CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07844 (7336)

Formula C₁₉H₂₂ClN₃O₅S₂

MW 471.97

InChIKey PHLKBODTBJLXRD-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 8

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.32

logP 3.0287

PSA 132.64

MR 121.68

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -154.3478

PM7_Total_Energy_ev -5285.8991

PM7_Electronic_Energy_ev -47522.87375

PM7_Dipole_Debye 8.24814

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.641

PM7_LUMO_Energy_ev -1.075

PM7_COSMO_Area_square_ang 385.83

PM7_COSMO_Volue_cubic_ang 516.18

PM7_Electron_Affinity_ev 1.075

PM7_Ionization_Energy_ev 8.641

PM7_Energy_Gap_ev 7.566

PM7_Global_Hardness_ev 3.783

PM7_Global_Softness_ev 0.26434047052603754

PM7_Chemical_Potential_ev -4.858

PM7_Electronigativity_ev 4.858

PM7_Back_Donation_Energy_ev -0.94575

PM7_Electrophilicity_ev 3.119239228125826

OPENEYE_Name 6-chloro-~{N}-[(3~{S})-1-[(1~{S})-1-methyl-2-morpholino-2-oxo-ethyl]-2-oxo-pyrrolidin-3-yl]benzothiophene-2-sulfonamide

SMILES c1cc(cc2c1cc(s2)S(=O)(=O)NC3C(=O)N(CC3)C(C(=O)N4CCOCC4)C)Cl

Canonical_SMILES Clc1ccc2c(c1)sc(c2)S(=O)(=O)N[C@H]1CCN(C1=O)[C@H](C(=O)N1CCOCC1)C

InChI 1/C19H22ClN3O5S2/c1-12(18(24)22-6-8-28-9-7-22)23-5-4-15(19(23)25)21-30(26,27)17-10-13-2-3-14(20)11-16(13)29-17/h2-3,10-12,15,21H,4-9H2,1H3

InChI_3D 1S/C19H22ClN3O5S2/c1-12(18(24)22-6-8-28-9-7-22)23-5-4-15(19(23)25)21-30(26,27)17-10-13-2-3-14(20)11-16(13)29-17/h2-3,10-12,15,21H,4-9H2,1H3/t12-,15-/m0/s1

AuxInfo 1/0/N:18,1,2,11,12,13,14,15,16,3,4,19,5,7,17,6,8,10,9,30,22,21,20,24,23,25,26,27,28,29/E:(6,7)(8,9)(26,27)/CRV:30.6/rA:52cCCCCCCCCCCCCCCCCCCCNNNOOOOOSSClHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1s3;s4d5;s2d4;d3;;;;s11;;;s13;s14;s9s11;;s10s18;s9s12s19;s10s13s14;s17;d9;d10;;;s15s16;s6s8;s8s22d25d26;s7;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s22;/rC:4.7367,-8.9167,0;5.3206,-9.7293,0;4.7345,-7.0815,0;6.7378,-8.7111,0;5.142,-8.0025,0;6.1438,-7.8996,0;6.3212,-9.6265,0;5.4845,-6.4093,0;2.706,-3.4922,0;.8675,-1.4975,0;4.1853,-2.8376,0;3.5181,-2.0907,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;3.6832,-3.7042,0;1.2335,-2.8635,0;1.7335,-1.9975,0;2.5996,-2.4975,0;.8675,-.4975,0;5.2802,-4.4198,0;1.9621,-4.1605,0;.0015,-1.9975,0;6.3771,-5.3124,0;4.3876,-5.5167,0;.8675,1.5129,0;6.3553,-6.915,0;5.3824,-5.4146,0;6.9047,-10.4386,0;4.2394,-8.968,0;5.1155,-10.1853,0;4.2456,-6.9764,0;7.2352,-8.66,0;4.521,-2.4671,0;4.5891,-3.1324,0;3.2692,-1.657,0;3.9235,-1.7981,0;-.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;3.5272,-4.1792,0;.8005,-2.6135,0;1.6665,-3.1135,0;.9835,-3.2965,0;1.9835,-1.5645,0;5.6854,-4.1269,0;

Duplicates DB07844

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07844.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07844.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07844.sdf

