CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11984 (9709)

Formula C₂₂H₂₆ClN₃O₅S

MW 479.98

InChIKey GEHAEMCVKDPMKO-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 61

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 8

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.21

logP 3.3195

PSA 115.4

MR 132.99

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -175.08711

PM7_Total_Energy_ev -5532.44354

PM7_Electronic_Energy_ev -50453.7721

PM7_Dipole_Debye 7.84527

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.399

PM7_LUMO_Energy_ev -1.717

PM7_COSMO_Area_square_ang 422.49

PM7_COSMO_Volue_cubic_ang 542.01

PM7_Electron_Affinity_ev 1.717

PM7_Ionization_Energy_ev 9.399

PM7_Energy_Gap_ev 7.682

PM7_Global_Hardness_ev 3.841

PM7_Global_Softness_ev 0.26034886748242647

PM7_Chemical_Potential_ev -5.558

PM7_Electronigativity_ev 5.558

PM7_Back_Donation_Energy_ev -0.96025

PM7_Electrophilicity_ev 4.0212658161937

OPENEYE_Name 1-[1-[(2~{S})-3-[(6-chloro-2-naphthyl)sulfonyl]-2-hydroxy-propanoyl]-4-piperidyl]hexahydropyrimidin-2-one

SMILES c1cc(cc2c1cc(cc2)Cl)S(=O)(=O)CC(C(=O)N3CCC(CC3)N4C(=O)NCCC4)O

Canonical_SMILES Clc1ccc2c(c1)ccc(c2)S(=O)(=O)C[C@H](C(=O)N1CC[C@H](CC1)N1CCCNC1=O)O

InChI 1/C22H26ClN3O5S/c23-17-4-2-16-13-19(5-3-15(16)12-17)32(30,31)14-20(27)21(28)25-10-6-18(7-11-25)26-9-1-8-24-22(26)29/h2-5,12-13,18,20,27H,1,6-11,14H2,(H,24,29)/f/h24H

InChI_3D 1S/C22H26ClN3O5S/c23-17-4-2-16-13-19(5-3-15(16)12-17)32(30,31)14-20(27)21(28)25-10-6-18(7-11-25)26-9-1-8-24-22(26)29/h2-5,12-13,18,20,27H,1,6-11,14H2,(H,24,29)/t20-/m1/s1

AuxInfo 1/1/N:13,2,1,4,3,14,15,16,17,18,19,6,5,21,8,7,10,20,9,22,12,11,32,23,25,24,30,27,26,28,29,31/E:(6,7)(10,11)(30,31)/F:m/E:m/CRV:32.6/rA:58cCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s2s5;s1s6d7;s3d5;s4d6;;;;;;s13;s13;s14;s15;s14s15;;s12s21;s11s16;s11s17s20;s12s18s19;d11;d12;;;s22;s9s21d28d29;s10;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s22;s23;s30;/rC:8.9328,4.5105,0;6.6508,5.8727,0;8.5825,3.5679,0;6.9939,6.8172,0;6.9517,4.1631,0;8.6323,6.2176,0;7.2919,5.1052,0;8.2827,5.2777,0;7.5919,3.3942,0;7.9847,6.9896,0;1.7348,1.0051,0;6.215,-.3613,0;;3.8879,-1.6465,0;3.5906,.0628,0;0,1.0051,0;.8674,-.4976,0;4.8782,-1.4743,0;4.581,.235,0;3.2491,-.8771,0;6.9035,1.5165,0;6.5592,.5776,0;.8674,1.5126,0;1.7348,0,0;5.2298,-.5326,0;2.6023,1.5026,0;6.856,-1.1289,0;6.3088,2.7996,0;8.1866,2.1111,0;7.4981,.2333,0;7.2477,2.4553,0;8.3278,7.9289,0;9.4253,4.5969,0;6.1583,5.7863,0;8.9024,3.1837,0;6.6728,7.2005,0;6.4592,4.0766,0;9.125,6.3026,0;-.1701,-.4702,0;-.4925,.0864,0;3.4538,-1.8947,0;4.0574,-2.1169,0;3.5913,.5628,0;3.0983,.1498,0;-.4922,.9173,0;-.1728,1.4743,0;1.1884,-.8809,0;.5464,-.8809,0;4.8761,-1.9743,0;5.3701,-1.5642,0;5.0136,.4857,0;4.4102,.705,0;2.9265,-1.259,0;7.3729,1.3443,0;6.434,1.6886,0;6.0898,.7497,0;.8674,2.0126,0;7.5838,-.2593,0;

Duplicates DB11984

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11984.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11984.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11984.sdf

