CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02615_p7 (2894)

Formula C₂₇H₃₀NO₄S

MW 464.6

InChIKey UZOOIPXOYYJULJ-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 2

Chiral_Centers 3

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 4.53

logP 6.0801

PSA 88.66

MR 136.555

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 54.03205

PM7_Total_Energy_ev -5258.2268

PM7_Electronic_Energy_ev -47494.00134

PM7_Dipole_Debye 30.66124

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.868

PM7_LUMO_Energy_ev -3.892

PM7_COSMO_Area_square_ang 470.79

PM7_COSMO_Volue_cubic_ang 561.58

PM7_Electron_Affinity_ev 3.892

PM7_Ionization_Energy_ev 9.868

PM7_Energy_Gap_ev 5.976

PM7_Global_Hardness_ev 2.988

PM7_Global_Softness_ev 0.33467202141900937

PM7_Chemical_Potential_ev -6.88

PM7_Electronigativity_ev 6.88

PM7_Back_Donation_Energy_ev -0.747

PM7_Electrophilicity_ev 7.920749665327978

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

SMILES c1cc(ccc1C2C(Sc3cc(ccc3O2)O)c4ccc(cc4)O)OCC(C)[NH+]5CCCC5

Canonical_SMILES Oc1ccc(cc1)[C@H]1Sc2cc(O)ccc2O[C@H]1c1ccc(cc1)OC[C@H]([NH+]1CCCC1)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/p+1/fC27H30NO4S/h28H/q+1

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/p+1/t18-,26+,27-/m1/s1

AuxInfo 1/1/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)/F:m/E:m/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s28;/rC:-.4175,6.4493,0;-2.0688,6.9818,0;-2.1892,10.2069,0;-.5816,10.8595,0;1.8391,7.7323,0;-.7261,5.4926,0;-2.3773,6.0251,0;-2.5673,11.1383,0;-.9597,11.7909,0;2.6876,8.2719,0;1.7644,9.7422,0;-1.0904,7.189,0;-1.1983,10.0723,0;.953,8.2075,0;-1.9544,11.935,0;-1.7075,5.2757,0;2.6502,9.2769,0;.9143,9.2124,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-.7835,8.1407,0;-.8221,9.1457,0;.0687,3.5113,0;-1.3437,3.5823,0;-.673,2.8406,0;.5008,1.5426,0;.107,7.669,0;-2.3306,12.8616,0;3.4963,9.81,0;-2.0145,4.3239,0;.0297,9.6788,0;.0712,6.555,0;-2.4036,7.3532,0;-2.4958,9.812,0;-.0864,10.79,0;1.8577,7.2326,0;-.3896,5.1227,0;-2.8665,5.9216,0;-3.0627,11.2056,0;-.6513,12.1845,0;3.1302,8.0395,0;1.746,10.2418,0;.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;-1.2788,8.2089,0;-1.3109,9.0405,0;.4041,3.1405,0;.4395,3.8467,0;-.2667,3.8821,0;-1.7146,3.2469,0;-.9729,3.9176,0;-1.0438,2.5052,0;-2.8258,12.9304,0;3.477,10.3096,0;.835,1.9145,0;

Duplicates DB02615_p7;DB02715_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02615_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02615_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02615_p7.sdf

Formula	C₂₇H₃₀NO₄S
MW	464.6
InChIKey	UZOOIPXOYYJULJ-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	2
Chiral_Centers	3
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	4.53
logP	6.0801
PSA	88.66
MR	136.555
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	54.03205
PM7_Total_Energy_ev	-5258.2268
PM7_Electronic_Energy_ev	-47494.00134
PM7_Dipole_Debye	30.66124
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.868
PM7_LUMO_Energy_ev	-3.892
PM7_COSMO_Area_square_ang	470.79
PM7_COSMO_Volue_cubic_ang	561.58
PM7_Electron_Affinity_ev	3.892
PM7_Ionization_Energy_ev	9.868
PM7_Energy_Gap_ev	5.976
PM7_Global_Hardness_ev	2.988
PM7_Global_Softness_ev	0.33467202141900937
PM7_Chemical_Potential_ev	-6.88
PM7_Electronigativity_ev	6.88
PM7_Back_Donation_Energy_ev	-0.747
PM7_Electrophilicity_ev	7.920749665327978
OPENEYE_Name	(2~{S},3~{R})-3-(4-hydroxyphenyl)-2-[4-[(2~{R})-2-pyrrolidin-1-ium-1-ylpropoxy]phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol
SMILES	c1cc(ccc1C2C(Sc3cc(ccc3O2)O)c4ccc(cc4)O)OCC(C)[NH+]5CCCC5
Canonical_SMILES	Oc1ccc(cc1)[C@H]1Sc2cc(O)ccc2O[C@H]1c1ccc(cc1)OC[C@H]([NH+]1CCCC1)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/p+1/fC27H30NO4S/h28H/q+1
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/p+1/t18-,26+,27-/m1/s1
AuxInfo	1/1/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)/F:m/E:m/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s28;/rC:-.4175,6.4493,0;-2.0688,6.9818,0;-2.1892,10.2069,0;-.5816,10.8595,0;1.8391,7.7323,0;-.7261,5.4926,0;-2.3773,6.0251,0;-2.5673,11.1383,0;-.9597,11.7909,0;2.6876,8.2719,0;1.7644,9.7422,0;-1.0904,7.189,0;-1.1983,10.0723,0;.953,8.2075,0;-1.9544,11.935,0;-1.7075,5.2757,0;2.6502,9.2769,0;.9143,9.2124,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-.7835,8.1407,0;-.8221,9.1457,0;.0687,3.5113,0;-1.3437,3.5823,0;-.673,2.8406,0;.5008,1.5426,0;.107,7.669,0;-2.3306,12.8616,0;3.4963,9.81,0;-2.0145,4.3239,0;.0297,9.6788,0;.0712,6.555,0;-2.4036,7.3532,0;-2.4958,9.812,0;-.0864,10.79,0;1.8577,7.2326,0;-.3896,5.1227,0;-2.8665,5.9216,0;-3.0627,11.2056,0;-.6513,12.1845,0;3.1302,8.0395,0;1.746,10.2418,0;.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;-1.2788,8.2089,0;-1.3109,9.0405,0;.4041,3.1405,0;.4395,3.8467,0;-.2667,3.8821,0;-1.7146,3.2469,0;-.9729,3.9176,0;-1.0438,2.5052,0;-2.8258,12.9304,0;3.477,10.3096,0;.835,1.9145,0;
Duplicates	DB02615_p7;DB02715_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02615_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02615_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02615_p7.sdf