CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111513_s0_p7 (12548)

Formula C₂₁H₂₇N₄O₄S

MW 431.53

InChIKey XQIWOORCQIUOJG-SCLJRCLFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 57

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 59

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 8

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.54

logP 1.9181

PSA 114.23

MR 118.296

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 66.07473

PM7_Total_Energy_ev -5038.78642

PM7_Electronic_Energy_ev -44898.27045

PM7_Dipole_Debye 17.554

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.399

PM7_LUMO_Energy_ev -4.451

PM7_COSMO_Area_square_ang 415.42

PM7_COSMO_Volue_cubic_ang 516.98

PM7_Electron_Affinity_ev 4.451

PM7_Ionization_Energy_ev 11.399

PM7_Energy_Gap_ev 6.948

PM7_Global_Hardness_ev 3.474

PM7_Global_Softness_ev 0.28785261945883706

PM7_Chemical_Potential_ev -7.925

PM7_Electronigativity_ev 7.925

PM7_Back_Donation_Energy_ev -0.8685

PM7_Electrophilicity_ev 9.039381836499713

OPENEYE_Name (~{R})-[(2~{R})-2-hydroxy-3-[4-(methanesulfonamido)phenoxy]propyl]-methyl-[(3-methylquinoxalin-2-yl)methyl]ammonium

SMILES c1ccc2c(c1)nc(c(n2)C[NH+](C)CC(COc3ccc(cc3)NS(=O)(=O)C)O)C

Canonical_SMILES O[C@H](C[N@@H+](Cc1nc2ccccc2nc1C)C)COc1ccc(cc1)NS(=O)(=O)C

InChI 1/C21H26N4O4S/c1-15-21(23-20-7-5-4-6-19(20)22-15)13-25(2)12-17(26)14-29-18-10-8-16(9-11-18)24-30(3,27)28/h4-11,17,24,26H,12-14H2,1-3H3/p+1/fC21H27N4O4S/h25H/q+1

InChI_3D 1S/C21H26N4O4S/c1-15-21(23-20-7-5-4-6-19(20)22-15)13-25(2)12-17(26)14-29-18-10-8-16(9-11-18)24-30(3,27)28/h4-11,17,24,26H,12-14H2,1-3H3/p+1/t17-/m1/s1

AuxInfo 1/1/N:15,16,17,1,2,3,4,5,6,7,8,19,18,20,13,11,21,12,9,10,14,22,23,24,25,28,26,27,29,30/E:(8,9)(10,11)(27,28)/F:m/E:m/CRV:30.6/rA:57cCCCCCCCCCCCCCCCCCCCCCNNNN+OOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;d3;d4s9;s5d6;s7d8;;s13;s13;;;s14;;;s19s20;s9d13;s10d14;s11;s16s18s19;;;s21;s12s20;s17s24d26d27;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s24;s28;s25;/rC:;0,-1.0057,0;.8679,.5078,0;.8679,-1.5035,0;10.4133,-1.9966,0;11.2806,-3.4992,0;9.5427,-2.4991,0;10.4101,-4.0017,0;1.7358,0,0;1.7371,-1.0057,0;11.2779,-2.4992,0;9.5367,-3.5042,0;3.4735,.0022,0;3.4748,-1.0035,0;4.3394,.5024,0;5.7068,-1.1377,0;12.7937,.3756,0;4.3408,-1.5036,0;6.0727,-2.5038,0;7.8046,-3.504,0;6.9387,-3.0039,0;2.6012,.5067,0;2.6038,-1.5046,0;12.7935,-1.6244,0;5.2067,-2.0037,0;13.7936,-.6245,0;11.7936,-.6243,0;6.4386,-3.8699,0;8.6706,-4.0041,0;12.7936,-.6244,0;-.4337,.2487,0;-.4327,-1.2563,0;.8679,1.0078,0;.8677,-2.0035,0;10.4141,-1.4966,0;11.714,-3.7487,0;9.1105,-2.2478,0;10.4115,-4.5017,0;4.0893,.9354,0;4.5895,.0695,0;4.7723,.7526,0;6.1398,-1.3878,0;5.2739,-.8877,0;5.9569,-.7048,0;12.2937,.3757,0;13.2937,.3756,0;12.7938,.8756,0;4.0907,-1.9366,0;4.5908,-1.0706,0;6.3228,-2.0708,0;5.8227,-2.9368,0;7.5546,-3.937,0;8.0547,-3.071,0;7.1887,-2.5709,0;13.2265,-1.8744,0;5.9386,-3.8698,0;4.9567,-2.4367,0;

Duplicates CHEMBL111513_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111513_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111513_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111513_s0_p7.sdf

