;2.951,-4.9178,0;0,-1.0058,0;1.736,0,0;3.3117,-3.2205,0;2.6938,.311,0;3.9329,-5.1326,0;3.2858,-.5036,0;1.736,-1.0071,0;3.3119,2.2131,0;4.2858,-.5035,0;4.5508,-7.0347,0;3.0028,1.262,0;3.0028,-2.2695,0;.868,-1.5037,0;2.6938,-1.3184,0;4.2901,2.421,0;5.1929,-5.7747,0;3.2908,-6.3926,0;2.6428,2.9563,0;4.2419,-6.0836,0;-.4337,.2487,0;.868,1.0079,0;4.6246,-3.0536,0;2.1515,-3.857,0;5.0905,-4.4842,0;2.6153,-5.2883,0;-.4327,-1.2564,0;4.2858,-.0035,0;4.2858,-1.0035,0;4.7858,-.5035,0;5.0264,-6.8802,0;4.0753,-7.1892,0;4.7053,-7.5103,0;2.5273,1.4166,0;3.4784,1.1075,0;2.5272,-2.424,0;3.4783,-2.115,0;2.7973,3.4318,0;
Duplicates	DB11658
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11658.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11658.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11658.sdf