CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16097 (12824)

Formula C₁₉H₃₁NO₆S

MW 401.52

InChIKey FDMUNKXWYMSZIR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 27

Number_Rings 5

Number_Bonds 62

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 8

ONatoms 7

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.25

logP 2.9435

PSA 82.68

MR 103.068

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -204.02578

PM7_Total_Energy_ev -4885.03358

PM7_Electronic_Energy_ev -45345.78719

PM7_Dipole_Debye 8.214

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.553

PM7_LUMO_Energy_ev 0.429

PM7_COSMO_Area_square_ang 362.63

PM7_COSMO_Volue_cubic_ang 463.28

PM7_Electron_Affinity_ev -0.429

PM7_Ionization_Energy_ev 9.553

PM7_Energy_Gap_ev 9.982

PM7_Global_Hardness_ev 4.991

PM7_Global_Softness_ev 0.2003606491685033

PM7_Chemical_Potential_ev -4.562

PM7_Electronigativity_ev 4.562

PM7_Back_Donation_Energy_ev -1.24775

PM7_Electrophilicity_ev 2.0849372871168104

OPENEYE_Name 4-[(1~{R},4~{S},5~{R},8~{S},9~{R},10~{R},12~{R},13~{R})-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.0^{4,13}.0^{8,13}]hexadecan-10-yl]-1,4-thiazinane 1,1-dioxide

SMILES C1CC(C2CCC3(OC4C2(C1C(C(O4)N5CCS(=O)(=O)CC5)C)OO3)C)C

Canonical_SMILES C[C@H]1[C@@H](O[C@H]2[C@@]34[C@H]1CC[C@H]([C@@H]4CC[C@](O2)(OO3)C)C)N1CCS(=O)(=O)CC1

InChI 1/C19H31NO6S/c1-12-4-5-15-13(2)16(20-8-10-27(21,22)11-9-20)23-17-19(15)14(12)6-7-18(3,24-17)25-26-19/h12-17H,4-11H2,1-3H3

InChI_3D 1S/C19H31NO6S/c1-12-4-5-15-13(2)16(20-8-10-27(21,22)11-9-20)23-17-19(15)14(12)6-7-18(3,24-17)25-26-19/h12-17H,4-11H2,1-3H3/t12-,13-,14+,15+,16-,17-,18-,19-/m1/s1

AuxInfo 1/0/N:17,18,19,3,1,2,4,5,6,7,8,11,12,10,9,13,14,16,15,20,21,22,23,24,26,25,27/E:(8,9)(10,11)(21,22)/CRV:27.6/rA:58cCCCCCCCCCCCCCCCCCCCNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;;;s5;s6;s1;s2;s3s10;s9;s12;;s9s10s14;s4;s11;s12;s16;s5s6s13;;;s13s14;s14s16;s15;s16s25;s7s8d21d22;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13;s14;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:.9088,-4.1429,0;-2.0606,-3.7707,0;.266,-4.909,0;-2.6644,-2.9736,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;.5667,-3.2032,0;-1.0609,-3.7956,0;-.7188,-4.7353,0;1.2095,-2.4372,0;.8675,-1.4975,0;-.6162,-2.0494,0;-.4181,-3.0296,0;-2.4176,-2.0045,0;-.7188,-6.4853,0;2.7251,-1.5622,0;-4.1329,-2.3513,0;.8675,-.4975,0;.2232,2.2777,0;1.5118,2.2777,0;.1336,-1.3877,0;-1.5061,-1.5932,0;.5667,-3.2032,0;1.045,-4.0815,0;.8675,1.5129,0;1.2301,-4.526,0;1.3418,-3.8929,0;-2.5163,-3.9763,0;-1.9615,-4.2608,0;.095,-5.3788,0;.699,-5.159,0;-3.1093,-2.7455,0;-2.9857,-3.3566,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;.3957,-2.7334,0;-1.2665,-3.3399,0;-1.2112,-4.8222,0;1.5309,-2.8202,0;1.3599,-1.4107,0;-1.0148,-2.3513,0;-1.2188,-6.4853,0;-.2188,-6.4853,0;-.7188,-6.9853,0;2.9751,-1.9952,0;2.4751,-1.1292,0;3.1581,-1.3122,0;-4.232,-1.8612,0;-4.0338,-2.8413,0;-4.623,-2.4503,0;

Duplicates DB16097

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16097.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16097.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16097.sdf

