CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198131_p7_t0 (2541036)

Formula C₂₁H₁₇ClN₃O₃

MW 394.84

InChIKey YBOIONUAGKISPU-WOFJRRCTNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 46

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.52

logP 2.2044

PSA 97.15

MR 109.521

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 132.73672

PM7_Total_Energy_ev -4512.08522

PM7_Electronic_Energy_ev -35783.24127

PM7_Dipole_Debye 19.76645

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.576

PM7_LUMO_Energy_ev -5.402

PM7_COSMO_Area_square_ang 378.3

PM7_COSMO_Volue_cubic_ang 439.62

PM7_Electron_Affinity_ev 5.402

PM7_Ionization_Energy_ev 11.576

PM7_Energy_Gap_ev 6.174

PM7_Global_Hardness_ev 3.087

PM7_Global_Softness_ev 0.32393909944930355

PM7_Chemical_Potential_ev -8.489

PM7_Electronigativity_ev 8.489

PM7_Back_Donation_Energy_ev -0.77175

PM7_Electrophilicity_ev 11.672031260123097

OPENEYE_Name 3-[2-[(7-chloroquinolin-1-ium-4-yl)amino]ethylammonio]-1,4-dioxo-naphthalen-2-olate

SMILES c1ccc2c(c1)C(=O)C(=C(C2=O)[O-])[NH2+]CCNc3cc[nH+]c4c3ccc(c4)Cl

Canonical_SMILES Clc1ccc2c(c1)[nH+]ccc2NCC[NH2+]C1=C(O)C(=O)c2c(C1=O)cccc2

InChI 1/C21H16ClN3O3/c22-12-5-6-15-16(7-8-23-17(15)11-12)24-9-10-25-18-19(26)13-3-1-2-4-14(13)20(27)21(18)28/h1-8,11,25,28H,9-10H2,(H,23,24)/p+1/fC21H17ClN3O3/h28h,23-25H/q+1

InChI_3D 1S/C21H16ClN3O3/c22-12-5-6-15-16(7-8-23-17(15)11-12)24-9-10-25-18-19(26)13-3-1-2-4-14(13)20(27)21(18)28/h1-8,11,25,28H,9-10H2,(H,23,24)/p+2

AuxInfo 1/1/N:1,2,4,5,6,3,7,9,20,21,8,15,11,12,10,14,13,18,16,17,19,28,22,23,24,25,26,27/F:m/rA:45nCCCCCCCCCCCCCCCCCCCCCN+NN+OOO-ClHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;;d7;s3;d4;d5s11;s8s10;s7d10;s6d8;s11;s12;s16;s17d18;;s20;s9d13;s14s20;s18s21;d16;d17;s19;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s21;s21;s23;s24;s22;s24;/rC:9.526,-3.5413,0;9.5205,-4.547,0;.8707,-.4993,0;8.6608,-3.0388,0;8.6498,-5.0501,0;;3.4805,-.0073,0;.8707,1.5185,0;3.4848,1.0014,0;1.7371,0,0;7.7889,-3.5319,0;7.7847,-4.5375,0;1.7414,1.0089,0;2.6039,-.5053,0;0,1.0089,0;6.9249,-3.0282,0;6.9166,-5.0395,0;6.0512,-3.5246,0;6.047,-4.5303,0;3.4615,-2.0101,0;4.3248,-2.5149,0;2.6125,1.5125,0;2.5983,-1.5053,0;5.188,-3.0197,0;6.9305,-2.0282,0;6.9138,-6.0395,0;5.1784,-5.0258,0;-.8675,1.5063,0;9.96,-3.2931,0;9.9529,-4.7981,0;.8712,-.9993,0;8.6637,-2.5388,0;8.6471,-5.5501,0;-.4326,-.2506,0;3.9121,-.2597,0;.8707,2.0185,0;3.9191,1.2491,0;3.2091,-2.4417,0;3.714,-1.5785,0;4.5772,-2.0833,0;4.0724,-2.9465,0;2.1639,-1.7529,0;4.9356,-3.4514,0;2.614,2.0125,0;5.4404,-2.5881,0;

Duplicates CHEMBL5198131_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198131_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198131_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198131_p7_t0.sdf

