CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07934 (7438)

Formula C₂₂H₃₆N₅O₄S

MW 466.62

InChIKey KMUXFASJKPVMGU-CZWRPSBNNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 68

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 70

Rotat_Bonds 12

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 9

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.7

logP 2.9256

PSA 130.13

MR 128.9

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -34.15101

PM7_Total_Energy_ev -5472.70503

PM7_Electronic_Energy_ev -53090.86288

PM7_Dipole_Debye 6.63616

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.557

PM7_LUMO_Energy_ev -3.912

PM7_COSMO_Area_square_ang 440.9

PM7_COSMO_Volue_cubic_ang 556.48

PM7_Electron_Affinity_ev 3.912

PM7_Ionization_Energy_ev 11.557

PM7_Energy_Gap_ev 7.645

PM7_Global_Hardness_ev 3.8225

PM7_Global_Softness_ev 0.2616088947024199

PM7_Chemical_Potential_ev -7.7345

PM7_Electronigativity_ev 7.7345

PM7_Back_Donation_Energy_ev -0.955625

PM7_Electrophilicity_ev 7.825047776324395

OPENEYE_Name 2-(cyclohexylsulfonylamino)-~{N}-[(1~{R})-1-(piperidine-1-carbonyl)-3-(pyridin-1-ium-4-ylamino)propyl]acetamide

SMILES c1c[nH+]ccc1NCCC(C(=O)N2CCCCC2)NC(=O)CNS(=O)(=O)C3CCCCC3

Canonical_SMILES O=C(N[C@@H](C(=O)N1CCCCC1)CCNc1cc[nH+]cc1)CNS(=O)(=O)C1CCCCC1

InChI 1/C22H35N5O4S/c28-21(17-25-32(30,31)19-7-3-1-4-8-19)26-20(22(29)27-15-5-2-6-16-27)11-14-24-18-9-12-23-13-10-18/h9-10,12-13,19-20,25H,1-8,11,14-17H2,(H,23,24)(H,26,28)/p+1/fC22H36N5O4S/h23-24,26H/q+1

InChI_3D 1S/C22H35N5O4S/c28-21(17-25-32(30,31)19-7-3-1-4-8-19)26-20(22(29)27-15-5-2-6-16-27)11-14-24-18-9-12-23-13-10-18/h9-10,12-13,19-20,25H,1-8,11,14-17H2,(H,23,24)(H,26,28)/p+1/t20-/m1/s1

AuxInfo 1/1/N:8,11,9,10,12,13,14,15,1,2,20,3,4,21,16,17,19,5,18,22,7,6,23,25,27,26,24,29,28,30,31,32/E:(3,4)(5,6)(7,8)(9,10)(12,13)(15,16)(30,31)/F:m/E:m/CRV:32.6/rA:68cCCCCCCCCCCCCCCCCCCCCCCN+NNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;;;;s8;s8;;s11;s11;s9;s10;s12;s13;s14s15;s7;;s20;s6s20;s3d4;s6s16s17;s5s21;s7s22;s19;d6;d7;;;s18s27d30d31;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s20;s20;s21;s21;s22;s23;s25;s26;s27;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;2.0981,-3.366,0;4.0981,-1.634,0;9.3856,1.3934,0;8.4462,1.7363,0;9.564,.4094,0;3.6033,-5.9731,0;2.6032,-5.976,0;4.1058,-5.1085,0;7.6774,1.0886,0;8.7953,-.2383,0;2.1006,-5.1055,0;3.6032,-4.238,0;7.8481,.0981,0;4.5981,-.7679,0;1.7321,-2,0;.866,-1.5,0;2.5981,-2.5,0;0,2.0104,0;2.5981,-4.2321,0;0,-1,0;3.0981,-1.634,0;5.0981,.0981,0;1.0981,-3.366,0;4.5981,-2.5,0;6.0981,1.0981,0;6.0981,-.9019,0;6.0981,.0981,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;9.8856,1.3948,0;9.4719,1.8859,0;8.6962,2.1693,0;8.0628,2.0573,0;9.8153,-.0229,0;10.0332,.5822,0;4.073,-6.1446,0;3.5169,-6.4656,0;2.691,-6.4682,0;2.1336,-6.1475,0;4.4891,-4.7875,0;4.4882,-5.4306,0;7.4274,1.5216,0;7.2072,.9185,0;8.5478,-.6727,0;9.1796,-.5581,0;1.7183,-5.4276,0;1.7164,-4.7856,0;3.5183,-3.7452,0;4.0734,-4.0679,0;7.7632,-.3947,0;5.0311,-1.0179,0;4.1651,-.5179,0;1.9821,-1.567,0;1.4821,-2.433,0;.616,-1.933,0;1.116,-1.067,0;3.0311,-2.75,0;0,2.5104,0;-.433,-1.25,0;2.8481,-1.201,0;4.8481,.5311,0;

Duplicates DB07934

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07934.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07934.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07934.sdf

