CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02615_p0 (2893)

Formula C₂₇H₂₉NO₄S

MW 463.59

InChIKey UZOOIPXOYYJULJ-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 2

Chiral_Centers 3

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 4.53

logP 5.8659

PSA 87.46

MR 135.592

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -85.18085

PM7_Total_Energy_ev -5250.94956

PM7_Electronic_Energy_ev -46863.48298

PM7_Dipole_Debye 2.36951

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.391

PM7_LUMO_Energy_ev -0.373

PM7_COSMO_Area_square_ang 469.63

PM7_COSMO_Volue_cubic_ang 560

PM7_Electron_Affinity_ev 0.373

PM7_Ionization_Energy_ev 8.391

PM7_Energy_Gap_ev 8.018

PM7_Global_Hardness_ev 4.009

PM7_Global_Softness_ev 0.24943876278373658

PM7_Chemical_Potential_ev -4.382

PM7_Electronigativity_ev 4.382

PM7_Back_Donation_Energy_ev -1.00225

PM7_Electrophilicity_ev 2.3948520828136695

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

SMILES c1cc(ccc1C2C(Sc3cc(ccc3O2)O)c4ccc(cc4)O)OCC(C)N5CCCC5

Canonical_SMILES Oc1ccc(cc1)[C@H]1Sc2cc(O)ccc2O[C@H]1c1ccc(cc1)OC[C@H](N1CCCC1)C

InChI 1/C27H29NO4S/c1-18(28-14-2-3-15-28)17-31-23-11-6-19(7-12-23)26-27(20-4-8-21(29)9-5-20)33-25-16-22(30)10-13-24(25)32-26/h4-13,16,18,26-27,29-30H,2-3,14-15,17H2,1H3

InChI_3D 1S/C27H29NO4S/c1-18(28-14-2-3-15-28)17-31-23-11-6-19(7-12-23)26-27(20-4-8-21(29)9-5-20)33-25-16-22(30)10-13-24(25)32-26/h4-13,16,18,26-27,29-30H,2-3,14-15,17H2,1H3/t18-,26+,27-/m1/s1

AuxInfo 1/0/N:25,19,20,3,4,1,2,8,9,10,6,7,5,21,22,11,26,27,12,13,15,17,16,14,18,23,24,28,30,31,32,29,33/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;s12;s13s23;;;s25s26;s21s22s27;s14s23;s15;s17;s16s26;s18s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s25;s25;s26;s26;s27;s30;s31;/rC:2.9993,5.9064,0;4.5032,5.0412,0;6.9728,7.1189,0;6.3761,8.748,0;2.4334,8.4398,0;2.498,5.0351,0;4.0019,4.1699,0;7.9167,7.4646,0;7.32,9.0938,0;2.2631,9.4308,0;3.9723,9.7349,0;3.9993,5.905,0;6.2073,7.7623,0;3.3808,8.1028,0;8.0951,8.4538,0;2.9968,4.1624,0;3.0326,10.0784,0;4.1511,8.7493,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;4.498,6.7718,0;5.2683,7.4184,0;.4966,4.2926,0;1.4981,3.2941,0;.4981,3.2926,0;.5008,1.5426,0;3.5503,7.1144,0;9.034,8.7977,0;2.8589,11.0632,0;2.4981,3.2957,0;5.0909,8.4075,0;2.7493,6.3394,0;5.0032,5.0427,0;6.8863,6.6264,0;5.9919,9.0681,0;2.0509,8.1179,0;1.998,5.0358,0;4.2539,3.738,0;8.2994,7.1429,0;7.4043,9.5866,0;1.7935,9.6025,0;4.3547,10.057,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;4.8813,6.4508,0;5.5188,6.9857,0;.9966,4.2934,0;-.0034,4.2918,0;.4958,4.7926,0;1.4989,2.7941,0;1.4974,3.7941,0;-.0019,3.2918,0;9.4177,8.4771,0;3.2419,11.3846,0;

Duplicates DB02615_p0;DB02715_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02615_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02615_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02615_p0.sdf