Formula	C₂₁H₂₇N₄O₄S
MW	431.53
InChIKey	XQIWOORCQIUOJG-SCLJRCLFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	57
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	59
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	8
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.54
logP	1.9181
PSA	114.23
MR	118.296
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	66.07473
PM7_Total_Energy_ev	-5038.78642
PM7_Electronic_Energy_ev	-44898.27045
PM7_Dipole_Debye	17.554
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.399
PM7_LUMO_Energy_ev	-4.451
PM7_COSMO_Area_square_ang	415.42
PM7_COSMO_Volue_cubic_ang	516.98
PM7_Electron_Affinity_ev	4.451
PM7_Ionization_Energy_ev	11.399
PM7_Energy_Gap_ev	6.948
PM7_Global_Hardness_ev	3.474
PM7_Global_Softness_ev	0.28785261945883706
PM7_Chemical_Potential_ev	-7.925
PM7_Electronigativity_ev	7.925
PM7_Back_Donation_Energy_ev	-0.8685
PM7_Electrophilicity_ev	9.039381836499713
OPENEYE_Name	(~{R})-[(2~{R})-2-hydroxy-3-[4-(methanesulfonamido)phenoxy]propyl]-methyl-[(3-methylquinoxalin-2-yl)methyl]ammonium
SMILES	c1ccc2c(c1)nc(c(n2)C[NH+](C)CC(COc3ccc(cc3)NS(=O)(=O)C)O)C
Canonical_SMILES	O[C@H](C[N@@H+](Cc1nc2ccccc2nc1C)C)COc1ccc(cc1)NS(=O)(=O)C
InChI	1/C21H26N4O4S/c1-15-21(23-20-7-5-4-6-19(20)22-15)13-25(2)12-17(26)14-29-18-10-8-16(9-11-18)24-30(3,27)28/h4-11,17,24,26H,12-14H2,1-3H3/p+1/fC21H27N4O4S/h25H/q+1
InChI_3D	1S/C21H26N4O4S/c1-15-21(23-20-7-5-4-6-19(20)22-15)13-25(2)12-17(26)14-29-18-10-8-16(9-11-18)24-30(3,27)28/h4-11,17,24,26H,12-14H2,1-3H3/p+1/t17-/m1/s1
AuxInfo	1/1/N:15,16,17,1,2,3,4,5,6,7,8,19,18,20,13,11,21,12,9,10,14,22,23,24,25,28,26,27,29,30/E:(8,9)(10,11)(27,28)/F:m/E:m/CRV:30.6/rA:57cCCCCCCCCCCCCCCCCCCCCCNNNN+OOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;d3;d4s9;s5d6;s7d8;;s13;s13;;;s14;;;s19s20;s9d13;s10d14;s11;s16s18s19;;;s21;s12s20;s17s24d26d27;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s24;s28;s25;/rC:;0,-1.0057,0;.8679,.5078,0;.8679,-1.5035,0;10.4133,-1.9966,0;11.2806,-3.4992,0;9.5427,-2.4991,0;10.4101,-4.0017,0;1.7358,0,0;1.7371,-1.0057,0;11.2779,-2.4992,0;9.5367,-3.5042,0;3.4735,.0022,0;3.4748,-1.0035,0;4.3394,.5024,0;5.7068,-1.1377,0;12.7937,.3756,0;4.3408,-1.5036,0;6.0727,-2.5038,0;7.8046,-3.504,0;6.9387,-3.0039,0;2.6012,.5067,0;2.6038,-1.5046,0;12.7935,-1.6244,0;5.2067,-2.0037,0;13.7936,-.6245,0;11.7936,-.6243,0;6.4386,-3.8699,0;8.6706,-4.0041,0;12.7936,-.6244,0;-.4337,.2487,0;-.4327,-1.2563,0;.8679,1.0078,0;.8677,-2.0035,0;10.4141,-1.4966,0;11.714,-3.7487,0;9.1105,-2.2478,0;10.4115,-4.5017,0;4.0893,.9354,0;4.5895,.0695,0;4.7723,.7526,0;6.1398,-1.3878,0;5.2739,-.8877,0;5.9569,-.7048,0;12.2937,.3757,0;13.2937,.3756,0;12.7938,.8756,0;4.0907,-1.9366,0;4.5908,-1.0706,0;6.3228,-2.0708,0;5.8227,-2.9368,0;7.5546,-3.937,0;8.0547,-3.071,0;7.1887,-2.5709,0;13.2265,-1.8744,0;5.9386,-3.8698,0;4.9567,-2.4367,0;
Duplicates	CHEMBL111513_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111513_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111513_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111513_s0_p7.sdf