CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08416 (8017)

Formula C₁₉H₂₈N₂O₇S₂

MW 460.56

InChIKey AQSNIXKAKUZPSI-WAVZXACUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 61

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 9

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.64

logP 5.2845

PSA 164.77

MR 110.447

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -263.70704

PM7_Total_Energy_ev -5504.76036

PM7_Electronic_Energy_ev -47591.99551

PM7_Dipole_Debye 3.33665

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.894

PM7_LUMO_Energy_ev -0.322

PM7_COSMO_Area_square_ang 416.77

PM7_COSMO_Volue_cubic_ang 507.45

PM7_Electron_Affinity_ev 0.322

PM7_Ionization_Energy_ev 8.894

PM7_Energy_Gap_ev 8.572

PM7_Global_Hardness_ev 4.286

PM7_Global_Softness_ev 0.2333177788147457

PM7_Chemical_Potential_ev -4.608

PM7_Electronigativity_ev 4.608

PM7_Back_Donation_Energy_ev -1.0715

PM7_Electrophilicity_ev 2.477095660289314

OPENEYE_Name [(8~{R},9~{S},13~{S},14~{S},17~{S})-2-methoxy-13-methyl-3-sulfamoyloxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] sulfamate

SMILES c1c2c(cc(c1OS(=O)(=O)N)OC)C3CCC4(C(C3CC2)CCC4OS(=O)(=O)N)C

Canonical_SMILES COc1cc2c(cc1OS(=O)(=O)N)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2OS(=O)(=O)N)C

InChI 1/C19H28N2O7S2/c1-19-8-7-12-13(15(19)5-6-18(19)28-30(21,24)25)4-3-11-9-17(27-29(20,22)23)16(26-2)10-14(11)12/h9-10,12-13,15,18H,3-8H2,1-2H3,(H2,20,22,23)(H2,21,24,25)/f/h20-21H2

InChI_3D 1S/C19H28N2O7S2/c1-19-8-7-12-13(15(19)5-6-18(19)28-30(21,24)25)4-3-11-9-17(27-29(20,22)23)16(26-2)10-14(11)12/h9-10,12-13,15,18H,3-8H2,1-2H3,(H2,20,22,23)(H2,21,24,25)/t12-,13+,15-,18-,19-/m0/s1

AuxInfo 1/1/N:18,19,7,8,10,11,9,12,1,2,3,13,14,4,15,5,6,16,17,20,21,22,23,24,25,26,27,28,29,30/E:(22,23)(24,25)/F:m/E:m/CRV:29.6,30.6/rA:58cCCCCCCCCCCCCCCCCCCCNNOOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s2;s1d5;s3;s7;;;s10;s9;s4s9;s8s13;s10s14;s11;s12s15s16;s17;;;;;;;;s5s19;s6;s16;s20d22d23s27;s21d24d25s28;s1;s2;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;/rC:.8679,-.4977,0;.8679,1.5135,0;1.7371,0,0;1.7358,1.0056,0;0,1.0056,0;;2.6037,-.4989,0;3.4748,.0023,0;2.5967,2.5196,0;6.0915,1.5061,0;6.0928,2.5162,0;3.4743,3.0237,0;2.6012,1.5123,0;3.4759,1.0071,0;4.3477,1.5084,0;5.2187,3.0279,0;4.349,2.5184,0;5.2163,2.0206,0;-.8704,2.5031,0;-1.5113,-2.8772,0;7.6346,5.896,0;-2.5128,-1.8787,0;-.5128,-1.8758,0;6.2255,5.7754,0;7.7552,4.4869,0;-.8675,1.5031,0;-1.5143,-.8772,0;6.3461,4.3663,0;-1.5128,-1.8772,0;6.9904,5.1312,0;.8677,-.9977,0;.8679,2.0135,0;2.9249,-.8821,0;2.2824,-.882,0;3.9673,.0885,0;3.6452,-.4678,0;2.1045,2.4317,0;2.4257,2.9894,0;6.5915,1.5055,0;6.0908,1.0061,0;6.2659,2.9853,0;6.585,2.428,0;3.1535,3.4072,0;3.796,3.4064,0;2.6027,1.0123,0;3.4764,1.5071,0;4.4764,1.0252,0;4.8965,3.4102,0;4.9674,1.5869,0;5.4652,2.4542,0;5.6499,1.7717,0;-1.3704,2.5016,0;-.3704,2.5045,0;-.8719,3.003,0;-1.078,-3.1266,0;-1.944,-3.1278,0;8.1268,5.8082,0;7.4645,6.3662,0;

Duplicates DB08416

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08416.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08416.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08416.sdf