Formula	C₂₂H₂₆ClN₃O₅S
MW	479.98
InChIKey	GEHAEMCVKDPMKO-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	61
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	8
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.21
logP	3.3195
PSA	115.4
MR	132.99
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-175.08711
PM7_Total_Energy_ev	-5532.44354
PM7_Electronic_Energy_ev	-50453.7721
PM7_Dipole_Debye	7.84527
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.399
PM7_LUMO_Energy_ev	-1.717
PM7_COSMO_Area_square_ang	422.49
PM7_COSMO_Volue_cubic_ang	542.01
PM7_Electron_Affinity_ev	1.717
PM7_Ionization_Energy_ev	9.399
PM7_Energy_Gap_ev	7.682
PM7_Global_Hardness_ev	3.841
PM7_Global_Softness_ev	0.26034886748242647
PM7_Chemical_Potential_ev	-5.558
PM7_Electronigativity_ev	5.558
PM7_Back_Donation_Energy_ev	-0.96025
PM7_Electrophilicity_ev	4.0212658161937
OPENEYE_Name	1-[1-[(2~{S})-3-[(6-chloro-2-naphthyl)sulfonyl]-2-hydroxy-propanoyl]-4-piperidyl]hexahydropyrimidin-2-one
SMILES	c1cc(cc2c1cc(cc2)Cl)S(=O)(=O)CC(C(=O)N3CCC(CC3)N4C(=O)NCCC4)O
Canonical_SMILES	Clc1ccc2c(c1)ccc(c2)S(=O)(=O)C[C@H](C(=O)N1CC[C@H](CC1)N1CCCNC1=O)O
InChI	1/C22H26ClN3O5S/c23-17-4-2-16-13-19(5-3-15(16)12-17)32(30,31)14-20(27)21(28)25-10-6-18(7-11-25)26-9-1-8-24-22(26)29/h2-5,12-13,18,20,27H,1,6-11,14H2,(H,24,29)/f/h24H
InChI_3D	1S/C22H26ClN3O5S/c23-17-4-2-16-13-19(5-3-15(16)12-17)32(30,31)14-20(27)21(28)25-10-6-18(7-11-25)26-9-1-8-24-22(26)29/h2-5,12-13,18,20,27H,1,6-11,14H2,(H,24,29)/t20-/m1/s1
AuxInfo	1/1/N:13,2,1,4,3,14,15,16,17,18,19,6,5,21,8,7,10,20,9,22,12,11,32,23,25,24,30,27,26,28,29,31/E:(6,7)(10,11)(30,31)/F:m/E:m/CRV:32.6/rA:58cCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s2s5;s1s6d7;s3d5;s4d6;;;;;;s13;s13;s14;s15;s14s15;;s12s21;s11s16;s11s17s20;s12s18s19;d11;d12;;;s22;s9s21d28d29;s10;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s22;s23;s30;/rC:8.9328,4.5105,0;6.6508,5.8727,0;8.5825,3.5679,0;6.9939,6.8172,0;6.9517,4.1631,0;8.6323,6.2176,0;7.2919,5.1052,0;8.2827,5.2777,0;7.5919,3.3942,0;7.9847,6.9896,0;1.7348,1.0051,0;6.215,-.3613,0;;3.8879,-1.6465,0;3.5906,.0628,0;0,1.0051,0;.8674,-.4976,0;4.8782,-1.4743,0;4.581,.235,0;3.2491,-.8771,0;6.9035,1.5165,0;6.5592,.5776,0;.8674,1.5126,0;1.7348,0,0;5.2298,-.5326,0;2.6023,1.5026,0;6.856,-1.1289,0;6.3088,2.7996,0;8.1866,2.1111,0;7.4981,.2333,0;7.2477,2.4553,0;8.3278,7.9289,0;9.4253,4.5969,0;6.1583,5.7863,0;8.9024,3.1837,0;6.6728,7.2005,0;6.4592,4.0766,0;9.125,6.3026,0;-.1701,-.4702,0;-.4925,.0864,0;3.4538,-1.8947,0;4.0574,-2.1169,0;3.5913,.5628,0;3.0983,.1498,0;-.4922,.9173,0;-.1728,1.4743,0;1.1884,-.8809,0;.5464,-.8809,0;4.8761,-1.9743,0;5.3701,-1.5642,0;5.0136,.4857,0;4.4102,.705,0;2.9265,-1.259,0;7.3729,1.3443,0;6.434,1.6886,0;6.0898,.7497,0;.8674,2.0126,0;7.5838,-.2593,0;
Duplicates	DB11984
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11984.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11984.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11984.sdf