CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00736_t1 (824)

Formula C₁₇H₁₉N₃O₃S

MW 345.42

InChIKey SUBDBMMJDZJVOS-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.11

logP 3.7654

PSA 96.31

MR 93.6992

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -21.09308

PM7_Total_Energy_ev -3963.80449

PM7_Electronic_Energy_ev -28987.17051

PM7_Dipole_Debye 10.68082

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.619

PM7_LUMO_Energy_ev -0.529

PM7_COSMO_Area_square_ang 358.16

PM7_COSMO_Volue_cubic_ang 402.59

PM7_Electron_Affinity_ev 0.529

PM7_Ionization_Energy_ev 8.619

PM7_Energy_Gap_ev 8.09

PM7_Global_Hardness_ev 4.045

PM7_Global_Softness_ev 0.24721878862793573

PM7_Chemical_Potential_ev -4.574

PM7_Electronigativity_ev 4.574

PM7_Back_Donation_Energy_ev -1.01125

PM7_Electrophilicity_ev 2.5860909765142153

OPENEYE_Name 6-methoxy-2-[(~{S})-(4-methoxy-3,5-dimethyl-2-pyridyl)methylsulfinyl]-1~{H}-benzimidazole

SMILES c1cc(cc2c1nc([nH]2)S(=O)Cc3c(c(c(cn3)C)OC)C)OC

Canonical_SMILES COc1ccc2c(c1)[nH]c(n2)[S@@](=O)Cc1ncc(c(c1C)OC)C

InChI 1/C17H19N3O3S/c1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17/h5-8H,9H2,1-4H3,(H,19,20)/f/h20H

InChI_3D 1S/C17H19N3O3S/c1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17/h5-8H,9H2,1-4H3,(H,19,20)/t24-/m0/s1

AuxInfo 1/1/N:13,14,15,16,2,1,3,4,17,5,6,9,8,7,11,10,12,18,20,19,21,22,23,24/F:m/rA:43cCCCCCCCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHHHHHH/rB:d1;;;d4;;s3;s1d7;s2d3;s5d6;s6;;s5;s6;;;s11;s4d11;s7s12;s8d12;;s9s15;s10s16;s12s17d21;s1;s2;s3;s4;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s19;/rC:.868,-.4979,0;;.868,1.5137,0;5.2907,3.9694,0;6.2959,3.9665,0;6.2909,2.2315,0;1.736,1.0058,0;1.736,-.0013,0;0,1.0058,0;6.7909,3.0975,0;5.2857,2.2344,0;3.2858,.5022,0;6.7997,4.8303,0;7.1637,.7147,0;-1.732,1.0008,0;8.2884,2.2272,0;4.7857,1.3683,0;4.7805,3.1033,0;2.6938,1.3168,0;2.6938,-.3126,0;4.7859,-.3637,0;-.8675,1.5033,0;7.7909,3.0946,0;4.2858,.5023,0;.8677,-.9979,0;-.4327,-.2506,0;.868,2.0137,0;5.0433,4.4038,0;7.2316,4.5784,0;6.3677,5.0822,0;7.0515,5.2622,0;6.7303,.4653,0;7.4131,.2813,0;7.5971,.964,0;-1.9833,1.433,0;-1.4808,.5685,0;-2.1643,.7495,0;7.8547,1.9784,0;8.7221,2.4759,0;8.5371,1.7934,0;5.2188,1.1183,0;4.3527,1.6183,0;2.8483,1.7923,0;

Duplicates DB00736_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00736_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00736_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00736_t1.sdf

Formula	C₁₇H₁₉N₃O₃S
MW	345.42
InChIKey	SUBDBMMJDZJVOS-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.11
logP	3.7654
PSA	96.31
MR	93.6992
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-21.09308
PM7_Total_Energy_ev	-3963.80449
PM7_Electronic_Energy_ev	-28987.17051
PM7_Dipole_Debye	10.68082
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.619
PM7_LUMO_Energy_ev	-0.529
PM7_COSMO_Area_square_ang	358.16
PM7_COSMO_Volue_cubic_ang	402.59
PM7_Electron_Affinity_ev	0.529
PM7_Ionization_Energy_ev	8.619
PM7_Energy_Gap_ev	8.09
PM7_Global_Hardness_ev	4.045
PM7_Global_Softness_ev	0.24721878862793573
PM7_Chemical_Potential_ev	-4.574
PM7_Electronigativity_ev	4.574
PM7_Back_Donation_Energy_ev	-1.01125
PM7_Electrophilicity_ev	2.5860909765142153
OPENEYE_Name	6-methoxy-2-[(~{S})-(4-methoxy-3,5-dimethyl-2-pyridyl)methylsulfinyl]-1~{H}-benzimidazole
SMILES	c1cc(cc2c1nc([nH]2)S(=O)Cc3c(c(c(cn3)C)OC)C)OC
Canonical_SMILES	COc1ccc2c(c1)[nH]c(n2)[S@@](=O)Cc1ncc(c(c1C)OC)C
InChI	1/C17H19N3O3S/c1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17/h5-8H,9H2,1-4H3,(H,19,20)/f/h20H
InChI_3D	1S/C17H19N3O3S/c1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17/h5-8H,9H2,1-4H3,(H,19,20)/t24-/m0/s1
AuxInfo	1/1/N:13,14,15,16,2,1,3,4,17,5,6,9,8,7,11,10,12,18,20,19,21,22,23,24/F:m/rA:43cCCCCCCCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHHHHHH/rB:d1;;;d4;;s3;s1d7;s2d3;s5d6;s6;;s5;s6;;;s11;s4d11;s7s12;s8d12;;s9s15;s10s16;s12s17d21;s1;s2;s3;s4;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s19;/rC:.868,-.4979,0;;.868,1.5137,0;5.2907,3.9694,0;6.2959,3.9665,0;6.2909,2.2315,0;1.736,1.0058,0;1.736,-.0013,0;0,1.0058,0;6.7909,3.0975,0;5.2857,2.2344,0;3.2858,.5022,0;6.7997,4.8303,0;7.1637,.7147,0;-1.732,1.0008,0;8.2884,2.2272,0;4.7857,1.3683,0;4.7805,3.1033,0;2.6938,1.3168,0;2.6938,-.3126,0;4.7859,-.3637,0;-.8675,1.5033,0;7.7909,3.0946,0;4.2858,.5023,0;.8677,-.9979,0;-.4327,-.2506,0;.868,2.0137,0;5.0433,4.4038,0;7.2316,4.5784,0;6.3677,5.0822,0;7.0515,5.2622,0;6.7303,.4653,0;7.4131,.2813,0;7.5971,.964,0;-1.9833,1.433,0;-1.4808,.5685,0;-2.1643,.7495,0;7.8547,1.9784,0;8.7221,2.4759,0;8.5371,1.7934,0;5.2188,1.1183,0;4.3527,1.6183,0;2.8483,1.7923,0;
Duplicates	DB00736_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00736_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00736_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00736_t1.sdf