CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100757_m2 (799)

Formula C₂₃H₂₅N₂O₄S

MW 425.52

InChIKey KIKHTCFDBCCKPP-PECIQRARNA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 55

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 57

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.52

logP 4.4723

PSA 98.72

MR 116.588

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 32.45383

PM7_Total_Energy_ev -4886.53371

PM7_Electronic_Energy_ev -44829.98994

PM7_Dipole_Debye 7.40782

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.208

PM7_LUMO_Energy_ev -4.609

PM7_COSMO_Area_square_ang 379.84

PM7_COSMO_Volue_cubic_ang 510.06

PM7_Electron_Affinity_ev 4.609

PM7_Ionization_Energy_ev 12.208

PM7_Energy_Gap_ev 7.599

PM7_Global_Hardness_ev 3.7995

PM7_Global_Softness_ev 0.26319252533228055

PM7_Chemical_Potential_ev -8.4085

PM7_Electronigativity_ev 8.4085

PM7_Back_Donation_Energy_ev -0.949875

PM7_Electrophilicity_ev 9.304233747861561

OPENEYE_Name 2-(4-sulfamoylphenyl)ethyl 2-(2,6-dimethyl-4-phenyl-pyridin-1-ium-1-yl)acetate

SMILES c1ccc(cc1)c2cc([n+](c(c2)C)CC(=O)OCCc3ccc(cc3)S(=O)(=O)N)C

Canonical_SMILES O=C(C[n+]1c(C)cc(cc1C)c1ccccc1)OCCc1ccc(cc1)S(=O)(=O)N

InChI 1/C23H25N2O4S/c1-17-14-21(20-6-4-3-5-7-20)15-18(2)25(17)16-23(26)29-13-12-19-8-10-22(11-9-19)30(24,27)28/h3-11,14-15H,12-13,16H2,1-2H3,(H2,24,27,28)/q+1/f/h24H2

InChI_3D 1S/C23H25N2O4S/c1-17-14-21(20-6-4-3-5-7-20)15-18(2)25(17)16-23(26)29-13-12-19-8-10-22(11-9-19)30(24,27)28/h3-11,14-15H,12-13,16H2,1-2H3,(H2,24,27,28)/q+1

AuxInfo 1/1/N:19,20,1,2,3,4,5,6,7,8,9,21,23,10,11,22,16,17,14,12,13,15,18,25,24,26,27,28,29,30/E:(1,2)(4,5)(6,7)(8,9)(10,11)(14,15)(17,18)(27,28)/F:m/E:m/CRV:25+1,30.6/rA:55nCCCCCCCCCCCCCCCCCCCCCCCN+NOOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;;d4s5;d10s11s12;s6d7;s8d9;s10;d11;;s16;s17;s14;s18;s21;d16s17s22;;d18;;;s18s23;s15s25d27d28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s25;s25;/rC:0,-3.0104,0;-.8675,-2.5129,0;.8675,-2.5129,0;-.8675,-1.5077,0;.8675,-1.5077,0;-1.7335,8.0079,0;.0015,8.0079,0;-1.7335,9.0131,0;.0015,9.0131,0;-.8675,.4975,0;.8675,.4975,0;0,-1,0;;-.866,7.5104,0;-.866,9.5208,0;-.8675,1.5027,0;.8675,1.5027,0;0,4.0104,0;-1.735,2.0001,0;2.3856,2.3732,0;-.866,6.5104,0;0,3.0104,0;-.866,5.5104,0;0,2.0104,0;-.866,11.5208,0;.866,4.5104,0;-1.866,10.5208,0;.134,10.5208,0;-.866,4.5104,0;-.866,10.5208,0;0,-3.5104,0;-1.3001,-2.7635,0;1.3001,-2.7635,0;-1.3012,-1.259,0;1.3012,-1.259,0;-2.1662,7.7573,0;.4341,7.7573,0;-2.1673,9.2618,0;.4352,9.2618,0;-1.3001,.2469,0;1.3001,.2469,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;-.366,6.5104,0;-1.366,6.5104,0;.5,3.0104,0;-.5,3.0104,0;-.366,5.5104,0;-1.366,5.5104,0;-1.299,11.7708,0;-.433,11.7708,0;

Duplicates CHEMBL100757_m2;CHEMBL1179803

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100757_m2.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100757_m2.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100757_m2.sdf

