CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100564_s0_p0 (583)

Formula C₂₂H₂₇N₃O₇S

MW 477.53

InChIKey CFEKPCYWRLBSBI-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 62

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 10

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 2.11

logP 3.1863

PSA 133.86

MR 123.658

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -194.60537

PM7_Total_Energy_ev -5866.91851

PM7_Electronic_Energy_ev -54843.15158

PM7_Dipole_Debye 2.87955

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.024

PM7_LUMO_Energy_ev -0.629

PM7_COSMO_Area_square_ang 420.77

PM7_COSMO_Volue_cubic_ang 546

PM7_Electron_Affinity_ev 0.629

PM7_Ionization_Energy_ev 9.024

PM7_Energy_Gap_ev 8.395

PM7_Global_Hardness_ev 4.1975

PM7_Global_Softness_ev 0.23823704586063132

PM7_Chemical_Potential_ev -4.8265

PM7_Electronigativity_ev 4.8265

PM7_Back_Donation_Energy_ev -1.049375

PM7_Electrophilicity_ev 2.774878171530673

OPENEYE_Name methyl (1~{S},2~{R})-1-[[3-(hydroxycarbamoyl)-2-[(4-methoxyphenyl)sulfonyl-methyl-amino]phenyl]methyl]pyrrolidine-2-carboxylate

SMILES c1cc(c(c(c1)CN2CCCC2C(=O)OC)N(C)S(=O)(=O)c3ccc(cc3)OC)C(=O)NO

Canonical_SMILES COC(=O)[C@H]1CCCN1Cc1cccc(c1N(S(=O)(=O)c1ccc(cc1)OC)C)C(=O)NO

InChI 1/C22H27N3O7S/c1-24(33(29,30)17-11-9-16(31-2)10-12-17)20-15(6-4-7-18(20)21(26)23-28)14-25-13-5-8-19(25)22(27)32-3/h4,6-7,9-12,19,28H,5,8,13-14H2,1-3H3,(H,23,26)/f/h23H

InChI_3D 1S/C22H27N3O7S/c1-24(33(29,30)17-11-9-16(31-2)10-12-17)20-15(6-4-7-18(20)21(26)23-28)14-25-13-5-8-19(25)22(27)32-3/h4,6-7,9-12,19,28H,5,8,13-14H2,1-3H3,(H,23,26)/t19-/m1/s1

AuxInfo 1/1/N:19,20,21,1,15,3,2,16,4,5,6,7,17,22,9,11,12,8,18,10,13,14,24,25,23,26,27,30,28,29,31,32,33/E:(9,10)(11,12)(29,30)/F:m/E:m/CRV:33.6/rA:60cCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;d3;d8s9;s4d5;s6d7;s8;;;s15;s15;s14s16;;;;s9;s17s18s22;s13;s10s19;d13;d14;;;s24;s11s20;s14s21;s12s25d28d29;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s24;s30;/rC:1.3664,5.794,0;.5025,6.2977,0;1.3678,4.794,0;-4.4979,6.4299,0;-5.3675,4.9285,0;-3.628,5.926,0;-4.4977,4.4247,0;-.3688,5.7964,0;.4966,4.2926,0;-.3761,4.7913,0;-5.3632,5.9286,0;-3.6235,4.9209,0;-1.2326,6.3002,0;1.8142,1.8173,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-1.8943,2.9184,0;-7.0952,5.931,0;3.3133,.9497,0;.4981,3.2926,0;.5008,1.5426,0;-1.2282,7.3002,0;-1.8929,3.9184,0;-2.1008,5.804,0;1.3151,2.6838,0;-2.257,5.285,0;-3.2595,3.5543,0;-2.0921,7.8039,0;-6.2285,6.4298,0;2.8142,1.8162,0;-2.7582,4.4197,0;1.7997,6.0434,0;.5039,6.7977,0;1.8009,4.544,0;-4.4979,6.9299,0;-5.8012,4.6798,0;-3.1954,6.1767,0;-4.4999,3.9247,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;-1.3943,2.9177,0;-1.895,2.4184,0;-2.3943,2.9191,0;-6.8458,5.4977,0;-7.3446,6.3644,0;-7.5286,5.6816,0;2.88,.7001,0;3.7466,1.1992,0;3.5628,.5164,0;-.0019,3.2918,0;.9981,3.2934,0;-.7941,7.5483,0;-2.0899,8.3039,0;

Duplicates CHEMBL100564_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100564_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100564_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100564_s0_p0.sdf