Formula	C₁₉H₂₈N₂O₇S₂
MW	460.56
InChIKey	AQSNIXKAKUZPSI-WAVZXACUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	61
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	9
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.64
logP	5.2845
PSA	164.77
MR	110.447
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-263.70704
PM7_Total_Energy_ev	-5504.76036
PM7_Electronic_Energy_ev	-47591.99551
PM7_Dipole_Debye	3.33665
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.894
PM7_LUMO_Energy_ev	-0.322
PM7_COSMO_Area_square_ang	416.77
PM7_COSMO_Volue_cubic_ang	507.45
PM7_Electron_Affinity_ev	0.322
PM7_Ionization_Energy_ev	8.894
PM7_Energy_Gap_ev	8.572
PM7_Global_Hardness_ev	4.286
PM7_Global_Softness_ev	0.2333177788147457
PM7_Chemical_Potential_ev	-4.608
PM7_Electronigativity_ev	4.608
PM7_Back_Donation_Energy_ev	-1.0715
PM7_Electrophilicity_ev	2.477095660289314
OPENEYE_Name	[(8~{R},9~{S},13~{S},14~{S},17~{S})-2-methoxy-13-methyl-3-sulfamoyloxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] sulfamate
SMILES	c1c2c(cc(c1OS(=O)(=O)N)OC)C3CCC4(C(C3CC2)CCC4OS(=O)(=O)N)C
Canonical_SMILES	COc1cc2c(cc1OS(=O)(=O)N)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2OS(=O)(=O)N)C
InChI	1/C19H28N2O7S2/c1-19-8-7-12-13(15(19)5-6-18(19)28-30(21,24)25)4-3-11-9-17(27-29(20,22)23)16(26-2)10-14(11)12/h9-10,12-13,15,18H,3-8H2,1-2H3,(H2,20,22,23)(H2,21,24,25)/f/h20-21H2
InChI_3D	1S/C19H28N2O7S2/c1-19-8-7-12-13(15(19)5-6-18(19)28-30(21,24)25)4-3-11-9-17(27-29(20,22)23)16(26-2)10-14(11)12/h9-10,12-13,15,18H,3-8H2,1-2H3,(H2,20,22,23)(H2,21,24,25)/t12-,13+,15-,18-,19-/m0/s1
AuxInfo	1/1/N:18,19,7,8,10,11,9,12,1,2,3,13,14,4,15,5,6,16,17,20,21,22,23,24,25,26,27,28,29,30/E:(22,23)(24,25)/F:m/E:m/CRV:29.6,30.6/rA:58cCCCCCCCCCCCCCCCCCCCNNOOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s2;s1d5;s3;s7;;;s10;s9;s4s9;s8s13;s10s14;s11;s12s15s16;s17;;;;;;;;s5s19;s6;s16;s20d22d23s27;s21d24d25s28;s1;s2;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;/rC:.8679,-.4977,0;.8679,1.5135,0;1.7371,0,0;1.7358,1.0056,0;0,1.0056,0;;2.6037,-.4989,0;3.4748,.0023,0;2.5967,2.5196,0;6.0915,1.5061,0;6.0928,2.5162,0;3.4743,3.0237,0;2.6012,1.5123,0;3.4759,1.0071,0;4.3477,1.5084,0;5.2187,3.0279,0;4.349,2.5184,0;5.2163,2.0206,0;-.8704,2.5031,0;-1.5113,-2.8772,0;7.6346,5.896,0;-2.5128,-1.8787,0;-.5128,-1.8758,0;6.2255,5.7754,0;7.7552,4.4869,0;-.8675,1.5031,0;-1.5143,-.8772,0;6.3461,4.3663,0;-1.5128,-1.8772,0;6.9904,5.1312,0;.8677,-.9977,0;.8679,2.0135,0;2.9249,-.8821,0;2.2824,-.882,0;3.9673,.0885,0;3.6452,-.4678,0;2.1045,2.4317,0;2.4257,2.9894,0;6.5915,1.5055,0;6.0908,1.0061,0;6.2659,2.9853,0;6.585,2.428,0;3.1535,3.4072,0;3.796,3.4064,0;2.6027,1.0123,0;3.4764,1.5071,0;4.4764,1.0252,0;4.8965,3.4102,0;4.9674,1.5869,0;5.4652,2.4542,0;5.6499,1.7717,0;-1.3704,2.5016,0;-.3704,2.5045,0;-.8719,3.003,0;-1.078,-3.1266,0;-1.944,-3.1278,0;8.1268,5.8082,0;7.4645,6.3662,0;
Duplicates	DB08416
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08416.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08416.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08416.sdf