CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187450_s0_p0 (2529370)

Formula C₂₀H₂₃N₃OS

MW 353.48

InChIKey VIYYFLSFUIKSSY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 51

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.63

logP 3.6046

PSA 67.84

MR 111.446

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 51.59427

PM7_Total_Energy_ev -3796.08432

PM7_Electronic_Energy_ev -31710.55802

PM7_Dipole_Debye 3.04906

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.592

PM7_LUMO_Energy_ev -1.09

PM7_COSMO_Area_square_ang 363.55

PM7_COSMO_Volue_cubic_ang 429.05

PM7_Electron_Affinity_ev 1.09

PM7_Ionization_Energy_ev 8.592

PM7_Energy_Gap_ev 7.502

PM7_Global_Hardness_ev 3.751

PM7_Global_Softness_ev 0.26659557451346305

PM7_Chemical_Potential_ev -4.841

PM7_Electronigativity_ev 4.841

PM7_Back_Donation_Energy_ev -0.93775

PM7_Electrophilicity_ev 3.1238711010397227

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

SMILES c1cc2ccc(c(c2nc1)O)C(c3cccs3)N4CCN(CC4)CC

Canonical_SMILES CCN1CCN(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

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/t19-/m0/s1

AuxInfo 1/0/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)/rA:48cCCCCCCCCCCCCCCCCCCCCNNNOSHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:3.4805,-.0073,0;-2.7208,-1.2263,0;2.6039,-.5053,0;.8707,-.4993,0;;-1.9795,-.5529,0;3.4848,1.0014,0;-3.5876,-.7278,0;1.7371,0,0;0,1.0089,0;1.7414,1.0089,0;.8707,1.5185,0;-2.3886,.3613,0;-3.2663,3.8817,0;-4.1293,2.3768,0;-2.3944,3.3818,0;-3.2574,1.8768,0;-5.8645,4.3716,0;-4.997,3.8742,0;-1.5181,1.8794,0;2.6125,1.5125,0;-4.1295,3.3768,0;-2.3856,2.3768,0;.8707,2.5185,0;-3.3873,.2523,0;3.9121,-.2597,0;-2.667,-1.7234,0;2.6011,-1.0053,0;.8712,-.9993,0;-.4326,-.2506,0;-1.4901,-.6553,0;3.9191,1.2491,0;-4.0434,-.9334,0;-3.5896,4.2632,0;-2.9464,4.266,0;-4.2993,1.9066,0;-4.6218,2.4631,0;-2.2257,3.8524,0;-1.9014,3.2983,0;-2.9363,1.4935,0;-3.5784,1.4935,0;-5.6158,4.8054,0;-6.2982,4.6204,0;-6.1132,3.9379,0;-4.7483,4.308,0;-5.2457,3.4405,0;-1.2694,2.3132,0;.4377,2.7685,0;

Duplicates CHEMBL5187450_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187450_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187450_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187450_s0_p0.sdf

Formula	C₂₀H₂₃N₃OS
MW	353.48
InChIKey	VIYYFLSFUIKSSY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	51
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.63
logP	3.6046
PSA	67.84
MR	111.446
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	51.59427
PM7_Total_Energy_ev	-3796.08432
PM7_Electronic_Energy_ev	-31710.55802
PM7_Dipole_Debye	3.04906
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.592
PM7_LUMO_Energy_ev	-1.09
PM7_COSMO_Area_square_ang	363.55
PM7_COSMO_Volue_cubic_ang	429.05
PM7_Electron_Affinity_ev	1.09
PM7_Ionization_Energy_ev	8.592
PM7_Energy_Gap_ev	7.502
PM7_Global_Hardness_ev	3.751
PM7_Global_Softness_ev	0.26659557451346305
PM7_Chemical_Potential_ev	-4.841
PM7_Electronigativity_ev	4.841
PM7_Back_Donation_Energy_ev	-0.93775
PM7_Electrophilicity_ev	3.1238711010397227
OPENEYE_Name	7-[(~{S})-(4-ethylpiperazin-1-yl)-(2-thienyl)methyl]quinolin-8-ol
SMILES	c1cc2ccc(c(c2nc1)O)C(c3cccs3)N4CCN(CC4)CC
Canonical_SMILES	CCN1CCN(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
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/t19-/m0/s1
AuxInfo	1/0/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)/rA:48cCCCCCCCCCCCCCCCCCCCCNNNOSHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:3.4805,-.0073,0;-2.7208,-1.2263,0;2.6039,-.5053,0;.8707,-.4993,0;;-1.9795,-.5529,0;3.4848,1.0014,0;-3.5876,-.7278,0;1.7371,0,0;0,1.0089,0;1.7414,1.0089,0;.8707,1.5185,0;-2.3886,.3613,0;-3.2663,3.8817,0;-4.1293,2.3768,0;-2.3944,3.3818,0;-3.2574,1.8768,0;-5.8645,4.3716,0;-4.997,3.8742,0;-1.5181,1.8794,0;2.6125,1.5125,0;-4.1295,3.3768,0;-2.3856,2.3768,0;.8707,2.5185,0;-3.3873,.2523,0;3.9121,-.2597,0;-2.667,-1.7234,0;2.6011,-1.0053,0;.8712,-.9993,0;-.4326,-.2506,0;-1.4901,-.6553,0;3.9191,1.2491,0;-4.0434,-.9334,0;-3.5896,4.2632,0;-2.9464,4.266,0;-4.2993,1.9066,0;-4.6218,2.4631,0;-2.2257,3.8524,0;-1.9014,3.2983,0;-2.9363,1.4935,0;-3.5784,1.4935,0;-5.6158,4.8054,0;-6.2982,4.6204,0;-6.1132,3.9379,0;-4.7483,4.308,0;-5.2457,3.4405,0;-1.2694,2.3132,0;.4377,2.7685,0;
Duplicates	CHEMBL5187450_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187450_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187450_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187450_s0_p0.sdf