CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13762 (11546)

Formula C₁₈H₂₁N₃O₃S

MW 359.44

InChIKey YREYEVIYCVEVJK-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 6

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.2

logP 3.8551

PSA 96.31

MR 97.7472

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -29.21646

PM7_Total_Energy_ev -4113.82814

PM7_Electronic_Energy_ev -32108.48709

PM7_Dipole_Debye 4.34693

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.831

PM7_LUMO_Energy_ev -0.692

PM7_COSMO_Area_square_ang 370.83

PM7_COSMO_Volue_cubic_ang 430.75

PM7_Electron_Affinity_ev 0.692

PM7_Ionization_Energy_ev 8.831

PM7_Energy_Gap_ev 8.139

PM7_Global_Hardness_ev 4.0695

PM7_Global_Softness_ev 0.24573043371421552

PM7_Chemical_Potential_ev -4.7615

PM7_Electronigativity_ev 4.7615

PM7_Back_Donation_Energy_ev -1.017375

PM7_Electrophilicity_ev 2.785585729205062

OPENEYE_Name 2-[(~{R})-[4-(3-methoxypropoxy)-3-methyl-2-pyridyl]methylsulfinyl]-1~{H}-benzimidazole

SMILES c1ccc2c(c1)nc([nH]2)S(=O)Cc3c(c(ccn3)OCCCOC)C

Canonical_SMILES COCCCOc1ccnc(c1C)C[S@@](=O)c1nc2c([nH]1)cccc2

InChI 1/C18H21N3O3S/c1-13-16(19-9-8-17(13)24-11-5-10-23-2)12-25(22)18-20-14-6-3-4-7-15(14)21-18/h3-4,6-9H,5,10-12H2,1-2H3,(H,20,21)/f/h20H

InChI_3D 1S/C18H21N3O3S/c1-13-16(19-9-8-17(13)24-11-5-10-23-2)12-25(22)18-20-14-6-3-4-7-15(14)21-18/h3-4,6-9H,5,10-12H2,1-2H3,(H,20,21)/t25-/m1/s1

AuxInfo 1/1/N:13,14,1,2,16,3,4,5,6,18,17,15,7,8,9,11,10,12,19,20,21,22,24,23,25/E:(3,4)(6,7)(14,15)(20,21)/F:13,14,2,1,16,4,3,5,6,18,17,15,7,9,8,11,10,12,19,21,20,22,24,23,25/rA:46cCCCCCCCCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;d4s8;s5d7;s7;;s7;;s11;;s16;s16;s6d11;s8d12;s9s12;;s10s17;s14s18;s12s15d22;s1;s2;s3;s4;s5;s6;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s21;/rC:;0,1.0058,0;.868,-.4979,0;.868,1.5137,0;6.2959,3.9665,0;5.2907,3.9694,0;6.2909,2.2315,0;1.736,-.0013,0;1.736,1.0058,0;6.7909,3.0975,0;5.2857,2.2344,0;3.2858,.5022,0;6.7896,1.3647,0;6.2022,6.3313,0;4.7857,1.3683,0;8.7959,4.8238,0;8.2934,3.9592,0;7.9313,5.3263,0;4.7805,3.1033,0;2.6938,-.3126,0;2.6938,1.3168,0;4.7858,-.3637,0;7.7909,3.0946,0;7.0668,5.8288,0;4.2858,.5023,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9979,0;.868,2.0137,0;6.5478,4.3984,0;5.0433,4.4038,0;7.223,1.6141,0;6.3563,1.1153,0;7.039,.9313,0;5.9509,5.899,0;6.4534,6.7636,0;5.7699,6.5825,0;5.2188,1.1183,0;4.3527,1.6183,0;9.0472,5.2561,0;9.2282,4.5725,0;8.7257,3.7079,0;7.8611,4.2104,0;7.6801,4.894,0;8.1826,5.7586,0;2.8483,1.7923,0;

Duplicates DB13762

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13762.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13762.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13762.sdf