Formula	C₁₉H₃₁NO₆S
MW	401.52
InChIKey	FDMUNKXWYMSZIR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	27
Number_Rings	5
Number_Bonds	62
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	8
ONatoms	7
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.25
logP	2.9435
PSA	82.68
MR	103.068
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-204.02578
PM7_Total_Energy_ev	-4885.03358
PM7_Electronic_Energy_ev	-45345.78719
PM7_Dipole_Debye	8.214
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.553
PM7_LUMO_Energy_ev	0.429
PM7_COSMO_Area_square_ang	362.63
PM7_COSMO_Volue_cubic_ang	463.28
PM7_Electron_Affinity_ev	-0.429
PM7_Ionization_Energy_ev	9.553
PM7_Energy_Gap_ev	9.982
PM7_Global_Hardness_ev	4.991
PM7_Global_Softness_ev	0.2003606491685033
PM7_Chemical_Potential_ev	-4.562
PM7_Electronigativity_ev	4.562
PM7_Back_Donation_Energy_ev	-1.24775
PM7_Electrophilicity_ev	2.0849372871168104
OPENEYE_Name	4-[(1~{R},4~{S},5~{R},8~{S},9~{R},10~{R},12~{R},13~{R})-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.0^{4,13}.0^{8,13}]hexadecan-10-yl]-1,4-thiazinane 1,1-dioxide
SMILES	C1CC(C2CCC3(OC4C2(C1C(C(O4)N5CCS(=O)(=O)CC5)C)OO3)C)C
Canonical_SMILES	C[C@H]1[C@@H](O[C@H]2[C@@]34[C@H]1CC[C@H]([C@@H]4CC[C@](O2)(OO3)C)C)N1CCS(=O)(=O)CC1
InChI	1/C19H31NO6S/c1-12-4-5-15-13(2)16(20-8-10-27(21,22)11-9-20)23-17-19(15)14(12)6-7-18(3,24-17)25-26-19/h12-17H,4-11H2,1-3H3
InChI_3D	1S/C19H31NO6S/c1-12-4-5-15-13(2)16(20-8-10-27(21,22)11-9-20)23-17-19(15)14(12)6-7-18(3,24-17)25-26-19/h12-17H,4-11H2,1-3H3/t12-,13-,14+,15+,16-,17-,18-,19-/m1/s1
AuxInfo	1/0/N:17,18,19,3,1,2,4,5,6,7,8,11,12,10,9,13,14,16,15,20,21,22,23,24,26,25,27/E:(8,9)(10,11)(21,22)/CRV:27.6/rA:58cCCCCCCCCCCCCCCCCCCCNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;;;s5;s6;s1;s2;s3s10;s9;s12;;s9s10s14;s4;s11;s12;s16;s5s6s13;;;s13s14;s14s16;s15;s16s25;s7s8d21d22;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13;s14;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:.9088,-4.1429,0;-2.0606,-3.7707,0;.266,-4.909,0;-2.6644,-2.9736,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;.5667,-3.2032,0;-1.0609,-3.7956,0;-.7188,-4.7353,0;1.2095,-2.4372,0;.8675,-1.4975,0;-.6162,-2.0494,0;-.4181,-3.0296,0;-2.4176,-2.0045,0;-.7188,-6.4853,0;2.7251,-1.5622,0;-4.1329,-2.3513,0;.8675,-.4975,0;.2232,2.2777,0;1.5118,2.2777,0;.1336,-1.3877,0;-1.5061,-1.5932,0;.5667,-3.2032,0;1.045,-4.0815,0;.8675,1.5129,0;1.2301,-4.526,0;1.3418,-3.8929,0;-2.5163,-3.9763,0;-1.9615,-4.2608,0;.095,-5.3788,0;.699,-5.159,0;-3.1093,-2.7455,0;-2.9857,-3.3566,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;.3957,-2.7334,0;-1.2665,-3.3399,0;-1.2112,-4.8222,0;1.5309,-2.8202,0;1.3599,-1.4107,0;-1.0148,-2.3513,0;-1.2188,-6.4853,0;-.2188,-6.4853,0;-.7188,-6.9853,0;2.9751,-1.9952,0;2.4751,-1.1292,0;3.1581,-1.3122,0;-4.232,-1.8612,0;-4.0338,-2.8413,0;-4.623,-2.4503,0;
Duplicates	DB16097
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16097.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16097.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16097.sdf