CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03742_p0 (4028)

Formula C₂₇H₂₉NO₄S

MW 463.59

InChIKey TWZNCTCQAGRUGQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 66

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.49

logP 5.8675

PSA 87.46

MR 135.592

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -88.02437

PM7_Total_Energy_ev -5251.09087

PM7_Electronic_Energy_ev -46436.42569

PM7_Dipole_Debye 2.4835

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.393

PM7_LUMO_Energy_ev -0.376

PM7_COSMO_Area_square_ang 470.08

PM7_COSMO_Volue_cubic_ang 552.92

PM7_Electron_Affinity_ev 0.376

PM7_Ionization_Energy_ev 8.393

PM7_Energy_Gap_ev 8.017

PM7_Global_Hardness_ev 4.0085

PM7_Global_Softness_ev 0.24946987651241112

PM7_Chemical_Potential_ev -4.3845

PM7_Electronigativity_ev 4.3845

PM7_Back_Donation_Energy_ev -1.002125

PM7_Electrophilicity_ev 2.3978845266309095

OPENEYE_Name (2~{S},3~{R})-3-(4-hydroxyphenyl)-2-[4-[2-(1-piperidyl)ethoxy]phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol

SMILES c1cc(ccc1C2C(Sc3cc(ccc3O2)O)c4ccc(cc4)O)OCCN5CCCCC5

Canonical_SMILES Oc1ccc(cc1)[C@H]1Sc2cc(O)ccc2O[C@H]1c1ccc(cc1)OCCN1CCCCC1

InChI 1/C27H29NO4S/c29-21-8-4-20(5-9-21)27-26(32-24-13-10-22(30)18-25(24)33-27)19-6-11-23(12-7-19)31-17-16-28-14-2-1-3-15-28/h4-13,18,26-27,29-30H,1-3,14-17H2

InChI_3D 1S/C27H29NO4S/c29-21-8-4-20(5-9-21)27-26(32-24-13-10-22(30)18-25(24)33-27)19-6-11-23(12-7-19)31-17-16-28-14-2-1-3-15-28/h4-13,18,26-27,29-30H,1-3,14-17H2/t26-,27+/m0/s1

AuxInfo 1/0/N:19,20,21,3,4,1,2,8,9,10,6,7,5,22,23,26,27,11,12,13,15,17,16,14,18,24,25,28,30,31,32,29,33/E:(2,3)(4,5)(6,7)(8,9)(11,12)(14,15)/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1;s2;d3;s4;d5;;s1d2;s3d4;s5;s8d9;s6d7;s10d11;s11d14;;s19;s19;s20;s21;s12;s13s24;;s26;s22s23s26;s14s24;s15;s17;s16s27;s18s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s26;s27;s27;s30;s31;/rC:2.61,5.5156,0;1.7425,7.0181,0;3.8164,9.4909,0;5.4464,8.8967,0;5.1443,4.9536,0;1.7395,5.013,0;.872,6.5155,0;4.1607,10.4353,0;5.7907,9.8411,0;6.1355,4.7848,0;6.437,6.4944,0;2.6071,6.5156,0;4.461,8.7264,0;4.8058,5.9004,0;5.1496,10.6152,0;.866,5.5104,0;6.7819,5.5552,0;5.4512,6.6717,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;3.4731,7.0156,0;4.1185,7.7869,0;0,3.0104,0;0,4.0104,0;0,2.0104,0;3.8171,6.0685,0;5.4921,11.5547,0;7.767,5.383,0;0,5.0104,0;5.1078,7.611,0;3.0434,5.2662,0;1.7432,7.5181,0;3.3241,9.4037,0;5.7671,8.513,0;4.8229,4.5705,0;1.7409,4.513,0;.4397,6.7668,0;3.8383,10.8176,0;6.2834,9.9262,0;6.3079,4.3154,0;6.7585,6.8773,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;3.1515,7.3984,0;3.6854,8.0367,0;.5,3.0104,0;-.5,3.0104,0;-.5,4.0104,0;.5,4.0104,0;5.1709,11.9379,0;8.0878,5.7665,0;

Duplicates DB03742_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03742_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03742_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03742_p0.sdf

