CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100564_s0_p7 (584)

Formula C₂₂H₂₈N₃O₇S

MW 478.54

InChIKey CFEKPCYWRLBSBI-FUNBQUCNNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 61

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 63

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 10

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 2.11

logP 3.4005

PSA 135.06

MR 124.62

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -52.71846

PM7_Total_Energy_ev -5874.19236

PM7_Electronic_Energy_ev -54840.18992

PM7_Dipole_Debye 12.79088

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.416

PM7_LUMO_Energy_ev -3.805

PM7_COSMO_Area_square_ang 424.94

PM7_COSMO_Volue_cubic_ang 548.35

PM7_Electron_Affinity_ev 3.805

PM7_Ionization_Energy_ev 11.416

PM7_Energy_Gap_ev 7.611

PM7_Global_Hardness_ev 3.8055

PM7_Global_Softness_ev 0.2627775587964788

PM7_Chemical_Potential_ev -7.6105

PM7_Electronigativity_ev 7.6105

PM7_Back_Donation_Energy_ev -0.951375

PM7_Electrophilicity_ev 7.610000032847195

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

SMILES c1cc(c(c(c1)C[NH+]2CCCC2C(=O)OC)N(C)S(=O)(=O)c3ccc(cc3)OC)C(=O)NO

Canonical_SMILES COC(=O)[C@H]1CCC[N@H+]1Cc1cccc(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)/p+1/fC22H28N3O7S/h23,25H/q+1

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)/p+1/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:61cCCCCCCCCCCCCCCCCCCCCCCN+NNOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s23;/rC:-1.7031,5.2798,0;-2.682,5.0754,0;-1.0324,4.538,0;-6.252,2.5384,0;-5.8926,.8411,0;-5.2686,2.7467,0;-4.9092,1.0493,0;-2.9934,4.1197,0;-1.3437,3.5823,0;-2.3258,3.3682,0;-6.559,1.5867,0;-4.5922,2.0031,0;-3.9723,3.9154,0;1.8142,1.8173,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-1.967,1.6738,0;-8.2059,2.1232,0;1.8161,3.5493,0;-.673,2.8406,0;.5008,1.5426,0;-4.6387,4.6611,0;-2.6356,2.4174,0;-4.2849,2.9655,0;2.8142,1.8162,0;-3.8211,3.1886,0;-3.4068,1.232,0;-5.6176,4.4568,0;-7.5373,1.3795,0;1.3151,2.6838,0;-3.6139,2.2103,0;-1.5482,5.7552,0;-3.0158,5.4478,0;-.5434,4.6423,0;-6.5868,2.9098,0;-6.0482,.3659,0;-5.1151,3.2225,0;-4.576,.6765,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;-1.5952,2.008,0;-2.3389,1.3395,0;-1.6328,1.3019,0;-7.834,2.4575,0;-8.5777,1.7889,0;-8.5401,2.495,0;2.2488,3.2989,0;1.3833,3.7998,0;2.0665,3.9821,0;-.3021,3.1759,0;-1.0438,2.5052,0;-4.4824,5.136,0;-5.9508,4.8296,0;.835,1.9145,0;

Duplicates CHEMBL100564_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100564_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100564_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100564_s0_p7.sdf

Formula	C₂₂H₂₈N₃O₇S
MW	478.54
InChIKey	CFEKPCYWRLBSBI-FUNBQUCNNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	61
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	63
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	10
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	2.11
logP	3.4005
PSA	135.06
MR	124.62
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-52.71846
PM7_Total_Energy_ev	-5874.19236
PM7_Electronic_Energy_ev	-54840.18992
PM7_Dipole_Debye	12.79088
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.416
PM7_LUMO_Energy_ev	-3.805
PM7_COSMO_Area_square_ang	424.94
PM7_COSMO_Volue_cubic_ang	548.35
PM7_Electron_Affinity_ev	3.805
PM7_Ionization_Energy_ev	11.416
PM7_Energy_Gap_ev	7.611
PM7_Global_Hardness_ev	3.8055
PM7_Global_Softness_ev	0.2627775587964788
PM7_Chemical_Potential_ev	-7.6105
PM7_Electronigativity_ev	7.6105
PM7_Back_Donation_Energy_ev	-0.951375
PM7_Electrophilicity_ev	7.610000032847195
OPENEYE_Name	methyl (1~{S},2~{R})-1-[[3-(hydroxycarbamoyl)-2-[(4-methoxyphenyl)sulfonyl-methyl-amino]phenyl]methyl]pyrrolidin-1-ium-2-carboxylate
SMILES	c1cc(c(c(c1)C[NH+]2CCCC2C(=O)OC)N(C)S(=O)(=O)c3ccc(cc3)OC)C(=O)NO
Canonical_SMILES	COC(=O)[C@H]1CCC[N@H+]1Cc1cccc(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)/p+1/fC22H28N3O7S/h23,25H/q+1
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)/p+1/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:61cCCCCCCCCCCCCCCCCCCCCCCN+NNOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s23;/rC:-1.7031,5.2798,0;-2.682,5.0754,0;-1.0324,4.538,0;-6.252,2.5384,0;-5.8926,.8411,0;-5.2686,2.7467,0;-4.9092,1.0493,0;-2.9934,4.1197,0;-1.3437,3.5823,0;-2.3258,3.3682,0;-6.559,1.5867,0;-4.5922,2.0031,0;-3.9723,3.9154,0;1.8142,1.8173,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-1.967,1.6738,0;-8.2059,2.1232,0;1.8161,3.5493,0;-.673,2.8406,0;.5008,1.5426,0;-4.6387,4.6611,0;-2.6356,2.4174,0;-4.2849,2.9655,0;2.8142,1.8162,0;-3.8211,3.1886,0;-3.4068,1.232,0;-5.6176,4.4568,0;-7.5373,1.3795,0;1.3151,2.6838,0;-3.6139,2.2103,0;-1.5482,5.7552,0;-3.0158,5.4478,0;-.5434,4.6423,0;-6.5868,2.9098,0;-6.0482,.3659,0;-5.1151,3.2225,0;-4.576,.6765,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;-1.5952,2.008,0;-2.3389,1.3395,0;-1.6328,1.3019,0;-7.834,2.4575,0;-8.5777,1.7889,0;-8.5401,2.495,0;2.2488,3.2989,0;1.3833,3.7998,0;2.0665,3.9821,0;-.3021,3.1759,0;-1.0438,2.5052,0;-4.4824,5.136,0;-5.9508,4.8296,0;.835,1.9145,0;
Duplicates	CHEMBL100564_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100564_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100564_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100564_s0_p7.sdf