Formula	C₂₇H₂₉NO₄S
MW	463.59
InChIKey	UZOOIPXOYYJULJ-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	2
Chiral_Centers	3
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	4.53
logP	5.8659
PSA	87.46
MR	135.592
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-85.18085
PM7_Total_Energy_ev	-5250.94956
PM7_Electronic_Energy_ev	-46863.48298
PM7_Dipole_Debye	2.36951
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.391
PM7_LUMO_Energy_ev	-0.373
PM7_COSMO_Area_square_ang	469.63
PM7_COSMO_Volue_cubic_ang	560
PM7_Electron_Affinity_ev	0.373
PM7_Ionization_Energy_ev	8.391
PM7_Energy_Gap_ev	8.018
PM7_Global_Hardness_ev	4.009
PM7_Global_Softness_ev	0.24943876278373658
PM7_Chemical_Potential_ev	-4.382
PM7_Electronigativity_ev	4.382
PM7_Back_Donation_Energy_ev	-1.00225
PM7_Electrophilicity_ev	2.3948520828136695
OPENEYE_Name	(2~{S},3~{R})-3-(4-hydroxyphenyl)-2-[4-[(2~{R})-2-pyrrolidin-1-ylpropoxy]phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol
SMILES	c1cc(ccc1C2C(Sc3cc(ccc3O2)O)c4ccc(cc4)O)OCC(C)N5CCCC5
Canonical_SMILES	Oc1ccc(cc1)[C@H]1Sc2cc(O)ccc2O[C@H]1c1ccc(cc1)OC[C@H](N1CCCC1)C
InChI	1/C27H29NO4S/c1-18(28-14-2-3-15-28)17-31-23-11-6-19(7-12-23)26-27(20-4-8-21(29)9-5-20)33-25-16-22(30)10-13-24(25)32-26/h4-13,16,18,26-27,29-30H,2-3,14-15,17H2,1H3
InChI_3D	1S/C27H29NO4S/c1-18(28-14-2-3-15-28)17-31-23-11-6-19(7-12-23)26-27(20-4-8-21(29)9-5-20)33-25-16-22(30)10-13-24(25)32-26/h4-13,16,18,26-27,29-30H,2-3,14-15,17H2,1H3/t18-,26+,27-/m1/s1
AuxInfo	1/0/N:25,19,20,3,4,1,2,8,9,10,6,7,5,21,22,11,26,27,12,13,15,17,16,14,18,23,24,28,30,31,32,29,33/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;s12;s13s23;;;s25s26;s21s22s27;s14s23;s15;s17;s16s26;s18s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s25;s25;s26;s26;s27;s30;s31;/rC:2.9993,5.9064,0;4.5032,5.0412,0;6.9728,7.1189,0;6.3761,8.748,0;2.4334,8.4398,0;2.498,5.0351,0;4.0019,4.1699,0;7.9167,7.4646,0;7.32,9.0938,0;2.2631,9.4308,0;3.9723,9.7349,0;3.9993,5.905,0;6.2073,7.7623,0;3.3808,8.1028,0;8.0951,8.4538,0;2.9968,4.1624,0;3.0326,10.0784,0;4.1511,8.7493,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;4.498,6.7718,0;5.2683,7.4184,0;.4966,4.2926,0;1.4981,3.2941,0;.4981,3.2926,0;.5008,1.5426,0;3.5503,7.1144,0;9.034,8.7977,0;2.8589,11.0632,0;2.4981,3.2957,0;5.0909,8.4075,0;2.7493,6.3394,0;5.0032,5.0427,0;6.8863,6.6264,0;5.9919,9.0681,0;2.0509,8.1179,0;1.998,5.0358,0;4.2539,3.738,0;8.2994,7.1429,0;7.4043,9.5866,0;1.7935,9.6025,0;4.3547,10.057,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;4.8813,6.4508,0;5.5188,6.9857,0;.9966,4.2934,0;-.0034,4.2918,0;.4958,4.7926,0;1.4989,2.7941,0;1.4974,3.7941,0;-.0019,3.2918,0;9.4177,8.4771,0;3.2419,11.3846,0;
Duplicates	DB02615_p0;DB02715_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02615_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02615_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02615_p0.sdf