CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107681_p0 (8209)

Formula C₂₄H₂₄N₄O₃S

MW 448.54

InChIKey NNULNULBQFJNGI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 7

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.83

logP 4.841

PSA 112.59

MR 124.489

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -9.61399

PM7_Total_Energy_ev -5077.91882

PM7_Electronic_Energy_ev -44448.75308

PM7_Dipole_Debye 5.7525

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.298

PM7_LUMO_Energy_ev -1.567

PM7_COSMO_Area_square_ang 430.17

PM7_COSMO_Volue_cubic_ang 546.38

PM7_Electron_Affinity_ev 1.567

PM7_Ionization_Energy_ev 9.298

PM7_Energy_Gap_ev 7.731

PM7_Global_Hardness_ev 3.8655

PM7_Global_Softness_ev 0.2586987453110852

PM7_Chemical_Potential_ev -5.4325

PM7_Electronigativity_ev 5.4325

PM7_Back_Donation_Energy_ev -0.966375

PM7_Electrophilicity_ev 3.8173659617125857

OPENEYE_Name ~{N}-[4-[2-[[(2~{R})-2-hydroxy-2-(3-pyridyl)ethyl]amino]ethyl]phenyl]quinoline-3-sulfonamide

SMILES c1ccc2c(c1)cc(cn2)S(=O)(=O)Nc3ccc(cc3)CCNCC(c4cccnc4)O

Canonical_SMILES O[C@H](c1cccnc1)CNCCc1ccc(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

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/t24-/m0/s1

AuxInfo 1/0/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)/CRV:32.6/rA:56cCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:;0,1.0089,0;9.4936,-9.2991,0;.8707,-.4993,0;8.6281,-8.798,0;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;9.4894,-10.3043,0;7.7544,-10.297,0;3.4848,1.0014,0;1.7371,0,0;5.1858,-4.7773,0;7.7586,-9.2919,0;1.7414,1.0089,0;5.1971,-2.767,0;3.4805,-.0073,0;5.1802,-5.7773,0;5.1746,-6.7773,0;6.0322,-8.2822,0;6.8954,-8.787,0;8.6198,-10.8084,0;2.6125,1.5125,0;5.2069,-1.017,0;5.169,-7.7773,0;4.8486,.3511,0;3.8389,-1.3754,0;6.3905,-9.6502,0;4.3437,-.5122,0;-.4326,-.2506,0;-.4338,1.2576,0;9.9273,-9.0503,0;.8712,-.9993,0;8.6302,-8.298,0;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;9.9221,-10.5548,0;7.3196,-10.544,0;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;5.7797,-8.7138,0;6.2846,-7.8505,0;7.1478,-8.3554,0;5.6413,-.7694,0;4.7346,-8.0249,0;5.8905,-9.6474,0;

Duplicates CHEMBL107681_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107681_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107681_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107681_p0.sdf

Formula	C₂₄H₂₄N₄O₃S
MW	448.54
InChIKey	NNULNULBQFJNGI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	7
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.83
logP	4.841
PSA	112.59
MR	124.489
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-9.61399
PM7_Total_Energy_ev	-5077.91882
PM7_Electronic_Energy_ev	-44448.75308
PM7_Dipole_Debye	5.7525
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.298
PM7_LUMO_Energy_ev	-1.567
PM7_COSMO_Area_square_ang	430.17
PM7_COSMO_Volue_cubic_ang	546.38
PM7_Electron_Affinity_ev	1.567
PM7_Ionization_Energy_ev	9.298
PM7_Energy_Gap_ev	7.731
PM7_Global_Hardness_ev	3.8655
PM7_Global_Softness_ev	0.2586987453110852
PM7_Chemical_Potential_ev	-5.4325
PM7_Electronigativity_ev	5.4325
PM7_Back_Donation_Energy_ev	-0.966375
PM7_Electrophilicity_ev	3.8173659617125857
OPENEYE_Name	~{N}-[4-[2-[[(2~{R})-2-hydroxy-2-(3-pyridyl)ethyl]amino]ethyl]phenyl]quinoline-3-sulfonamide
SMILES	c1ccc2c(c1)cc(cn2)S(=O)(=O)Nc3ccc(cc3)CCNCC(c4cccnc4)O
Canonical_SMILES	O[C@H](c1cccnc1)CNCCc1ccc(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
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/t24-/m0/s1
AuxInfo	1/0/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)/CRV:32.6/rA:56cCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:;0,1.0089,0;9.4936,-9.2991,0;.8707,-.4993,0;8.6281,-8.798,0;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;9.4894,-10.3043,0;7.7544,-10.297,0;3.4848,1.0014,0;1.7371,0,0;5.1858,-4.7773,0;7.7586,-9.2919,0;1.7414,1.0089,0;5.1971,-2.767,0;3.4805,-.0073,0;5.1802,-5.7773,0;5.1746,-6.7773,0;6.0322,-8.2822,0;6.8954,-8.787,0;8.6198,-10.8084,0;2.6125,1.5125,0;5.2069,-1.017,0;5.169,-7.7773,0;4.8486,.3511,0;3.8389,-1.3754,0;6.3905,-9.6502,0;4.3437,-.5122,0;-.4326,-.2506,0;-.4338,1.2576,0;9.9273,-9.0503,0;.8712,-.9993,0;8.6302,-8.298,0;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;9.9221,-10.5548,0;7.3196,-10.544,0;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;5.7797,-8.7138,0;6.2846,-7.8505,0;7.1478,-8.3554,0;5.6413,-.7694,0;4.7346,-8.0249,0;5.8905,-9.6474,0;
Duplicates	CHEMBL107681_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107681_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107681_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107681_p0.sdf