Formula	C₂₂H₃₆N₅O₄S
MW	466.62
InChIKey	KMUXFASJKPVMGU-CZWRPSBNNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	68
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	70
Rotat_Bonds	12
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	9
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.7
logP	2.9256
PSA	130.13
MR	128.9
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-34.15101
PM7_Total_Energy_ev	-5472.70503
PM7_Electronic_Energy_ev	-53090.86288
PM7_Dipole_Debye	6.63616
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.557
PM7_LUMO_Energy_ev	-3.912
PM7_COSMO_Area_square_ang	440.9
PM7_COSMO_Volue_cubic_ang	556.48
PM7_Electron_Affinity_ev	3.912
PM7_Ionization_Energy_ev	11.557
PM7_Energy_Gap_ev	7.645
PM7_Global_Hardness_ev	3.8225
PM7_Global_Softness_ev	0.2616088947024199
PM7_Chemical_Potential_ev	-7.7345
PM7_Electronigativity_ev	7.7345
PM7_Back_Donation_Energy_ev	-0.955625
PM7_Electrophilicity_ev	7.825047776324395
OPENEYE_Name	2-(cyclohexylsulfonylamino)-~{N}-[(1~{R})-1-(piperidine-1-carbonyl)-3-(pyridin-1-ium-4-ylamino)propyl]acetamide
SMILES	c1c[nH+]ccc1NCCC(C(=O)N2CCCCC2)NC(=O)CNS(=O)(=O)C3CCCCC3
Canonical_SMILES	O=C(N[C@@H](C(=O)N1CCCCC1)CCNc1cc[nH+]cc1)CNS(=O)(=O)C1CCCCC1
InChI	1/C22H35N5O4S/c28-21(17-25-32(30,31)19-7-3-1-4-8-19)26-20(22(29)27-15-5-2-6-16-27)11-14-24-18-9-12-23-13-10-18/h9-10,12-13,19-20,25H,1-8,11,14-17H2,(H,23,24)(H,26,28)/p+1/fC22H36N5O4S/h23-24,26H/q+1
InChI_3D	1S/C22H35N5O4S/c28-21(17-25-32(30,31)19-7-3-1-4-8-19)26-20(22(29)27-15-5-2-6-16-27)11-14-24-18-9-12-23-13-10-18/h9-10,12-13,19-20,25H,1-8,11,14-17H2,(H,23,24)(H,26,28)/p+1/t20-/m1/s1
AuxInfo	1/1/N:8,11,9,10,12,13,14,15,1,2,20,3,4,21,16,17,19,5,18,22,7,6,23,25,27,26,24,29,28,30,31,32/E:(3,4)(5,6)(7,8)(9,10)(12,13)(15,16)(30,31)/F:m/E:m/CRV:32.6/rA:68cCCCCCCCCCCCCCCCCCCCCCCN+NNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;;;;s8;s8;;s11;s11;s9;s10;s12;s13;s14s15;s7;;s20;s6s20;s3d4;s6s16s17;s5s21;s7s22;s19;d6;d7;;;s18s27d30d31;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s20;s20;s21;s21;s22;s23;s25;s26;s27;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;2.0981,-3.366,0;4.0981,-1.634,0;9.3856,1.3934,0;8.4462,1.7363,0;9.564,.4094,0;3.6033,-5.9731,0;2.6032,-5.976,0;4.1058,-5.1085,0;7.6774,1.0886,0;8.7953,-.2383,0;2.1006,-5.1055,0;3.6032,-4.238,0;7.8481,.0981,0;4.5981,-.7679,0;1.7321,-2,0;.866,-1.5,0;2.5981,-2.5,0;0,2.0104,0;2.5981,-4.2321,0;0,-1,0;3.0981,-1.634,0;5.0981,.0981,0;1.0981,-3.366,0;4.5981,-2.5,0;6.0981,1.0981,0;6.0981,-.9019,0;6.0981,.0981,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;9.8856,1.3948,0;9.4719,1.8859,0;8.6962,2.1693,0;8.0628,2.0573,0;9.8153,-.0229,0;10.0332,.5822,0;4.073,-6.1446,0;3.5169,-6.4656,0;2.691,-6.4682,0;2.1336,-6.1475,0;4.4891,-4.7875,0;4.4882,-5.4306,0;7.4274,1.5216,0;7.2072,.9185,0;8.5478,-.6727,0;9.1796,-.5581,0;1.7183,-5.4276,0;1.7164,-4.7856,0;3.5183,-3.7452,0;4.0734,-4.0679,0;7.7632,-.3947,0;5.0311,-1.0179,0;4.1651,-.5179,0;1.9821,-1.567,0;1.4821,-2.433,0;.616,-1.933,0;1.116,-1.067,0;3.0311,-2.75,0;0,2.5104,0;-.433,-1.25,0;2.8481,-1.201,0;4.8481,.5311,0;
Duplicates	DB07934
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07934.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07934.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07934.sdf