CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16944_p7 (13229)

Formula C₁₈H₁₉NO₃S

MW 329.41

InChIKey JIGDAUOKKYKRKO-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

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 3.41

logP 3.6534

PSA 76.27

MR 96.341

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -14.01758

PM7_Total_Energy_ev -3713.39254

PM7_Electronic_Energy_ev -27850.13137

PM7_Dipole_Debye 26.8917

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.474

PM7_LUMO_Energy_ev -1.938

PM7_COSMO_Area_square_ang 337.6

PM7_COSMO_Volue_cubic_ang 394.26

PM7_Electron_Affinity_ev 1.938

PM7_Ionization_Energy_ev 7.474

PM7_Energy_Gap_ev 5.536

PM7_Global_Hardness_ev 2.768

PM7_Global_Softness_ev 0.36127167630057805

PM7_Chemical_Potential_ev -4.706

PM7_Electronigativity_ev 4.706

PM7_Back_Donation_Energy_ev -0.692

PM7_Electrophilicity_ev 4.000440028901734

OPENEYE_Name 4-[[(4~{R})-7-methoxy-2,3,4,5-tetrahydro-1,4-benzothiazepin-4-ium-4-yl]methyl]benzoate

SMILES c1cc(ccc1C(=O)[O-])C[NH+]2Cc3cc(ccc3SCC2)OC

Canonical_SMILES COc1ccc2c(c1)C[N@H+](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/h19H

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)/p+1

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:m/E:m/rA:42cCCCCCCCCCCCCCCCCCCN+OO-OSHHHHHHHHHHHHHHHHHHH/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;s19;/rC:-3.5273,2.7042,0;-3.9108,1.0121,0;-2.547,2.482,0;-2.9305,.7899,0;3.9567,-.5076,0;3.0837,-1.0052,0;3.0895,1.006,0;-4.2042,1.9681,0;2.222,.5029,0;-2.2436,1.5238,0;3.9596,.4979,0;2.2192,-.5026,0;-5.1795,2.1892,0;1.429,1.1418,0;;.436,-.9143,0;4.8315,1.9945,0;-1.2683,1.3027,0;.4384,.9159,0;-5.4757,3.1443,0;-5.8586,1.4551,0;4.8276,.9945,0;1.4241,-1.1362,0;-3.6761,3.1816,0;-4.2509,.6456,0;-2.2085,2.8501,0;-2.7838,.3119,0;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;-1.1578,1.7904,0;-1.3788,.8151,0;.4381,1.4159,0;

Duplicates DB16944_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16944_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16944_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16944_p7.sdf

Formula	C₁₈H₁₉NO₃S
MW	329.41
InChIKey	JIGDAUOKKYKRKO-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
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	3.41
logP	3.6534
PSA	76.27
MR	96.341
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-14.01758
PM7_Total_Energy_ev	-3713.39254
PM7_Electronic_Energy_ev	-27850.13137
PM7_Dipole_Debye	26.8917
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.474
PM7_LUMO_Energy_ev	-1.938
PM7_COSMO_Area_square_ang	337.6
PM7_COSMO_Volue_cubic_ang	394.26
PM7_Electron_Affinity_ev	1.938
PM7_Ionization_Energy_ev	7.474
PM7_Energy_Gap_ev	5.536
PM7_Global_Hardness_ev	2.768
PM7_Global_Softness_ev	0.36127167630057805
PM7_Chemical_Potential_ev	-4.706
PM7_Electronigativity_ev	4.706
PM7_Back_Donation_Energy_ev	-0.692
PM7_Electrophilicity_ev	4.000440028901734
OPENEYE_Name	4-[[(4~{R})-7-methoxy-2,3,4,5-tetrahydro-1,4-benzothiazepin-4-ium-4-yl]methyl]benzoate
SMILES	c1cc(ccc1C(=O)[O-])C[NH+]2Cc3cc(ccc3SCC2)OC
Canonical_SMILES	COc1ccc2c(c1)C[N@H+](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/h19H
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)/p+1
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:m/E:m/rA:42cCCCCCCCCCCCCCCCCCCN+OO-OSHHHHHHHHHHHHHHHHHHH/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;s19;/rC:-3.5273,2.7042,0;-3.9108,1.0121,0;-2.547,2.482,0;-2.9305,.7899,0;3.9567,-.5076,0;3.0837,-1.0052,0;3.0895,1.006,0;-4.2042,1.9681,0;2.222,.5029,0;-2.2436,1.5238,0;3.9596,.4979,0;2.2192,-.5026,0;-5.1795,2.1892,0;1.429,1.1418,0;;.436,-.9143,0;4.8315,1.9945,0;-1.2683,1.3027,0;.4384,.9159,0;-5.4757,3.1443,0;-5.8586,1.4551,0;4.8276,.9945,0;1.4241,-1.1362,0;-3.6761,3.1816,0;-4.2509,.6456,0;-2.2085,2.8501,0;-2.7838,.3119,0;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;-1.1578,1.7904,0;-1.3788,.8151,0;.4381,1.4159,0;
Duplicates	DB16944_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16944_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16944_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16944_p7.sdf