CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190184 (2532357)

Formula C₂₂H₂₄N₂O₆S

MW 444.5

InChIKey MMYMUXDNQPGHRR-HPRFPMAVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 57

Rotat_Bonds 10

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 8

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.05

logP 4.8704

PSA 123.08

MR 115.909

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -208.91865

PM7_Total_Energy_ev -5347.59491

PM7_Electronic_Energy_ev -48863.87101

PM7_Dipole_Debye 7.01753

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.631

PM7_LUMO_Energy_ev -0.63

PM7_COSMO_Area_square_ang 386.54

PM7_COSMO_Volue_cubic_ang 516.16

PM7_Electron_Affinity_ev 0.63

PM7_Ionization_Energy_ev 8.631

PM7_Energy_Gap_ev 8.001

PM7_Global_Hardness_ev 4.0005

PM7_Global_Softness_ev 0.2499687539057618

PM7_Chemical_Potential_ev -4.6305

PM7_Electronigativity_ev 4.6305

PM7_Back_Donation_Energy_ev -1.000125

PM7_Electrophilicity_ev 2.6798562992125983

OPENEYE_Name (2~{S})-3-[1-(benzenesulfonyl)indol-3-yl]-2-(~{tert}-butoxycarbonylamino)propanoic acid

SMILES c1ccc(cc1)S(=O)(=O)n2cc(c3c2cccc3)CC(C(=O)O)NC(=O)OC(C)(C)C

Canonical_SMILES O=C(OC(C)(C)C)N[C@H](C(=O)O)Cc1cn(c2c1cccc2)S(=O)(=O)c1ccccc1

InChI 1/C22H24N2O6S/c1-22(2,3)30-21(27)23-18(20(25)26)13-15-14-24(19-12-8-7-11-17(15)19)31(28,29)16-9-5-4-6-10-16/h4-12,14,18H,13H2,1-3H3,(H,23,27)(H,25,26)/f/h23,25H

InChI_3D 1S/C22H24N2O6S/c1-22(2,3)30-21(27)23-18(20(25)26)13-15-14-24(19-12-8-7-11-17(15)19)31(28,29)16-9-5-4-6-10-16/h4-12,14,18H,13H2,1-3H3,(H,23,27)(H,25,26)/t18-/m0/s1

AuxInfo 1/1/N:17,18,19,1,4,5,2,3,8,9,6,7,20,10,12,14,11,21,13,15,16,22,24,23,25,29,26,27,28,30,31/E:(1,2,3)(5,6)(9,10)(25,26)(28,29)/F:17,18,19,1,4,5,2,3,8,9,6,7,20,10,12,14,11,21,13,15,16,22,24,23,29,25,26,27,28,30,31/E:(1,2,3)(5,6)(9,10)(28,29)/CRV:31.6/rA:55cCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;;d6;d10s11;d7s11;d8s9;;;;;;s12;s15s20;s17s18s19;s10s13;s16s21;d15;d16;;;s15;s16s22;s14s23d27d28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s24;s29;/rC:3.933,5.131,0;;0,1.0058,0;4.6044,4.3898,0;2.9543,4.9259,0;.868,-.4978,0;.868,1.5138,0;4.2937,3.4338,0;2.6436,3.9699,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;3.3118,3.219,0;2.3607,-2.5236,0;4.5988,-3.3737,0;3.5695,-5.811,0;3.4955,-4.3987,0;4.9818,-5.737,0;3.0028,-1.2636,0;3.3117,-2.2146,0;4.2387,-5.0679,0;2.6938,1.3169,0;3.6207,-3.1657,0;2.1527,-3.5018,0;5.268,-2.6306,0;3.9539,1.959,0;2.0517,2.577,0;1.6176,-1.8544,0;4.9078,-4.3247,0;3.0028,2.268,0;4.0875,5.6066,0;-.4327,-.2506,0;-.4337,1.2545,0;5.0933,4.4945,0;2.6202,5.298,0;.8677,-.9978,0;.868,2.0138,0;4.6294,3.0632,0;2.1543,3.8674,0;3.7858,.5023,0;3.1979,-5.4764,0;3.941,-6.1456,0;3.2349,-6.1825,0;3.161,-4.7702,0;3.8301,-4.0271,0;3.124,-4.0641,0;4.6472,-6.1086,0;5.3163,-5.3655,0;5.3533,-6.0716,0;2.5272,-1.4181,0;3.4783,-1.1091,0;3.7873,-2.0602,0;3.2861,-3.5373,0;1.142,-2.0089,0;

Duplicates CHEMBL5190184;CHEMBL5195702

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190184.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190184.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190184.sdf

