CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07068 (6422)

Formula C₂₁H₃₂N₂O₉S

MW 488.55

InChIKey VHLMZWXTBDMYOE-AWHHBVKZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 33

Number_Rings 1

Number_Bonds 65

Rotat_Bonds 17

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 11

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP 1.71

logP 4.0159

PSA 165.71

MR 120.564

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -396.88683

PM7_Total_Energy_ev -6219.82163

PM7_Electronic_Energy_ev -58691.55282

PM7_Dipole_Debye 9.35447

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.473

PM7_LUMO_Energy_ev -0.405

PM7_COSMO_Area_square_ang 440.32

PM7_COSMO_Volue_cubic_ang 586.34

PM7_Electron_Affinity_ev 0.405

PM7_Ionization_Energy_ev 9.473

PM7_Energy_Gap_ev 9.068

PM7_Global_Hardness_ev 4.534

PM7_Global_Softness_ev 0.22055580061755625

PM7_Chemical_Potential_ev -4.939

PM7_Electronigativity_ev 4.939

PM7_Back_Donation_Energy_ev -1.1335

PM7_Electrophilicity_ev 2.6900883325981475

OPENEYE_Name [4-[4-(~{tert}-butoxycarbonylamino)-2,2-bis(ethoxycarbonyl)butyl]phenyl]sulfamic acid

SMILES c1cc(ccc1CC(C(=O)OCC)(C(=O)OCC)CCNC(=O)OC(C)(C)C)NS(=O)(=O)O

Canonical_SMILES CCOC(=O)C(C(=O)OCC)(Cc1ccc(cc1)NS(=O)(=O)O)CCNC(=O)OC(C)(C)C

InChI 1/C21H32N2O9S/c1-6-30-17(24)21(18(25)31-7-2,12-13-22-19(26)32-20(3,4)5)14-15-8-10-16(11-9-15)23-33(27,28)29/h8-11,23H,6-7,12-14H2,1-5H3,(H,22,26)(H,27,28,29)/f/h22,27H

InChI_3D 1S/C21H32N2O9S/c1-6-30-17(24)21(18(25)31-7-2,12-13-22-19(26)32-20(3,4)5)14-15-8-10-16(11-9-15)23-33(27,28)29/h8-11,23H,6-7,12-14H2,1-5H3,(H,22,26)(H,27,28,29)

AuxInfo 1/1/N:10,11,12,13,14,18,19,1,2,3,4,16,17,15,5,6,7,8,9,21,20,23,22,24,25,26,27,28,29,30,31,32,33/E:(1,2)(3,4,5)(6,7)(8,9)(10,11)(17,18)(24,25)(27,28,29)(30,31)/F:10,11,12,13,14,18,19,1,2,3,4,16,17,15,5,6,7,8,9,21,20,23,22,24,25,26,29,27,28,30,31,32,33/E:(1,2)(3,4,5)(6,7)(8,9)(10,11)(17,18)(24,25)(28,29)(30,31)/CRV:33.6/rA:65nCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;;;;;s5;;s16;s10;s11;s7s8s15s16;s12s13s14;s6;s9s17;d7;d8;d9;;;;s7s18;s8s19;s9s21;s22d27d28s29;s1;s2;s3;s4;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s22;s23;s29;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;1,-2.75,0;-1,-2.75,0;.866,-6.25,0;3.5,-3.616,0;-3.5,-1.884,0;2.5981,-8.25,0;2.2321,-6.884,0;1.2321,-8.616,0;0,-1.75,0;0,-3.75,0;0,-4.75,0;2.5,-3.616,0;-2.5,-1.884,0;0,-2.75,0;1.7321,-7.75,0;0,3.7604,0;0,-5.75,0;1.5,-1.884,0;-1.5,-3.616,0;1.7321,-5.75,0;-1.366,3.3944,0;-.366,5.1264,0;-1.7321,4.7604,0;1.5,-3.616,0;-1.5,-1.884,0;.866,-7.25,0;-.866,4.2604,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.5,-4.116,0;3.5,-3.116,0;4,-3.616,0;-3.5,-1.384,0;-3.5,-2.384,0;-4,-1.884,0;2.3481,-8.683,0;2.8481,-7.817,0;3.0311,-8.5,0;1.799,-6.634,0;2.6651,-7.134,0;2.4821,-6.451,0;1.6651,-8.866,0;.799,-8.366,0;.9821,-9.049,0;-.5,-1.75,0;.5,-1.75,0;.5,-3.75,0;-.5,-3.75,0;-.5,-4.75,0;.5,-4.75,0;2.5,-3.116,0;2.5,-4.116,0;-2.5,-2.384,0;-2.5,-1.384,0;.433,4.0104,0;-.433,-6,0;-2.1651,4.5104,0;

Duplicates DB07068

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07068.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07068.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07068.sdf