Formula	C₂₂H₂₇N₃O₇S
MW	477.53
InChIKey	CFEKPCYWRLBSBI-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	62
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	10
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	2.11
logP	3.1863
PSA	133.86
MR	123.658
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-194.60537
PM7_Total_Energy_ev	-5866.91851
PM7_Electronic_Energy_ev	-54843.15158
PM7_Dipole_Debye	2.87955
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.024
PM7_LUMO_Energy_ev	-0.629
PM7_COSMO_Area_square_ang	420.77
PM7_COSMO_Volue_cubic_ang	546
PM7_Electron_Affinity_ev	0.629
PM7_Ionization_Energy_ev	9.024
PM7_Energy_Gap_ev	8.395
PM7_Global_Hardness_ev	4.1975
PM7_Global_Softness_ev	0.23823704586063132
PM7_Chemical_Potential_ev	-4.8265
PM7_Electronigativity_ev	4.8265
PM7_Back_Donation_Energy_ev	-1.049375
PM7_Electrophilicity_ev	2.774878171530673
OPENEYE_Name	methyl (1~{S},2~{R})-1-[[3-(hydroxycarbamoyl)-2-[(4-methoxyphenyl)sulfonyl-methyl-amino]phenyl]methyl]pyrrolidine-2-carboxylate
SMILES	c1cc(c(c(c1)CN2CCCC2C(=O)OC)N(C)S(=O)(=O)c3ccc(cc3)OC)C(=O)NO
Canonical_SMILES	COC(=O)[C@H]1CCCN1Cc1cccc(c1N(S(=O)(=O)c1ccc(cc1)OC)C)C(=O)NO
InChI	1/C22H27N3O7S/c1-24(33(29,30)17-11-9-16(31-2)10-12-17)20-15(6-4-7-18(20)21(26)23-28)14-25-13-5-8-19(25)22(27)32-3/h4,6-7,9-12,19,28H,5,8,13-14H2,1-3H3,(H,23,26)/f/h23H
InChI_3D	1S/C22H27N3O7S/c1-24(33(29,30)17-11-9-16(31-2)10-12-17)20-15(6-4-7-18(20)21(26)23-28)14-25-13-5-8-19(25)22(27)32-3/h4,6-7,9-12,19,28H,5,8,13-14H2,1-3H3,(H,23,26)/t19-/m1/s1
AuxInfo	1/1/N:19,20,21,1,15,3,2,16,4,5,6,7,17,22,9,11,12,8,18,10,13,14,24,25,23,26,27,30,28,29,31,32,33/E:(9,10)(11,12)(29,30)/F:m/E:m/CRV:33.6/rA:60cCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;d3;d8s9;s4d5;s6d7;s8;;;s15;s15;s14s16;;;;s9;s17s18s22;s13;s10s19;d13;d14;;;s24;s11s20;s14s21;s12s25d28d29;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s24;s30;/rC:1.3664,5.794,0;.5025,6.2977,0;1.3678,4.794,0;-4.4979,6.4299,0;-5.3675,4.9285,0;-3.628,5.926,0;-4.4977,4.4247,0;-.3688,5.7964,0;.4966,4.2926,0;-.3761,4.7913,0;-5.3632,5.9286,0;-3.6235,4.9209,0;-1.2326,6.3002,0;1.8142,1.8173,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-1.8943,2.9184,0;-7.0952,5.931,0;3.3133,.9497,0;.4981,3.2926,0;.5008,1.5426,0;-1.2282,7.3002,0;-1.8929,3.9184,0;-2.1008,5.804,0;1.3151,2.6838,0;-2.257,5.285,0;-3.2595,3.5543,0;-2.0921,7.8039,0;-6.2285,6.4298,0;2.8142,1.8162,0;-2.7582,4.4197,0;1.7997,6.0434,0;.5039,6.7977,0;1.8009,4.544,0;-4.4979,6.9299,0;-5.8012,4.6798,0;-3.1954,6.1767,0;-4.4999,3.9247,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;-1.3943,2.9177,0;-1.895,2.4184,0;-2.3943,2.9191,0;-6.8458,5.4977,0;-7.3446,6.3644,0;-7.5286,5.6816,0;2.88,.7001,0;3.7466,1.1992,0;3.5628,.5164,0;-.0019,3.2918,0;.9981,3.2934,0;-.7941,7.5483,0;-2.0899,8.3039,0;
Duplicates	CHEMBL100564_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100564_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100564_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100564_s0_p0.sdf