CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03742_p7 (4029)

Formula C₂₇H₃₀NO₄S

MW 464.6

InChIKey TWZNCTCQAGRUGQ-JPXGVBIWNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 63

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 67

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.49

logP 6.0817

PSA 88.66

MR 136.555

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 51.91397

PM7_Total_Energy_ev -5258.33755

PM7_Electronic_Energy_ev -47006.68134

PM7_Dipole_Debye 31.14687

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.849

PM7_LUMO_Energy_ev -3.966

PM7_COSMO_Area_square_ang 471.51

PM7_COSMO_Volue_cubic_ang 555.12

PM7_Electron_Affinity_ev 3.966

PM7_Ionization_Energy_ev 9.849

PM7_Energy_Gap_ev 5.883

PM7_Global_Hardness_ev 2.9415

PM7_Global_Softness_ev 0.3399626041135475

PM7_Chemical_Potential_ev -6.9075

PM7_Electronigativity_ev 6.9075

PM7_Back_Donation_Energy_ev -0.735375

PM7_Electrophilicity_ev 8.110412417134116

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

SMILES c1cc(ccc1C2C(Sc3cc(ccc3O2)O)c4ccc(cc4)O)OCC[NH+]5CCCCC5

Canonical_SMILES Oc1ccc(cc1)[C@H]1Sc2cc(O)ccc2O[C@H]1c1ccc(cc1)OCC[NH+]1CCCCC1

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/p+1/fC27H30NO4S/h28H/q+1

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/p+1/t26-,27+/m0/s1

AuxInfo 1/1/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)/F:m/E:m/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s28;/rC:-.7455,6.9463,0;-2.377,7.5365,0;-2.3842,10.7638,0;-.7547,11.3596,0;1.5547,8.1493,0;-1.0875,6.001,0;-2.719,6.5912,0;-2.7294,11.7079,0;-1.0999,12.3037,0;2.4216,8.6588,0;1.5506,10.1606,0;-1.392,7.7092,0;-1.3986,10.5944,0;.6858,8.6553,0;-2.089,12.4826,0;-2.0759,5.8187,0;2.4196,9.6645,0;.6825,9.661,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.0519,8.6496,0;-1.0552,9.6552,0;-1.1275,3.3488,0;-1.7718,4.1135,0;0,2.0104,0;-.1786,8.1468,0;-2.4323,13.4218,0;3.2838,10.1675,0;-2.4161,4.8783,0;-.1853,10.1581,0;-.2534,7.0348,0;-2.6986,7.9193,0;-2.7045,10.3799,0;-.2623,11.2728,0;1.5558,7.6493,0;-.7642,5.6196,0;-3.2115,6.5049,0;-3.2221,11.7925,0;-.7779,12.6862,0;2.8558,8.411,0;1.5498,10.6606,0;.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;-1.5445,8.7351,0;-1.5474,9.5672,0;-.7451,3.6709,0;-1.5099,3.0266,0;-2.1542,3.7914,0;-1.3894,4.4357,0;-2.9249,13.5079,0;3.2821,10.6675,0;.3221,2.3928,0;

Duplicates DB03742_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03742_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03742_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03742_p7.sdf

Formula	C₂₇H₃₀NO₄S
MW	464.6
InChIKey	TWZNCTCQAGRUGQ-JPXGVBIWNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	63
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	67
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.49
logP	6.0817
PSA	88.66
MR	136.555
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	51.91397
PM7_Total_Energy_ev	-5258.33755
PM7_Electronic_Energy_ev	-47006.68134
PM7_Dipole_Debye	31.14687
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.849
PM7_LUMO_Energy_ev	-3.966
PM7_COSMO_Area_square_ang	471.51
PM7_COSMO_Volue_cubic_ang	555.12
PM7_Electron_Affinity_ev	3.966
PM7_Ionization_Energy_ev	9.849
PM7_Energy_Gap_ev	5.883
PM7_Global_Hardness_ev	2.9415
PM7_Global_Softness_ev	0.3399626041135475
PM7_Chemical_Potential_ev	-6.9075
PM7_Electronigativity_ev	6.9075
PM7_Back_Donation_Energy_ev	-0.735375
PM7_Electrophilicity_ev	8.110412417134116
OPENEYE_Name	(2~{S},3~{R})-3-(4-hydroxyphenyl)-2-[4-(2-piperidin-1-ium-1-ylethoxy)phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol
SMILES	c1cc(ccc1C2C(Sc3cc(ccc3O2)O)c4ccc(cc4)O)OCC[NH+]5CCCCC5
Canonical_SMILES	Oc1ccc(cc1)[C@H]1Sc2cc(O)ccc2O[C@H]1c1ccc(cc1)OCC[NH+]1CCCCC1
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/p+1/fC27H30NO4S/h28H/q+1
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/p+1/t26-,27+/m0/s1
AuxInfo	1/1/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)/F:m/E:m/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s28;/rC:-.7455,6.9463,0;-2.377,7.5365,0;-2.3842,10.7638,0;-.7547,11.3596,0;1.5547,8.1493,0;-1.0875,6.001,0;-2.719,6.5912,0;-2.7294,11.7079,0;-1.0999,12.3037,0;2.4216,8.6588,0;1.5506,10.1606,0;-1.392,7.7092,0;-1.3986,10.5944,0;.6858,8.6553,0;-2.089,12.4826,0;-2.0759,5.8187,0;2.4196,9.6645,0;.6825,9.661,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.0519,8.6496,0;-1.0552,9.6552,0;-1.1275,3.3488,0;-1.7718,4.1135,0;0,2.0104,0;-.1786,8.1468,0;-2.4323,13.4218,0;3.2838,10.1675,0;-2.4161,4.8783,0;-.1853,10.1581,0;-.2534,7.0348,0;-2.6986,7.9193,0;-2.7045,10.3799,0;-.2623,11.2728,0;1.5558,7.6493,0;-.7642,5.6196,0;-3.2115,6.5049,0;-3.2221,11.7925,0;-.7779,12.6862,0;2.8558,8.411,0;1.5498,10.6606,0;.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;-1.5445,8.7351,0;-1.5474,9.5672,0;-.7451,3.6709,0;-1.5099,3.0266,0;-2.1542,3.7914,0;-1.3894,4.4357,0;-2.9249,13.5079,0;3.2821,10.6675,0;.3221,2.3928,0;
Duplicates	DB03742_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03742_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03742_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03742_p7.sdf