CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07847 (7339)

Formula C₂₁H₂₄ClN₃O₅S

MW 465.95

InChIKey ICLOZQFWTRAYPX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 58

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 1.02

logP 2.9672

PSA 104.4

MR 123.803

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -159.29031

PM7_Total_Energy_ev -5381.91564

PM7_Electronic_Energy_ev -49206.70787

PM7_Dipole_Debye 8.12061

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.031

PM7_LUMO_Energy_ev -1.135

PM7_COSMO_Area_square_ang 398.17

PM7_COSMO_Volue_cubic_ang 525.64

PM7_Electron_Affinity_ev 1.135

PM7_Ionization_Energy_ev 9.031

PM7_Energy_Gap_ev 7.896

PM7_Global_Hardness_ev 3.948

PM7_Global_Softness_ev 0.25329280648429586

PM7_Chemical_Potential_ev -5.083

PM7_Electronigativity_ev 5.083

PM7_Back_Donation_Energy_ev -0.987

PM7_Electrophilicity_ev 3.272149062816616

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

SMILES c1cc(cc2c1cc(cc2)Cl)S(=O)(=O)NC3C(=O)N(CC3)C(C(=O)N4CCOCC4)C

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

InChI 1/C21H24ClN3O5S/c1-14(20(26)24-8-10-30-11-9-24)25-7-6-19(21(25)27)23-31(28,29)18-5-3-15-12-17(22)4-2-16(15)13-18/h2-5,12-14,19,23H,6-11H2,1H3

InChI_3D 1S/C21H24ClN3O5S/c1-14(20(26)24-8-10-30-11-9-24)25-7-6-19(21(25)27)23-31(28,29)18-5-3-15-12-17(22)4-2-16(15)13-18/h2-5,12-14,19,23H,6-11H2,1H3/t14-,19-/m0/s1

AuxInfo 1/0/N:20,2,1,4,3,13,14,15,16,17,18,6,5,21,8,7,10,9,19,12,11,31,24,23,22,26,25,27,28,29,30/E:(8,9)(10,11)(28,29)/CRV:31.6/rA:55cCCCCCCCCCCCCCCCCCCCCCNNNOOOOOSClHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s2s5;s1s6d7;s3d5;s4d6;;;;s13;;;s15;s16;s11s13;;s12s20;s11s14s21;s12s15s16;s19;d11;d12;;;s17s18;s9s24d27d28;s10;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s24;/rC:4.7686,-8.0004,0;7.4168,-8.2245,0;4.6703,-6.9997,0;7.5224,-9.2238,0;6.397,-6.8198,0;5.787,-9.403,0;6.5042,-7.8157,0;5.6892,-8.405,0;5.4845,-6.4093,0;6.7074,-9.8131,0;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;5.3824,-5.4146,0;6.8107,-10.8077,0;4.3638,-8.2939,0;7.8216,-7.931,0;4.2143,-6.7945,0;7.979,-9.4276,0;6.8017,-6.5261,0;5.3814,-9.6954,0;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 DB07847

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07847.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07847.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07847.sdf

Formula	C₂₁H₂₄ClN₃O₅S
MW	465.95
InChIKey	ICLOZQFWTRAYPX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	58
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	1.02
logP	2.9672
PSA	104.4
MR	123.803
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-159.29031
PM7_Total_Energy_ev	-5381.91564
PM7_Electronic_Energy_ev	-49206.70787
PM7_Dipole_Debye	8.12061
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.031
PM7_LUMO_Energy_ev	-1.135
PM7_COSMO_Area_square_ang	398.17
PM7_COSMO_Volue_cubic_ang	525.64
PM7_Electron_Affinity_ev	1.135
PM7_Ionization_Energy_ev	9.031
PM7_Energy_Gap_ev	7.896
PM7_Global_Hardness_ev	3.948
PM7_Global_Softness_ev	0.25329280648429586
PM7_Chemical_Potential_ev	-5.083
PM7_Electronigativity_ev	5.083
PM7_Back_Donation_Energy_ev	-0.987
PM7_Electrophilicity_ev	3.272149062816616
OPENEYE_Name	6-chloro-~{N}-[(3~{S})-1-[(1~{S})-1-methyl-2-morpholino-2-oxo-ethyl]-2-oxo-pyrrolidin-3-yl]naphthalene-2-sulfonamide
SMILES	c1cc(cc2c1cc(cc2)Cl)S(=O)(=O)NC3C(=O)N(CC3)C(C(=O)N4CCOCC4)C
Canonical_SMILES	Clc1ccc2c(c1)ccc(c2)S(=O)(=O)N[C@H]1CCN(C1=O)[C@H](C(=O)N1CCOCC1)C
InChI	1/C21H24ClN3O5S/c1-14(20(26)24-8-10-30-11-9-24)25-7-6-19(21(25)27)23-31(28,29)18-5-3-15-12-17(22)4-2-16(15)13-18/h2-5,12-14,19,23H,6-11H2,1H3
InChI_3D	1S/C21H24ClN3O5S/c1-14(20(26)24-8-10-30-11-9-24)25-7-6-19(21(25)27)23-31(28,29)18-5-3-15-12-17(22)4-2-16(15)13-18/h2-5,12-14,19,23H,6-11H2,1H3/t14-,19-/m0/s1
AuxInfo	1/0/N:20,2,1,4,3,13,14,15,16,17,18,6,5,21,8,7,10,9,19,12,11,31,24,23,22,26,25,27,28,29,30/E:(8,9)(10,11)(28,29)/CRV:31.6/rA:55cCCCCCCCCCCCCCCCCCCCCCNNNOOOOOSClHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s2s5;s1s6d7;s3d5;s4d6;;;;s13;;;s15;s16;s11s13;;s12s20;s11s14s21;s12s15s16;s19;d11;d12;;;s17s18;s9s24d27d28;s10;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s24;/rC:4.7686,-8.0004,0;7.4168,-8.2245,0;4.6703,-6.9997,0;7.5224,-9.2238,0;6.397,-6.8198,0;5.787,-9.403,0;6.5042,-7.8157,0;5.6892,-8.405,0;5.4845,-6.4093,0;6.7074,-9.8131,0;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;5.3824,-5.4146,0;6.8107,-10.8077,0;4.3638,-8.2939,0;7.8216,-7.931,0;4.2143,-6.7945,0;7.979,-9.4276,0;6.8017,-6.5261,0;5.3814,-9.6954,0;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	DB07847
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07847.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07847.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07847.sdf