CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31934_m1_s0_t1 (9918)

Formula C₁₇H₁₉N₃O₃S

MW 345.42

InChIKey SUBDBMMJDZJVOS-UYBDAZJANA-N

Entry_Date 2023-11-01

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 -28.84826

PM7_Total_Energy_ev -3964.01727

PM7_Electronic_Energy_ev -29797.77453

PM7_Dipole_Debye 11.23837

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.41

PM7_LUMO_Energy_ev -0.788

PM7_COSMO_Area_square_ang 354.33

PM7_COSMO_Volue_cubic_ang 394.57

PM7_Electron_Affinity_ev 0.788

PM7_Ionization_Energy_ev 8.41

PM7_Energy_Gap_ev 7.622

PM7_Global_Hardness_ev 3.811

PM7_Global_Softness_ev 0.26239832065074786

PM7_Chemical_Potential_ev -4.599

PM7_Electronigativity_ev 4.599

PM7_Back_Donation_Energy_ev -0.95275

PM7_Electrophilicity_ev 2.774967331409079

OPENEYE_Name 6-methoxy-2-[(~{R})-(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-/m1/s1

AuxInfo 1/1/N:13,14,15,16,2,1,3,4,17,5,6,9,7,8,11,10,12,19,18,20,21,22,23,24/F:m/rA:43cCCCCCCCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHHHHHH/rB:d1;;;d4;;s1;s3d7;s2d3;s5d6;s6;;s5;s6;;;s11;s7d12;s4d11;s8s12;;s9s15;s10s16;s12s17d21;s1;s2;s3;s4;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s20;/rC:.868,-.4979,0;;.868,1.5137,0;6.0407,3.9694,0;7.0459,3.9665,0;7.0409,2.2315,0;1.736,-.0013,0;1.736,1.0058,0;0,1.0058,0;7.5409,3.0976,0;6.0357,2.2344,0;3.2858,.5022,0;7.5497,4.8303,0;7.9137,.7147,0;-1.732,1.0008,0;9.0384,2.2272,0;5.5357,1.3684,0;2.6938,-.3126,0;5.5305,3.1034,0;2.6938,1.3168,0;5.5359,-.3637,0;-.8675,1.5033,0;8.5409,3.0947,0;5.0358,.5023,0;.8677,-.9979,0;-.4327,-.2506,0;.868,2.0137,0;5.7933,4.4039,0;7.9816,4.5785,0;7.8015,5.2623,0;7.1177,5.0822,0;7.4803,.4653,0;8.3471,.9641,0;8.1631,.2813,0;-1.9833,1.433,0;-1.4808,.5685,0;-2.1643,.7495,0;8.6047,1.9785,0;9.4721,2.4759,0;9.2871,1.7935,0;5.9688,1.1184,0;5.1027,1.6183,0;2.8483,1.7923,0;

Duplicates ChEBI31934_m1_s0_t1;ChEBI50275_t1;ChEBI50309_m1_t1;ChEBI50309_m3_t1;ChEBI77262_t1;ChEBI77264_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31934_m1_s0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31934_m1_s0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31934_m1_s0_t1.sdf

Formula	C₁₇H₁₉N₃O₃S
MW	345.42
InChIKey	SUBDBMMJDZJVOS-UYBDAZJANA-N
Entry_Date	2023-11-01
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	-28.84826
PM7_Total_Energy_ev	-3964.01727
PM7_Electronic_Energy_ev	-29797.77453
PM7_Dipole_Debye	11.23837
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.41
PM7_LUMO_Energy_ev	-0.788
PM7_COSMO_Area_square_ang	354.33
PM7_COSMO_Volue_cubic_ang	394.57
PM7_Electron_Affinity_ev	0.788
PM7_Ionization_Energy_ev	8.41
PM7_Energy_Gap_ev	7.622
PM7_Global_Hardness_ev	3.811
PM7_Global_Softness_ev	0.26239832065074786
PM7_Chemical_Potential_ev	-4.599
PM7_Electronigativity_ev	4.599
PM7_Back_Donation_Energy_ev	-0.95275
PM7_Electrophilicity_ev	2.774967331409079
OPENEYE_Name	6-methoxy-2-[(~{R})-(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-/m1/s1
AuxInfo	1/1/N:13,14,15,16,2,1,3,4,17,5,6,9,7,8,11,10,12,19,18,20,21,22,23,24/F:m/rA:43cCCCCCCCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHHHHHH/rB:d1;;;d4;;s1;s3d7;s2d3;s5d6;s6;;s5;s6;;;s11;s7d12;s4d11;s8s12;;s9s15;s10s16;s12s17d21;s1;s2;s3;s4;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s20;/rC:.868,-.4979,0;;.868,1.5137,0;6.0407,3.9694,0;7.0459,3.9665,0;7.0409,2.2315,0;1.736,-.0013,0;1.736,1.0058,0;0,1.0058,0;7.5409,3.0976,0;6.0357,2.2344,0;3.2858,.5022,0;7.5497,4.8303,0;7.9137,.7147,0;-1.732,1.0008,0;9.0384,2.2272,0;5.5357,1.3684,0;2.6938,-.3126,0;5.5305,3.1034,0;2.6938,1.3168,0;5.5359,-.3637,0;-.8675,1.5033,0;8.5409,3.0947,0;5.0358,.5023,0;.8677,-.9979,0;-.4327,-.2506,0;.868,2.0137,0;5.7933,4.4039,0;7.9816,4.5785,0;7.8015,5.2623,0;7.1177,5.0822,0;7.4803,.4653,0;8.3471,.9641,0;8.1631,.2813,0;-1.9833,1.433,0;-1.4808,.5685,0;-2.1643,.7495,0;8.6047,1.9785,0;9.4721,2.4759,0;9.2871,1.7935,0;5.9688,1.1184,0;5.1027,1.6183,0;2.8483,1.7923,0;
Duplicates	ChEBI31934_m1_s0_t1;ChEBI50275_t1;ChEBI50309_m1_t1;ChEBI50309_m3_t1;ChEBI77262_t1;ChEBI77264_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31934_m1_s0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31934_m1_s0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31934_m1_s0_t1.sdf