CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107681_p7 (8210)

Formula C₂₄H₂₅N₄O₃S

MW 449.55

InChIKey NNULNULBQFJNGI-FTTMYDPPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 57

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 60

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 7

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.83

logP 3.4239

PSA 117.17

MR 125.747

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 133.56236

PM7_Total_Energy_ev -5085.07759

PM7_Electronic_Energy_ev -44424.84433

PM7_Dipole_Debye 19.89448

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.645

PM7_LUMO_Energy_ev -3.932

PM7_COSMO_Area_square_ang 438.31

PM7_COSMO_Volue_cubic_ang 547.74

PM7_Electron_Affinity_ev 3.932

PM7_Ionization_Energy_ev 11.645

PM7_Energy_Gap_ev 7.713

PM7_Global_Hardness_ev 3.8565

PM7_Global_Softness_ev 0.25930247633864906

PM7_Chemical_Potential_ev -7.7885

PM7_Electronigativity_ev 7.7885

PM7_Back_Donation_Energy_ev -0.964125

PM7_Electrophilicity_ev 7.864739044470375

OPENEYE_Name [(2~{R})-2-hydroxy-2-(3-pyridyl)ethyl]-[2-[4-(3-quinolylsulfonylamino)phenyl]ethyl]ammonium

SMILES c1ccc2c(c1)cc(cn2)S(=O)(=O)Nc3ccc(cc3)CC[NH2+]CC(c4cccnc4)O

Canonical_SMILES O[C@H](c1cccnc1)C[NH2+]CCc1ccc(cc1)NS(=O)(=O)c1cnc2c(c1)cccc2

InChI 1/C24H24N4O3S/c29-24(20-5-3-12-25-15-20)17-26-13-11-18-7-9-21(10-8-18)28-32(30,31)22-14-19-4-1-2-6-23(19)27-16-22/h1-10,12,14-16,24,26,28-29H,11,13,17H2/p+1/fC24H25N4O3S/h26H/q+1

InChI_3D 1S/C24H24N4O3S/c29-24(20-5-3-12-25-15-20)17-26-13-11-18-7-9-21(10-8-18)28-32(30,31)22-14-19-4-1-2-6-23(19)27-16-22/h1-10,12,14-16,24,26,28-29H,11,13,17H2/p+1/t24-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,8,6,7,9,10,21,12,22,11,13,14,23,16,15,17,19,20,18,24,25,28,26,27,31,29,30,32/E:(7,8)(9,10)(30,31)/F:m/E:m/CRV:32.6/rA:57cCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;s2;d6;s7;;s3;;;d4s11;s6d7;s5d13;d8s15;s9d10;d11s14;s16;s21;;s17s23;d12s13;d14s18;s19;s22s23;;;s24;s20s27d29d30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s21;s21;s22;s22;s23;s23;s24;s27;s28;s31;s28;/rC:;0,1.0089,0;6.0134,-12.2834,0;.8707,-.4993,0;6.0146,-11.2834,0;4.3211,-4.275,0;6.0561,-4.2847,0;.8707,1.5185,0;4.3268,-3.2698,0;6.0617,-3.2795,0;2.6039,-.5053,0;5.1407,-12.7824,0;4.2795,-11.2762,0;3.4848,1.0014,0;1.7371,0,0;5.1858,-4.7773,0;5.1521,-10.7773,0;1.7414,1.0089,0;5.1971,-2.767,0;3.4805,-.0073,0;5.1802,-5.7773,0;5.1746,-6.7773,0;5.1634,-8.7773,0;5.1577,-9.7773,0;4.2694,-12.2813,0;2.6125,1.5125,0;5.2069,-1.017,0;5.169,-7.7773,0;4.8486,.3511,0;3.8389,-1.3754,0;4.1578,-9.7717,0;4.3437,-.5122,0;-.4326,-.2506,0;-.4338,1.2576,0;6.4457,-12.5346,0;.8712,-.9993,0;6.4487,-11.0352,0;3.8871,-4.5232,0;6.4873,-4.5378,0;.8707,2.0185,0;3.8944,-3.0186,0;6.4969,-3.0333,0;2.6011,-1.0053,0;5.1401,-13.2824,0;3.8483,-11.0232,0;3.9191,1.2491,0;5.6802,-5.7801,0;4.6802,-5.7745,0;5.6746,-6.7801,0;4.6746,-6.7745,0;4.6634,-8.7745,0;5.6633,-8.7801,0;5.6577,-9.7801,0;5.6413,-.7694,0;5.669,-7.7801,0;3.9102,-9.3372,0;4.669,-7.7745,0;

Duplicates CHEMBL107681_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107681_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107681_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107681_p7.sdf

