CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06994_p7 (6334)

Formula C₂₁H₂₆ClFN₃O₃S

MW 454.97

InChIKey XCCSSVMRGIQMGF-RILRXNTQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 56

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 6

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.99

logP 5.1661

PSA 109.08

MR 114.995

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 80.06741

PM7_Total_Energy_ev -5274.84199

PM7_Electronic_Energy_ev -45550.57344

PM7_Dipole_Debye 25.05683

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.145

PM7_LUMO_Energy_ev -4.06

PM7_COSMO_Area_square_ang 420.44

PM7_COSMO_Volue_cubic_ang 522.52

PM7_Electron_Affinity_ev 4.06

PM7_Ionization_Energy_ev 12.145

PM7_Energy_Gap_ev 8.085

PM7_Global_Hardness_ev 4.0425

PM7_Global_Softness_ev 0.24737167594310452

PM7_Chemical_Potential_ev -8.1025

PM7_Electronigativity_ev 8.1025

PM7_Back_Donation_Energy_ev -1.010625

PM7_Electrophilicity_ev 8.120037878787878

OPENEYE_Name [(1~{S},2~{S})-2-[3-(2-chloro-4-methylsulfonyl-phenyl)-1,2,4-oxadiazol-5-yl]-1-[cyclopentylidene(fluoro)methyl]-3-cyclopropyl-propyl]ammonium

SMILES c1cc(cc(c1c2nc(on2)C(CC3CC3)C(C(=C4CCCC4)F)[NH3+])Cl)S(=O)(=O)C

Canonical_SMILES FC(=C1CCCC1)[C@H]([C@@H](c1onc(n1)c1ccc(cc1Cl)S(=O)(=O)C)CC1CC1)[NH3+]

InChI 1/C21H25ClFN3O3S/c1-30(27,28)14-8-9-15(17(22)11-14)20-25-21(29-26-20)16(10-12-6-7-12)19(24)18(23)13-4-2-3-5-13/h8-9,11-12,16,19H,2-7,10,24H2,1H3/p+1/fC21H26ClFN3O3S/h24H/q+1

InChI_3D 1S/C21H25ClFN3O3S/c1-30(27,28)14-8-9-15(17(22)11-14)20-25-21(29-26-20)16(10-12-6-7-12)19(24)18(23)13-4-2-3-5-13/h8-9,11-12,16,19H,2-7,10,24H2,1H3/p+1/t16-,19-/m0/s1

AuxInfo 1/1/N:18,13,14,11,12,15,16,2,1,19,3,17,9,5,4,20,6,10,21,7,8,30,28,24,22,23,25,26,27,29/E:(2,3)(4,5)(6,7)(27,28)/F:m/E:m/CRV:30.6/rA:56cCCCCCCCCCCCCCCCCCCCCCNNN+OOOFSClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;s4;;;d9;s9;s9;s11;s12s13;;s15;s15s16;;s17;s8s19;s10s20;s7d8;d7;s21;;;s8s23;s10;s5s18d25d26;s6;s1;s2;s3;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s20;s21;s24;s24;s24;/rC:.1741,-1.7263,0;.7609,-2.5361,0;2.1689,-1.522,0;.5868,-.8097,0;1.7562,-2.4386,0;1.5863,-.7029,0;;-1.308,.9518,0;.0697,3.5273,0;-1.6419,3.1628,0;.8135,2.8566,0;.4756,4.4428,0;1.6828,3.3598,0;1.47,4.3372,0;-4.1002,-1.217,0;-3.7255,-2.1442,0;-3.1079,-1.3553,0;2.9227,-4.0632,0;-2.5678,.3092,0;-2.2592,1.2604,0;-1.9506,2.2116,0;-1.0015,0,0;.3118,.9518,0;-2.9017,2.5202,0;3.1517,-2.6676,0;1.5271,-3.8341,0;-.5007,1.5426,0;-2.3114,3.9057,0;2.3394,-3.2509,0;1.9968,.2089,0;-.3233,-1.7772,0;.5557,-2.992,0;2.6665,-1.4733,0;1.1077,2.4522,0;.4419,2.522,0;-.0001,4.597,0;.5796,4.9319,0;2.1578,3.5161,0;1.8873,2.9036,0;1.4695,4.8372,0;1.9671,4.3909,0;-4.5892,-1.3212,0;-4.118,-.7173,0;-3.3912,-2.516,0;-4.1496,-2.409,0;-2.6665,-1.5902,0;3.3288,-3.7716,0;2.5165,-4.3548,0;3.2143,-4.4693,0;-3.0434,.4636,0;-2.0922,.1549,0;-2.7348,1.4147,0;-1.475,2.0573,0;-2.7474,2.9958,0;-3.0561,2.0446,0;-3.3773,2.6745,0;

Duplicates DB06994_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06994_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06994_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06994_p7.sdf

