CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16944_p0 (13228)

Formula C₁₈H₁₉NO₃S

MW 329.41

InChIKey JIGDAUOKKYKRKO-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.7

logP 3.4392

PSA 75.07

MR 95.3783

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -66.49361

PM7_Total_Energy_ev -3715.68674

PM7_Electronic_Energy_ev -27586.75583

PM7_Dipole_Debye 1.79941

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.378

PM7_LUMO_Energy_ev -0.627

PM7_COSMO_Area_square_ang 338.28

PM7_COSMO_Volue_cubic_ang 391.87

PM7_Electron_Affinity_ev 0.627

PM7_Ionization_Energy_ev 8.378

PM7_Energy_Gap_ev 7.751

PM7_Global_Hardness_ev 3.8755

PM7_Global_Softness_ev 0.2580312217778351

PM7_Chemical_Potential_ev -4.5025

PM7_Electronigativity_ev 4.5025

PM7_Back_Donation_Energy_ev -0.968875

PM7_Electrophilicity_ev 2.615469778093149

OPENEYE_Name 4-[[(4~{R})-7-methoxy-3,5-dihydro-2~{H}-1,4-benzothiazepin-4-yl]methyl]benzoic acid

SMILES c1cc(ccc1C(=O)O)CN2Cc3cc(ccc3SCC2)OC

Canonical_SMILES COc1ccc2c(c1)CN(CCS2)Cc1ccc(cc1)C(=O)O

InChI 1/C18H19NO3S/c1-22-16-6-7-17-15(10-16)12-19(8-9-23-17)11-13-2-4-14(5-3-13)18(20)21/h2-7,10H,8-9,11-12H2,1H3,(H,20,21)/f/h20H

InChI_3D 1S/C18H19NO3S/c1-22-16-6-7-17-15(10-16)12-19(8-9-23-17)11-13-2-4-14(5-3-13)18(20)21/h2-7,10H,8-9,11-12H2,1H3,(H,20,21)

AuxInfo 1/1/N:17,3,4,1,2,5,6,15,16,7,18,14,10,8,9,11,12,13,19,20,21,22,23/E:(2,3)(4,5)(20,21)/F:17,3,4,1,2,5,6,15,16,7,18,14,10,8,9,11,12,13,19,21,20,22,23/E:(2,3)(4,5)/rA:42cCCCCCCCCCCCCCCCCCCNOOOSHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;s1d2;s7;s3d4;s5d7;s6d9;s8;s9;;s15;;s10;s14s15s18;d13;s13;s11s17;s12s16;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s21;/rC:-1.0772,4.2016,0;-2.4325,3.1184,0;-.4496,3.4164,0;-1.8049,2.3332,0;3.9567,-.5076,0;3.0837,-1.0052,0;3.0895,1.006,0;-2.0655,4.0486,0;2.222,.5029,0;-.8103,2.4782,0;3.9596,.4979,0;2.2192,-.5026,0;-2.6898,4.8298,0;1.429,1.1418,0;;.436,-.9143,0;4.8315,1.9945,0;-.1859,1.6971,0;.4384,.9159,0;-2.3255,5.7611,0;-3.6785,4.6797,0;4.8276,.9945,0;1.4241,-1.1362,0;-.8957,4.6675,0;-2.9269,3.044,0;.0445,3.4929,0;-1.9884,1.8681,0;4.3887,-.7594,0;3.0816,-1.5052,0;3.0903,1.506,0;1.2129,1.5927,0;1.821,1.4522,0;-.3915,-.3111,0;-.391,.3116,0;.4365,-1.4143,0;-.0516,-1.0249,0;4.3315,1.9965,0;5.3315,1.9925,0;4.8334,2.4945,0;.2046,2.0092,0;-.5765,1.3849,0;-3.9906,5.0702,0;

Duplicates DB16944_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16944_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16944_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16944_p0.sdf

Formula	C₁₈H₁₉NO₃S
MW	329.41
InChIKey	JIGDAUOKKYKRKO-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.7
logP	3.4392
PSA	75.07
MR	95.3783
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-66.49361
PM7_Total_Energy_ev	-3715.68674
PM7_Electronic_Energy_ev	-27586.75583
PM7_Dipole_Debye	1.79941
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.378
PM7_LUMO_Energy_ev	-0.627
PM7_COSMO_Area_square_ang	338.28
PM7_COSMO_Volue_cubic_ang	391.87
PM7_Electron_Affinity_ev	0.627
PM7_Ionization_Energy_ev	8.378
PM7_Energy_Gap_ev	7.751
PM7_Global_Hardness_ev	3.8755
PM7_Global_Softness_ev	0.2580312217778351
PM7_Chemical_Potential_ev	-4.5025
PM7_Electronigativity_ev	4.5025
PM7_Back_Donation_Energy_ev	-0.968875
PM7_Electrophilicity_ev	2.615469778093149
OPENEYE_Name	4-[[(4~{R})-7-methoxy-3,5-dihydro-2~{H}-1,4-benzothiazepin-4-yl]methyl]benzoic acid
SMILES	c1cc(ccc1C(=O)O)CN2Cc3cc(ccc3SCC2)OC
Canonical_SMILES	COc1ccc2c(c1)CN(CCS2)Cc1ccc(cc1)C(=O)O
InChI	1/C18H19NO3S/c1-22-16-6-7-17-15(10-16)12-19(8-9-23-17)11-13-2-4-14(5-3-13)18(20)21/h2-7,10H,8-9,11-12H2,1H3,(H,20,21)/f/h20H
InChI_3D	1S/C18H19NO3S/c1-22-16-6-7-17-15(10-16)12-19(8-9-23-17)11-13-2-4-14(5-3-13)18(20)21/h2-7,10H,8-9,11-12H2,1H3,(H,20,21)
AuxInfo	1/1/N:17,3,4,1,2,5,6,15,16,7,18,14,10,8,9,11,12,13,19,20,21,22,23/E:(2,3)(4,5)(20,21)/F:17,3,4,1,2,5,6,15,16,7,18,14,10,8,9,11,12,13,19,21,20,22,23/E:(2,3)(4,5)/rA:42cCCCCCCCCCCCCCCCCCCNOOOSHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;s1d2;s7;s3d4;s5d7;s6d9;s8;s9;;s15;;s10;s14s15s18;d13;s13;s11s17;s12s16;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s21;/rC:-1.0772,4.2016,0;-2.4325,3.1184,0;-.4496,3.4164,0;-1.8049,2.3332,0;3.9567,-.5076,0;3.0837,-1.0052,0;3.0895,1.006,0;-2.0655,4.0486,0;2.222,.5029,0;-.8103,2.4782,0;3.9596,.4979,0;2.2192,-.5026,0;-2.6898,4.8298,0;1.429,1.1418,0;;.436,-.9143,0;4.8315,1.9945,0;-.1859,1.6971,0;.4384,.9159,0;-2.3255,5.7611,0;-3.6785,4.6797,0;4.8276,.9945,0;1.4241,-1.1362,0;-.8957,4.6675,0;-2.9269,3.044,0;.0445,3.4929,0;-1.9884,1.8681,0;4.3887,-.7594,0;3.0816,-1.5052,0;3.0903,1.506,0;1.2129,1.5927,0;1.821,1.4522,0;-.3915,-.3111,0;-.391,.3116,0;.4365,-1.4143,0;-.0516,-1.0249,0;4.3315,1.9965,0;5.3315,1.9925,0;4.8334,2.4945,0;.2046,2.0092,0;-.5765,1.3849,0;-3.9906,5.0702,0;
Duplicates	DB16944_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16944_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16944_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16944_p0.sdf