Formula	C₂₄H₂₅N₄O₃S
MW	449.55
InChIKey	NNULNULBQFJNGI-FTTMYDPPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	57
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	60
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	7
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.83
logP	3.4239
PSA	117.17
MR	125.747
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	133.56236
PM7_Total_Energy_ev	-5085.07759
PM7_Electronic_Energy_ev	-44424.84433
PM7_Dipole_Debye	19.89448
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.645
PM7_LUMO_Energy_ev	-3.932
PM7_COSMO_Area_square_ang	438.31
PM7_COSMO_Volue_cubic_ang	547.74
PM7_Electron_Affinity_ev	3.932
PM7_Ionization_Energy_ev	11.645
PM7_Energy_Gap_ev	7.713
PM7_Global_Hardness_ev	3.8565
PM7_Global_Softness_ev	0.25930247633864906
PM7_Chemical_Potential_ev	-7.7885
PM7_Electronigativity_ev	7.7885
PM7_Back_Donation_Energy_ev	-0.964125
PM7_Electrophilicity_ev	7.864739044470375
OPENEYE_Name	[(2~{R})-2-hydroxy-2-(3-pyridyl)ethyl]-[2-[4-(3-quinolylsulfonylamino)phenyl]ethyl]ammonium
SMILES	c1ccc2c(c1)cc(cn2)S(=O)(=O)Nc3ccc(cc3)CC[NH2+]CC(c4cccnc4)O
Canonical_SMILES	O[C@H](c1cccnc1)C[NH2+]CCc1ccc(cc1)NS(=O)(=O)c1cnc2c(c1)cccc2
InChI	1/C24H24N4O3S/c29-24(20-5-3-12-25-15-20)17-26-13-11-18-7-9-21(10-8-18)28-32(30,31)22-14-19-4-1-2-6-23(19)27-16-22/h1-10,12,14-16,24,26,28-29H,11,13,17H2/p+1/fC24H25N4O3S/h26H/q+1
InChI_3D	1S/C24H24N4O3S/c29-24(20-5-3-12-25-15-20)17-26-13-11-18-7-9-21(10-8-18)28-32(30,31)22-14-19-4-1-2-6-23(19)27-16-22/h1-10,12,14-16,24,26,28-29H,11,13,17H2/p+1/t24-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,8,6,7,9,10,21,12,22,11,13,14,23,16,15,17,19,20,18,24,25,28,26,27,31,29,30,32/E:(7,8)(9,10)(30,31)/F:m/E:m/CRV:32.6/rA:57cCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;s2;d6;s7;;s3;;;d4s11;s6d7;s5d13;d8s15;s9d10;d11s14;s16;s21;;s17s23;d12s13;d14s18;s19;s22s23;;;s24;s20s27d29d30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s21;s21;s22;s22;s23;s23;s24;s27;s28;s31;s28;/rC:;0,1.0089,0;6.0134,-12.2834,0;.8707,-.4993,0;6.0146,-11.2834,0;4.3211,-4.275,0;6.0561,-4.2847,0;.8707,1.5185,0;4.3268,-3.2698,0;6.0617,-3.2795,0;2.6039,-.5053,0;5.1407,-12.7824,0;4.2795,-11.2762,0;3.4848,1.0014,0;1.7371,0,0;5.1858,-4.7773,0;5.1521,-10.7773,0;1.7414,1.0089,0;5.1971,-2.767,0;3.4805,-.0073,0;5.1802,-5.7773,0;5.1746,-6.7773,0;5.1634,-8.7773,0;5.1577,-9.7773,0;4.2694,-12.2813,0;2.6125,1.5125,0;5.2069,-1.017,0;5.169,-7.7773,0;4.8486,.3511,0;3.8389,-1.3754,0;4.1578,-9.7717,0;4.3437,-.5122,0;-.4326,-.2506,0;-.4338,1.2576,0;6.4457,-12.5346,0;.8712,-.9993,0;6.4487,-11.0352,0;3.8871,-4.5232,0;6.4873,-4.5378,0;.8707,2.0185,0;3.8944,-3.0186,0;6.4969,-3.0333,0;2.6011,-1.0053,0;5.1401,-13.2824,0;3.8483,-11.0232,0;3.9191,1.2491,0;5.6802,-5.7801,0;4.6802,-5.7745,0;5.6746,-6.7801,0;4.6746,-6.7745,0;4.6634,-8.7745,0;5.6633,-8.7801,0;5.6577,-9.7801,0;5.6413,-.7694,0;5.669,-7.7801,0;3.9102,-9.3372,0;4.669,-7.7745,0;
Duplicates	CHEMBL107681_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107681_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107681_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107681_p7.sdf