Formula	C₂₃H₂₅N₂O₄S
MW	425.52
InChIKey	KIKHTCFDBCCKPP-PECIQRARNA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	55
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	57
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.52
logP	4.4723
PSA	98.72
MR	116.588
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	32.45383
PM7_Total_Energy_ev	-4886.53371
PM7_Electronic_Energy_ev	-44829.98994
PM7_Dipole_Debye	7.40782
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.208
PM7_LUMO_Energy_ev	-4.609
PM7_COSMO_Area_square_ang	379.84
PM7_COSMO_Volue_cubic_ang	510.06
PM7_Electron_Affinity_ev	4.609
PM7_Ionization_Energy_ev	12.208
PM7_Energy_Gap_ev	7.599
PM7_Global_Hardness_ev	3.7995
PM7_Global_Softness_ev	0.26319252533228055
PM7_Chemical_Potential_ev	-8.4085
PM7_Electronigativity_ev	8.4085
PM7_Back_Donation_Energy_ev	-0.949875
PM7_Electrophilicity_ev	9.304233747861561
OPENEYE_Name	2-(4-sulfamoylphenyl)ethyl 2-(2,6-dimethyl-4-phenyl-pyridin-1-ium-1-yl)acetate
SMILES	c1ccc(cc1)c2cc([n+](c(c2)C)CC(=O)OCCc3ccc(cc3)S(=O)(=O)N)C
Canonical_SMILES	O=C(C[n+]1c(C)cc(cc1C)c1ccccc1)OCCc1ccc(cc1)S(=O)(=O)N
InChI	1/C23H25N2O4S/c1-17-14-21(20-6-4-3-5-7-20)15-18(2)25(17)16-23(26)29-13-12-19-8-10-22(11-9-19)30(24,27)28/h3-11,14-15H,12-13,16H2,1-2H3,(H2,24,27,28)/q+1/f/h24H2
InChI_3D	1S/C23H25N2O4S/c1-17-14-21(20-6-4-3-5-7-20)15-18(2)25(17)16-23(26)29-13-12-19-8-10-22(11-9-19)30(24,27)28/h3-11,14-15H,12-13,16H2,1-2H3,(H2,24,27,28)/q+1
AuxInfo	1/1/N:19,20,1,2,3,4,5,6,7,8,9,21,23,10,11,22,16,17,14,12,13,15,18,25,24,26,27,28,29,30/E:(1,2)(4,5)(6,7)(8,9)(10,11)(14,15)(17,18)(27,28)/F:m/E:m/CRV:25+1,30.6/rA:55nCCCCCCCCCCCCCCCCCCCCCCCN+NOOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;;d4s5;d10s11s12;s6d7;s8d9;s10;d11;;s16;s17;s14;s18;s21;d16s17s22;;d18;;;s18s23;s15s25d27d28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s25;s25;/rC:0,-3.0104,0;-.8675,-2.5129,0;.8675,-2.5129,0;-.8675,-1.5077,0;.8675,-1.5077,0;-1.7335,8.0079,0;.0015,8.0079,0;-1.7335,9.0131,0;.0015,9.0131,0;-.8675,.4975,0;.8675,.4975,0;0,-1,0;;-.866,7.5104,0;-.866,9.5208,0;-.8675,1.5027,0;.8675,1.5027,0;0,4.0104,0;-1.735,2.0001,0;2.3856,2.3732,0;-.866,6.5104,0;0,3.0104,0;-.866,5.5104,0;0,2.0104,0;-.866,11.5208,0;.866,4.5104,0;-1.866,10.5208,0;.134,10.5208,0;-.866,4.5104,0;-.866,10.5208,0;0,-3.5104,0;-1.3001,-2.7635,0;1.3001,-2.7635,0;-1.3012,-1.259,0;1.3012,-1.259,0;-2.1662,7.7573,0;.4341,7.7573,0;-2.1673,9.2618,0;.4352,9.2618,0;-1.3001,.2469,0;1.3001,.2469,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;-.366,6.5104,0;-1.366,6.5104,0;.5,3.0104,0;-.5,3.0104,0;-.366,5.5104,0;-1.366,5.5104,0;-1.299,11.7708,0;-.433,11.7708,0;
Duplicates	CHEMBL100757_m2;CHEMBL1179803
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100757_m2.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100757_m2.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100757_m2.sdf