CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187450_s0_p7 (2529371)

Formula C₂₀H₂₄N₃OS

MW 354.49

InChIKey VIYYFLSFUIKSSY-HOQNSFJPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 49

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.63

logP 3.8188

PSA 69.04

MR 112.409

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 180.95673

PM7_Total_Energy_ev -3803.78873

PM7_Electronic_Energy_ev -32245.873

PM7_Dipole_Debye 5.10061

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.757

PM7_LUMO_Energy_ev -4.03

PM7_COSMO_Area_square_ang 365.82

PM7_COSMO_Volue_cubic_ang 433.06

PM7_Electron_Affinity_ev 4.03

PM7_Ionization_Energy_ev 11.757

PM7_Energy_Gap_ev 7.727

PM7_Global_Hardness_ev 3.8635

PM7_Global_Softness_ev 0.2588326646822829

PM7_Chemical_Potential_ev -7.8935

PM7_Electronigativity_ev 7.8935

PM7_Back_Donation_Energy_ev -0.965875

PM7_Electrophilicity_ev 8.063587711919244

OPENEYE_Name 7-[(~{S})-(4-ethylpiperazin-1-ium-1-yl)-(2-thienyl)methyl]quinolin-8-ol

SMILES c1cc2ccc(c(c2nc1)O)C(c3cccs3)[NH+]4CCN(CC4)CC

Canonical_SMILES CCN1CC[NH+](CC1)[C@@H](c1ccc2c(c1O)nccc2)c1cccs1

InChI 1/C20H23N3OS/c1-2-22-10-12-23(13-11-22)19(17-6-4-14-25-17)16-8-7-15-5-3-9-21-18(15)20(16)24/h3-9,14,19,24H,2,10-13H2,1H3/p+1/fC20H24N3OS/h23H/q+1

InChI_3D 1S/C20H23N3OS/c1-2-22-10-12-23(13-11-22)19(17-6-4-14-25-17)16-8-7-15-5-3-9-21-18(15)20(16)24/h3-9,14,19,24H,2,10-13H2,1H3/p+1/t19-/m0/s1

AuxInfo 1/1/N:18,19,1,2,3,6,4,5,7,14,15,16,17,8,9,10,13,11,20,12,21,22,23,24,25/E:(10,11)(12,13)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCCCCNNN+OSHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;d4;s2;s1;d2;s3s4;s5;d9;d10s11;d6;;;s14;s15;;s18;s10s13;d7s11;s14s15s19;s16s17s20;s12;s8s13;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s20;s24;s23;/rC:3.4805,-.0073,0;-3.2179,-.0767,0;2.6039,-.5053,0;.8707,-.4993,0;;-3.0112,.9033,0;3.4848,1.0014,0;-2.3499,-.573,0;1.7371,0,0;0,1.0089,0;1.7414,1.0089,0;.8707,1.5185,0;-2.0156,1.0119,0;-2.7403,4.4683,0;-4.3699,3.8732,0;-2.3955,3.5241,0;-4.0251,2.9291,0;-4.4117,6.5168,0;-4.0687,5.5775,0;-1.5181,1.8794,0;2.6125,1.5125,0;-3.7257,4.6382,0;-3.0363,2.7499,0;.8707,2.5185,0;-1.6052,.095,0;3.9121,-.2597,0;-3.6741,-.2814,0;2.6011,-1.0053,0;.8712,-.9993,0;-.4326,-.2506,0;-3.3468,1.2739,0;3.9191,1.2491,0;-2.297,-1.0702,0;-2.7417,4.9683,0;-2.2481,4.5561,0;-4.8028,3.6232,0;-4.6909,4.2565,0;-1.9633,3.7754,0;-2.0723,3.1427,0;-4.0265,2.4291,0;-4.5176,2.8427,0;-3.9421,6.6883,0;-4.8814,6.3453,0;-4.5832,6.9865,0;-3.5991,5.749,0;-4.5384,5.406,0;-1.2694,2.3132,0;.4377,2.7685,0;-3.2077,2.2802,0;

Duplicates CHEMBL5187450_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187450_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187450_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187450_s0_p7.sdf