Formula	C₂₂H₂₄N₂O₆S
MW	444.5
InChIKey	MMYMUXDNQPGHRR-HPRFPMAVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	57
Rotat_Bonds	10
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	8
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.05
logP	4.8704
PSA	123.08
MR	115.909
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-208.91865
PM7_Total_Energy_ev	-5347.59491
PM7_Electronic_Energy_ev	-48863.87101
PM7_Dipole_Debye	7.01753
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.631
PM7_LUMO_Energy_ev	-0.63
PM7_COSMO_Area_square_ang	386.54
PM7_COSMO_Volue_cubic_ang	516.16
PM7_Electron_Affinity_ev	0.63
PM7_Ionization_Energy_ev	8.631
PM7_Energy_Gap_ev	8.001
PM7_Global_Hardness_ev	4.0005
PM7_Global_Softness_ev	0.2499687539057618
PM7_Chemical_Potential_ev	-4.6305
PM7_Electronigativity_ev	4.6305
PM7_Back_Donation_Energy_ev	-1.000125
PM7_Electrophilicity_ev	2.6798562992125983
OPENEYE_Name	(2~{S})-3-[1-(benzenesulfonyl)indol-3-yl]-2-(~{tert}-butoxycarbonylamino)propanoic acid
SMILES	c1ccc(cc1)S(=O)(=O)n2cc(c3c2cccc3)CC(C(=O)O)NC(=O)OC(C)(C)C
Canonical_SMILES	O=C(OC(C)(C)C)N[C@H](C(=O)O)Cc1cn(c2c1cccc2)S(=O)(=O)c1ccccc1
InChI	1/C22H24N2O6S/c1-22(2,3)30-21(27)23-18(20(25)26)13-15-14-24(19-12-8-7-11-17(15)19)31(28,29)16-9-5-4-6-10-16/h4-12,14,18H,13H2,1-3H3,(H,23,27)(H,25,26)/f/h23,25H
InChI_3D	1S/C22H24N2O6S/c1-22(2,3)30-21(27)23-18(20(25)26)13-15-14-24(19-12-8-7-11-17(15)19)31(28,29)16-9-5-4-6-10-16/h4-12,14,18H,13H2,1-3H3,(H,23,27)(H,25,26)/t18-/m0/s1
AuxInfo	1/1/N:17,18,19,1,4,5,2,3,8,9,6,7,20,10,12,14,11,21,13,15,16,22,24,23,25,29,26,27,28,30,31/E:(1,2,3)(5,6)(9,10)(25,26)(28,29)/F:17,18,19,1,4,5,2,3,8,9,6,7,20,10,12,14,11,21,13,15,16,22,24,23,29,25,26,27,28,30,31/E:(1,2,3)(5,6)(9,10)(28,29)/CRV:31.6/rA:55cCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;;d6;d10s11;d7s11;d8s9;;;;;;s12;s15s20;s17s18s19;s10s13;s16s21;d15;d16;;;s15;s16s22;s14s23d27d28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s24;s29;/rC:3.933,5.131,0;;0,1.0058,0;4.6044,4.3898,0;2.9543,4.9259,0;.868,-.4978,0;.868,1.5138,0;4.2937,3.4338,0;2.6436,3.9699,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;3.3118,3.219,0;2.3607,-2.5236,0;4.5988,-3.3737,0;3.5695,-5.811,0;3.4955,-4.3987,0;4.9818,-5.737,0;3.0028,-1.2636,0;3.3117,-2.2146,0;4.2387,-5.0679,0;2.6938,1.3169,0;3.6207,-3.1657,0;2.1527,-3.5018,0;5.268,-2.6306,0;3.9539,1.959,0;2.0517,2.577,0;1.6176,-1.8544,0;4.9078,-4.3247,0;3.0028,2.268,0;4.0875,5.6066,0;-.4327,-.2506,0;-.4337,1.2545,0;5.0933,4.4945,0;2.6202,5.298,0;.8677,-.9978,0;.868,2.0138,0;4.6294,3.0632,0;2.1543,3.8674,0;3.7858,.5023,0;3.1979,-5.4764,0;3.941,-6.1456,0;3.2349,-6.1825,0;3.161,-4.7702,0;3.8301,-4.0271,0;3.124,-4.0641,0;4.6472,-6.1086,0;5.3163,-5.3655,0;5.3533,-6.0716,0;2.5272,-1.4181,0;3.4783,-1.1091,0;3.7873,-2.0602,0;3.2861,-3.5373,0;1.142,-2.0089,0;
Duplicates	CHEMBL5190184;CHEMBL5195702
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190184.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190184.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190184.sdf