Formula	C₁₈H₂₁N₃O₃S
MW	359.44
InChIKey	YREYEVIYCVEVJK-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	6
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.2
logP	3.8551
PSA	96.31
MR	97.7472
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-29.21646
PM7_Total_Energy_ev	-4113.82814
PM7_Electronic_Energy_ev	-32108.48709
PM7_Dipole_Debye	4.34693
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.831
PM7_LUMO_Energy_ev	-0.692
PM7_COSMO_Area_square_ang	370.83
PM7_COSMO_Volue_cubic_ang	430.75
PM7_Electron_Affinity_ev	0.692
PM7_Ionization_Energy_ev	8.831
PM7_Energy_Gap_ev	8.139
PM7_Global_Hardness_ev	4.0695
PM7_Global_Softness_ev	0.24573043371421552
PM7_Chemical_Potential_ev	-4.7615
PM7_Electronigativity_ev	4.7615
PM7_Back_Donation_Energy_ev	-1.017375
PM7_Electrophilicity_ev	2.785585729205062
OPENEYE_Name	2-[(~{R})-[4-(3-methoxypropoxy)-3-methyl-2-pyridyl]methylsulfinyl]-1~{H}-benzimidazole
SMILES	c1ccc2c(c1)nc([nH]2)S(=O)Cc3c(c(ccn3)OCCCOC)C
Canonical_SMILES	COCCCOc1ccnc(c1C)C[S@@](=O)c1nc2c([nH]1)cccc2
InChI	1/C18H21N3O3S/c1-13-16(19-9-8-17(13)24-11-5-10-23-2)12-25(22)18-20-14-6-3-4-7-15(14)21-18/h3-4,6-9H,5,10-12H2,1-2H3,(H,20,21)/f/h20H
InChI_3D	1S/C18H21N3O3S/c1-13-16(19-9-8-17(13)24-11-5-10-23-2)12-25(22)18-20-14-6-3-4-7-15(14)21-18/h3-4,6-9H,5,10-12H2,1-2H3,(H,20,21)/t25-/m1/s1
AuxInfo	1/1/N:13,14,1,2,16,3,4,5,6,18,17,15,7,8,9,11,10,12,19,20,21,22,24,23,25/E:(3,4)(6,7)(14,15)(20,21)/F:13,14,2,1,16,4,3,5,6,18,17,15,7,9,8,11,10,12,19,21,20,22,24,23,25/rA:46cCCCCCCCCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;d4s8;s5d7;s7;;s7;;s11;;s16;s16;s6d11;s8d12;s9s12;;s10s17;s14s18;s12s15d22;s1;s2;s3;s4;s5;s6;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s21;/rC:;0,1.0058,0;.868,-.4979,0;.868,1.5137,0;6.2959,3.9665,0;5.2907,3.9694,0;6.2909,2.2315,0;1.736,-.0013,0;1.736,1.0058,0;6.7909,3.0975,0;5.2857,2.2344,0;3.2858,.5022,0;6.7896,1.3647,0;6.2022,6.3313,0;4.7857,1.3683,0;8.7959,4.8238,0;8.2934,3.9592,0;7.9313,5.3263,0;4.7805,3.1033,0;2.6938,-.3126,0;2.6938,1.3168,0;4.7858,-.3637,0;7.7909,3.0946,0;7.0668,5.8288,0;4.2858,.5023,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9979,0;.868,2.0137,0;6.5478,4.3984,0;5.0433,4.4038,0;7.223,1.6141,0;6.3563,1.1153,0;7.039,.9313,0;5.9509,5.899,0;6.4534,6.7636,0;5.7699,6.5825,0;5.2188,1.1183,0;4.3527,1.6183,0;9.0472,5.2561,0;9.2282,4.5725,0;8.7257,3.7079,0;7.8611,4.2104,0;7.6801,4.894,0;8.1826,5.7586,0;2.8483,1.7923,0;
Duplicates	DB13762
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13762.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13762.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13762.sdf