Formula	C₂₀H₂₄N₃OS
MW	354.49
InChIKey	VIYYFLSFUIKSSY-HOQNSFJPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	49
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.63
logP	3.8188
PSA	69.04
MR	112.409
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	180.95673
PM7_Total_Energy_ev	-3803.78873
PM7_Electronic_Energy_ev	-32245.873
PM7_Dipole_Debye	5.10061
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.757
PM7_LUMO_Energy_ev	-4.03
PM7_COSMO_Area_square_ang	365.82
PM7_COSMO_Volue_cubic_ang	433.06
PM7_Electron_Affinity_ev	4.03
PM7_Ionization_Energy_ev	11.757
PM7_Energy_Gap_ev	7.727
PM7_Global_Hardness_ev	3.8635
PM7_Global_Softness_ev	0.2588326646822829
PM7_Chemical_Potential_ev	-7.8935
PM7_Electronigativity_ev	7.8935
PM7_Back_Donation_Energy_ev	-0.965875
PM7_Electrophilicity_ev	8.063587711919244
OPENEYE_Name	7-[(~{S})-(4-ethylpiperazin-1-ium-1-yl)-(2-thienyl)methyl]quinolin-8-ol
SMILES	c1cc2ccc(c(c2nc1)O)C(c3cccs3)[NH+]4CCN(CC4)CC
Canonical_SMILES	CCN1CC[NH+](CC1)[C@@H](c1ccc2c(c1O)nccc2)c1cccs1
InChI	1/C20H23N3OS/c1-2-22-10-12-23(13-11-22)19(17-6-4-14-25-17)16-8-7-15-5-3-9-21-18(15)20(16)24/h3-9,14,19,24H,2,10-13H2,1H3/p+1/fC20H24N3OS/h23H/q+1
InChI_3D	1S/C20H23N3OS/c1-2-22-10-12-23(13-11-22)19(17-6-4-14-25-17)16-8-7-15-5-3-9-21-18(15)20(16)24/h3-9,14,19,24H,2,10-13H2,1H3/p+1/t19-/m0/s1
AuxInfo	1/1/N:18,19,1,2,3,6,4,5,7,14,15,16,17,8,9,10,13,11,20,12,21,22,23,24,25/E:(10,11)(12,13)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCCCCNNN+OSHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;d4;s2;s1;d2;s3s4;s5;d9;d10s11;d6;;;s14;s15;;s18;s10s13;d7s11;s14s15s19;s16s17s20;s12;s8s13;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s20;s24;s23;/rC:3.4805,-.0073,0;-3.2179,-.0767,0;2.6039,-.5053,0;.8707,-.4993,0;;-3.0112,.9033,0;3.4848,1.0014,0;-2.3499,-.573,0;1.7371,0,0;0,1.0089,0;1.7414,1.0089,0;.8707,1.5185,0;-2.0156,1.0119,0;-2.7403,4.4683,0;-4.3699,3.8732,0;-2.3955,3.5241,0;-4.0251,2.9291,0;-4.4117,6.5168,0;-4.0687,5.5775,0;-1.5181,1.8794,0;2.6125,1.5125,0;-3.7257,4.6382,0;-3.0363,2.7499,0;.8707,2.5185,0;-1.6052,.095,0;3.9121,-.2597,0;-3.6741,-.2814,0;2.6011,-1.0053,0;.8712,-.9993,0;-.4326,-.2506,0;-3.3468,1.2739,0;3.9191,1.2491,0;-2.297,-1.0702,0;-2.7417,4.9683,0;-2.2481,4.5561,0;-4.8028,3.6232,0;-4.6909,4.2565,0;-1.9633,3.7754,0;-2.0723,3.1427,0;-4.0265,2.4291,0;-4.5176,2.8427,0;-3.9421,6.6883,0;-4.8814,6.3453,0;-4.5832,6.9865,0;-3.5991,5.749,0;-4.5384,5.406,0;-1.2694,2.3132,0;.4377,2.7685,0;-3.2077,2.2802,0;
Duplicates	CHEMBL5187450_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187450_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187450_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187450_s0_p7.sdf