Formula	C₂₁H₃₂N₂O₉S
MW	488.55
InChIKey	VHLMZWXTBDMYOE-AWHHBVKZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	33
Number_Rings	1
Number_Bonds	65
Rotat_Bonds	17
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	11
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	1.71
logP	4.0159
PSA	165.71
MR	120.564
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-396.88683
PM7_Total_Energy_ev	-6219.82163
PM7_Electronic_Energy_ev	-58691.55282
PM7_Dipole_Debye	9.35447
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.473
PM7_LUMO_Energy_ev	-0.405
PM7_COSMO_Area_square_ang	440.32
PM7_COSMO_Volue_cubic_ang	586.34
PM7_Electron_Affinity_ev	0.405
PM7_Ionization_Energy_ev	9.473
PM7_Energy_Gap_ev	9.068
PM7_Global_Hardness_ev	4.534
PM7_Global_Softness_ev	0.22055580061755625
PM7_Chemical_Potential_ev	-4.939
PM7_Electronigativity_ev	4.939
PM7_Back_Donation_Energy_ev	-1.1335
PM7_Electrophilicity_ev	2.6900883325981475
OPENEYE_Name	[4-[4-(~{tert}-butoxycarbonylamino)-2,2-bis(ethoxycarbonyl)butyl]phenyl]sulfamic acid
SMILES	c1cc(ccc1CC(C(=O)OCC)(C(=O)OCC)CCNC(=O)OC(C)(C)C)NS(=O)(=O)O
Canonical_SMILES	CCOC(=O)C(C(=O)OCC)(Cc1ccc(cc1)NS(=O)(=O)O)CCNC(=O)OC(C)(C)C
InChI	1/C21H32N2O9S/c1-6-30-17(24)21(18(25)31-7-2,12-13-22-19(26)32-20(3,4)5)14-15-8-10-16(11-9-15)23-33(27,28)29/h8-11,23H,6-7,12-14H2,1-5H3,(H,22,26)(H,27,28,29)/f/h22,27H
InChI_3D	1S/C21H32N2O9S/c1-6-30-17(24)21(18(25)31-7-2,12-13-22-19(26)32-20(3,4)5)14-15-8-10-16(11-9-15)23-33(27,28)29/h8-11,23H,6-7,12-14H2,1-5H3,(H,22,26)(H,27,28,29)
AuxInfo	1/1/N:10,11,12,13,14,18,19,1,2,3,4,16,17,15,5,6,7,8,9,21,20,23,22,24,25,26,27,28,29,30,31,32,33/E:(1,2)(3,4,5)(6,7)(8,9)(10,11)(17,18)(24,25)(27,28,29)(30,31)/F:10,11,12,13,14,18,19,1,2,3,4,16,17,15,5,6,7,8,9,21,20,23,22,24,25,26,29,27,28,30,31,32,33/E:(1,2)(3,4,5)(6,7)(8,9)(10,11)(17,18)(24,25)(28,29)(30,31)/CRV:33.6/rA:65nCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;;;;;s5;;s16;s10;s11;s7s8s15s16;s12s13s14;s6;s9s17;d7;d8;d9;;;;s7s18;s8s19;s9s21;s22d27d28s29;s1;s2;s3;s4;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s22;s23;s29;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;1,-2.75,0;-1,-2.75,0;.866,-6.25,0;3.5,-3.616,0;-3.5,-1.884,0;2.5981,-8.25,0;2.2321,-6.884,0;1.2321,-8.616,0;0,-1.75,0;0,-3.75,0;0,-4.75,0;2.5,-3.616,0;-2.5,-1.884,0;0,-2.75,0;1.7321,-7.75,0;0,3.7604,0;0,-5.75,0;1.5,-1.884,0;-1.5,-3.616,0;1.7321,-5.75,0;-1.366,3.3944,0;-.366,5.1264,0;-1.7321,4.7604,0;1.5,-3.616,0;-1.5,-1.884,0;.866,-7.25,0;-.866,4.2604,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.5,-4.116,0;3.5,-3.116,0;4,-3.616,0;-3.5,-1.384,0;-3.5,-2.384,0;-4,-1.884,0;2.3481,-8.683,0;2.8481,-7.817,0;3.0311,-8.5,0;1.799,-6.634,0;2.6651,-7.134,0;2.4821,-6.451,0;1.6651,-8.866,0;.799,-8.366,0;.9821,-9.049,0;-.5,-1.75,0;.5,-1.75,0;.5,-3.75,0;-.5,-3.75,0;-.5,-4.75,0;.5,-4.75,0;2.5,-3.116,0;2.5,-4.116,0;-2.5,-2.384,0;-2.5,-1.384,0;.433,4.0104,0;-.433,-6,0;-2.1651,4.5104,0;
Duplicates	DB07068
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07068.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07068.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07068.sdf