Formula	C₂₁H₁₇ClN₃O₃
MW	394.84
InChIKey	YBOIONUAGKISPU-WOFJRRCTNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	46
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.52
logP	2.2044
PSA	97.15
MR	109.521
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	132.73672
PM7_Total_Energy_ev	-4512.08522
PM7_Electronic_Energy_ev	-35783.24127
PM7_Dipole_Debye	19.76645
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.576
PM7_LUMO_Energy_ev	-5.402
PM7_COSMO_Area_square_ang	378.3
PM7_COSMO_Volue_cubic_ang	439.62
PM7_Electron_Affinity_ev	5.402
PM7_Ionization_Energy_ev	11.576
PM7_Energy_Gap_ev	6.174
PM7_Global_Hardness_ev	3.087
PM7_Global_Softness_ev	0.32393909944930355
PM7_Chemical_Potential_ev	-8.489
PM7_Electronigativity_ev	8.489
PM7_Back_Donation_Energy_ev	-0.77175
PM7_Electrophilicity_ev	11.672031260123097
OPENEYE_Name	3-[2-[(7-chloroquinolin-1-ium-4-yl)amino]ethylammonio]-1,4-dioxo-naphthalen-2-olate
SMILES	c1ccc2c(c1)C(=O)C(=C(C2=O)[O-])[NH2+]CCNc3cc[nH+]c4c3ccc(c4)Cl
Canonical_SMILES	Clc1ccc2c(c1)[nH+]ccc2NCC[NH2+]C1=C(O)C(=O)c2c(C1=O)cccc2
InChI	1/C21H16ClN3O3/c22-12-5-6-15-16(7-8-23-17(15)11-12)24-9-10-25-18-19(26)13-3-1-2-4-14(13)20(27)21(18)28/h1-8,11,25,28H,9-10H2,(H,23,24)/p+1/fC21H17ClN3O3/h28h,23-25H/q+1
InChI_3D	1S/C21H16ClN3O3/c22-12-5-6-15-16(7-8-23-17(15)11-12)24-9-10-25-18-19(26)13-3-1-2-4-14(13)20(27)21(18)28/h1-8,11,25,28H,9-10H2,(H,23,24)/p+2
AuxInfo	1/1/N:1,2,4,5,6,3,7,9,20,21,8,15,11,12,10,14,13,18,16,17,19,28,22,23,24,25,26,27/F:m/rA:45nCCCCCCCCCCCCCCCCCCCCCN+NN+OOO-ClHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;;d7;s3;d4;d5s11;s8s10;s7d10;s6d8;s11;s12;s16;s17d18;;s20;s9d13;s14s20;s18s21;d16;d17;s19;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s21;s21;s23;s24;s22;s24;/rC:9.526,-3.5413,0;9.5205,-4.547,0;.8707,-.4993,0;8.6608,-3.0388,0;8.6498,-5.0501,0;;3.4805,-.0073,0;.8707,1.5185,0;3.4848,1.0014,0;1.7371,0,0;7.7889,-3.5319,0;7.7847,-4.5375,0;1.7414,1.0089,0;2.6039,-.5053,0;0,1.0089,0;6.9249,-3.0282,0;6.9166,-5.0395,0;6.0512,-3.5246,0;6.047,-4.5303,0;3.4615,-2.0101,0;4.3248,-2.5149,0;2.6125,1.5125,0;2.5983,-1.5053,0;5.188,-3.0197,0;6.9305,-2.0282,0;6.9138,-6.0395,0;5.1784,-5.0258,0;-.8675,1.5063,0;9.96,-3.2931,0;9.9529,-4.7981,0;.8712,-.9993,0;8.6637,-2.5388,0;8.6471,-5.5501,0;-.4326,-.2506,0;3.9121,-.2597,0;.8707,2.0185,0;3.9191,1.2491,0;3.2091,-2.4417,0;3.714,-1.5785,0;4.5772,-2.0833,0;4.0724,-2.9465,0;2.1639,-1.7529,0;4.9356,-3.4514,0;2.614,2.0125,0;5.4404,-2.5881,0;
Duplicates	CHEMBL5198131_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198131_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198131_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198131_p7_t0.sdf