Formula	C₁₉H₂₂ClN₃O₅S₂
MW	471.97
InChIKey	PHLKBODTBJLXRD-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	8
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.32
logP	3.0287
PSA	132.64
MR	121.68
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-154.3478
PM7_Total_Energy_ev	-5285.8991
PM7_Electronic_Energy_ev	-47522.87375
PM7_Dipole_Debye	8.24814
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.641
PM7_LUMO_Energy_ev	-1.075
PM7_COSMO_Area_square_ang	385.83
PM7_COSMO_Volue_cubic_ang	516.18
PM7_Electron_Affinity_ev	1.075
PM7_Ionization_Energy_ev	8.641
PM7_Energy_Gap_ev	7.566
PM7_Global_Hardness_ev	3.783
PM7_Global_Softness_ev	0.26434047052603754
PM7_Chemical_Potential_ev	-4.858
PM7_Electronigativity_ev	4.858
PM7_Back_Donation_Energy_ev	-0.94575
PM7_Electrophilicity_ev	3.119239228125826
OPENEYE_Name	6-chloro-~{N}-[(3~{S})-1-[(1~{S})-1-methyl-2-morpholino-2-oxo-ethyl]-2-oxo-pyrrolidin-3-yl]benzothiophene-2-sulfonamide
SMILES	c1cc(cc2c1cc(s2)S(=O)(=O)NC3C(=O)N(CC3)C(C(=O)N4CCOCC4)C)Cl
Canonical_SMILES	Clc1ccc2c(c1)sc(c2)S(=O)(=O)N[C@H]1CCN(C1=O)[C@H](C(=O)N1CCOCC1)C
InChI	1/C19H22ClN3O5S2/c1-12(18(24)22-6-8-28-9-7-22)23-5-4-15(19(23)25)21-30(26,27)17-10-13-2-3-14(20)11-16(13)29-17/h2-3,10-12,15,21H,4-9H2,1H3
InChI_3D	1S/C19H22ClN3O5S2/c1-12(18(24)22-6-8-28-9-7-22)23-5-4-15(19(23)25)21-30(26,27)17-10-13-2-3-14(20)11-16(13)29-17/h2-3,10-12,15,21H,4-9H2,1H3/t12-,15-/m0/s1
AuxInfo	1/0/N:18,1,2,11,12,13,14,15,16,3,4,19,5,7,17,6,8,10,9,30,22,21,20,24,23,25,26,27,28,29/E:(6,7)(8,9)(26,27)/CRV:30.6/rA:52cCCCCCCCCCCCCCCCCCCCNNNOOOOOSSClHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1s3;s4d5;s2d4;d3;;;;s11;;;s13;s14;s9s11;;s10s18;s9s12s19;s10s13s14;s17;d9;d10;;;s15s16;s6s8;s8s22d25d26;s7;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s22;/rC:4.7367,-8.9167,0;5.3206,-9.7293,0;4.7345,-7.0815,0;6.7378,-8.7111,0;5.142,-8.0025,0;6.1438,-7.8996,0;6.3212,-9.6265,0;5.4845,-6.4093,0;2.706,-3.4922,0;.8675,-1.4975,0;4.1853,-2.8376,0;3.5181,-2.0907,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;3.6832,-3.7042,0;1.2335,-2.8635,0;1.7335,-1.9975,0;2.5996,-2.4975,0;.8675,-.4975,0;5.2802,-4.4198,0;1.9621,-4.1605,0;.0015,-1.9975,0;6.3771,-5.3124,0;4.3876,-5.5167,0;.8675,1.5129,0;6.3553,-6.915,0;5.3824,-5.4146,0;6.9047,-10.4386,0;4.2394,-8.968,0;5.1155,-10.1853,0;4.2456,-6.9764,0;7.2352,-8.66,0;4.521,-2.4671,0;4.5891,-3.1324,0;3.2692,-1.657,0;3.9235,-1.7981,0;-.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;3.5272,-4.1792,0;.8005,-2.6135,0;1.6665,-3.1135,0;.9835,-3.2965,0;1.9835,-1.5645,0;5.6854,-4.1269,0;
Duplicates	DB07844
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07844.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07844.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07844.sdf