Formula	C₂₇H₂₉NO₄S
MW	463.59
InChIKey	TWZNCTCQAGRUGQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	66
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.49
logP	5.8675
PSA	87.46
MR	135.592
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-88.02437
PM7_Total_Energy_ev	-5251.09087
PM7_Electronic_Energy_ev	-46436.42569
PM7_Dipole_Debye	2.4835
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.393
PM7_LUMO_Energy_ev	-0.376
PM7_COSMO_Area_square_ang	470.08
PM7_COSMO_Volue_cubic_ang	552.92
PM7_Electron_Affinity_ev	0.376
PM7_Ionization_Energy_ev	8.393
PM7_Energy_Gap_ev	8.017
PM7_Global_Hardness_ev	4.0085
PM7_Global_Softness_ev	0.24946987651241112
PM7_Chemical_Potential_ev	-4.3845
PM7_Electronigativity_ev	4.3845
PM7_Back_Donation_Energy_ev	-1.002125
PM7_Electrophilicity_ev	2.3978845266309095
OPENEYE_Name	(2~{S},3~{R})-3-(4-hydroxyphenyl)-2-[4-[2-(1-piperidyl)ethoxy]phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol
SMILES	c1cc(ccc1C2C(Sc3cc(ccc3O2)O)c4ccc(cc4)O)OCCN5CCCCC5
Canonical_SMILES	Oc1ccc(cc1)[C@H]1Sc2cc(O)ccc2O[C@H]1c1ccc(cc1)OCCN1CCCCC1
InChI	1/C27H29NO4S/c29-21-8-4-20(5-9-21)27-26(32-24-13-10-22(30)18-25(24)33-27)19-6-11-23(12-7-19)31-17-16-28-14-2-1-3-15-28/h4-13,18,26-27,29-30H,1-3,14-17H2
InChI_3D	1S/C27H29NO4S/c29-21-8-4-20(5-9-21)27-26(32-24-13-10-22(30)18-25(24)33-27)19-6-11-23(12-7-19)31-17-16-28-14-2-1-3-15-28/h4-13,18,26-27,29-30H,1-3,14-17H2/t26-,27+/m0/s1
AuxInfo	1/0/N:19,20,21,3,4,1,2,8,9,10,6,7,5,22,23,26,27,11,12,13,15,17,16,14,18,24,25,28,30,31,32,29,33/E:(2,3)(4,5)(6,7)(8,9)(11,12)(14,15)/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1;s2;d3;s4;d5;;s1d2;s3d4;s5;s8d9;s6d7;s10d11;s11d14;;s19;s19;s20;s21;s12;s13s24;;s26;s22s23s26;s14s24;s15;s17;s16s27;s18s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s26;s27;s27;s30;s31;/rC:2.61,5.5156,0;1.7425,7.0181,0;3.8164,9.4909,0;5.4464,8.8967,0;5.1443,4.9536,0;1.7395,5.013,0;.872,6.5155,0;4.1607,10.4353,0;5.7907,9.8411,0;6.1355,4.7848,0;6.437,6.4944,0;2.6071,6.5156,0;4.461,8.7264,0;4.8058,5.9004,0;5.1496,10.6152,0;.866,5.5104,0;6.7819,5.5552,0;5.4512,6.6717,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;3.4731,7.0156,0;4.1185,7.7869,0;0,3.0104,0;0,4.0104,0;0,2.0104,0;3.8171,6.0685,0;5.4921,11.5547,0;7.767,5.383,0;0,5.0104,0;5.1078,7.611,0;3.0434,5.2662,0;1.7432,7.5181,0;3.3241,9.4037,0;5.7671,8.513,0;4.8229,4.5705,0;1.7409,4.513,0;.4397,6.7668,0;3.8383,10.8176,0;6.2834,9.9262,0;6.3079,4.3154,0;6.7585,6.8773,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;3.1515,7.3984,0;3.6854,8.0367,0;.5,3.0104,0;-.5,3.0104,0;-.5,4.0104,0;.5,4.0104,0;5.1709,11.9379,0;8.0878,5.7665,0;
Duplicates	DB03742_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03742_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03742_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03742_p0.sdf