Formula	C₂₁H₂₆ClFN₃O₃S
MW	454.97
InChIKey	XCCSSVMRGIQMGF-RILRXNTQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	56
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	6
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.99
logP	5.1661
PSA	109.08
MR	114.995
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	80.06741
PM7_Total_Energy_ev	-5274.84199
PM7_Electronic_Energy_ev	-45550.57344
PM7_Dipole_Debye	25.05683
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.145
PM7_LUMO_Energy_ev	-4.06
PM7_COSMO_Area_square_ang	420.44
PM7_COSMO_Volue_cubic_ang	522.52
PM7_Electron_Affinity_ev	4.06
PM7_Ionization_Energy_ev	12.145
PM7_Energy_Gap_ev	8.085
PM7_Global_Hardness_ev	4.0425
PM7_Global_Softness_ev	0.24737167594310452
PM7_Chemical_Potential_ev	-8.1025
PM7_Electronigativity_ev	8.1025
PM7_Back_Donation_Energy_ev	-1.010625
PM7_Electrophilicity_ev	8.120037878787878
OPENEYE_Name	[(1~{S},2~{S})-2-[3-(2-chloro-4-methylsulfonyl-phenyl)-1,2,4-oxadiazol-5-yl]-1-[cyclopentylidene(fluoro)methyl]-3-cyclopropyl-propyl]ammonium
SMILES	c1cc(cc(c1c2nc(on2)C(CC3CC3)C(C(=C4CCCC4)F)[NH3+])Cl)S(=O)(=O)C
Canonical_SMILES	FC(=C1CCCC1)[C@H]([C@@H](c1onc(n1)c1ccc(cc1Cl)S(=O)(=O)C)CC1CC1)[NH3+]
InChI	1/C21H25ClFN3O3S/c1-30(27,28)14-8-9-15(17(22)11-14)20-25-21(29-26-20)16(10-12-6-7-12)19(24)18(23)13-4-2-3-5-13/h8-9,11-12,16,19H,2-7,10,24H2,1H3/p+1/fC21H26ClFN3O3S/h24H/q+1
InChI_3D	1S/C21H25ClFN3O3S/c1-30(27,28)14-8-9-15(17(22)11-14)20-25-21(29-26-20)16(10-12-6-7-12)19(24)18(23)13-4-2-3-5-13/h8-9,11-12,16,19H,2-7,10,24H2,1H3/p+1/t16-,19-/m0/s1
AuxInfo	1/1/N:18,13,14,11,12,15,16,2,1,19,3,17,9,5,4,20,6,10,21,7,8,30,28,24,22,23,25,26,27,29/E:(2,3)(4,5)(6,7)(27,28)/F:m/E:m/CRV:30.6/rA:56cCCCCCCCCCCCCCCCCCCCCCNNN+OOOFSClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;s4;;;d9;s9;s9;s11;s12s13;;s15;s15s16;;s17;s8s19;s10s20;s7d8;d7;s21;;;s8s23;s10;s5s18d25d26;s6;s1;s2;s3;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s20;s21;s24;s24;s24;/rC:.1741,-1.7263,0;.7609,-2.5361,0;2.1689,-1.522,0;.5868,-.8097,0;1.7562,-2.4386,0;1.5863,-.7029,0;;-1.308,.9518,0;.0697,3.5273,0;-1.6419,3.1628,0;.8135,2.8566,0;.4756,4.4428,0;1.6828,3.3598,0;1.47,4.3372,0;-4.1002,-1.217,0;-3.7255,-2.1442,0;-3.1079,-1.3553,0;2.9227,-4.0632,0;-2.5678,.3092,0;-2.2592,1.2604,0;-1.9506,2.2116,0;-1.0015,0,0;.3118,.9518,0;-2.9017,2.5202,0;3.1517,-2.6676,0;1.5271,-3.8341,0;-.5007,1.5426,0;-2.3114,3.9057,0;2.3394,-3.2509,0;1.9968,.2089,0;-.3233,-1.7772,0;.5557,-2.992,0;2.6665,-1.4733,0;1.1077,2.4522,0;.4419,2.522,0;-.0001,4.597,0;.5796,4.9319,0;2.1578,3.5161,0;1.8873,2.9036,0;1.4695,4.8372,0;1.9671,4.3909,0;-4.5892,-1.3212,0;-4.118,-.7173,0;-3.3912,-2.516,0;-4.1496,-2.409,0;-2.6665,-1.5902,0;3.3288,-3.7716,0;2.5165,-4.3548,0;3.2143,-4.4693,0;-3.0434,.4636,0;-2.0922,.1549,0;-2.7348,1.4147,0;-1.475,2.0573,0;-2.7474,2.9958,0;-3.0561,2.0446,0;-3.3773,2.6745,0;
Duplicates	DB06994_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06994_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06994_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06994_p7.sdf