CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198131_p0_t1 (2541035)

Formula C₂₁H₁₇ClN₃O₃

MW 394.84

InChIKey KREYLXCSOLYJLF-UBNAKPGRNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 45

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 48

Rotat_Bonds 4

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.47

logP 2.6007

PSA 89.74

MR 108.939

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 147.03735

PM7_Total_Energy_ev -4511.5967

PM7_Electronic_Energy_ev -34609.85566

PM7_Dipole_Debye 12.67573

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.612

PM7_LUMO_Energy_ev -4.946

PM7_COSMO_Area_square_ang 392.78

PM7_COSMO_Volue_cubic_ang 441.79

PM7_Electron_Affinity_ev 4.946

PM7_Ionization_Energy_ev 11.612

PM7_Energy_Gap_ev 6.666

PM7_Global_Hardness_ev 3.333

PM7_Global_Softness_ev 0.3000300030003

PM7_Chemical_Potential_ev -8.279

PM7_Electronigativity_ev 8.279

PM7_Back_Donation_Energy_ev -0.83325

PM7_Electrophilicity_ev 10.282304380438044

OPENEYE_Name (3~{Z})-3-[2-[(7-chloroquinolin-1-ium-4-yl)amino]ethylimino]-7,8-dihydronaphthalene-1,2,4-trione

SMILES c1cc(cc2c1c(cc[nH+]2)NCCN=c3c(=O)c4c(c(=O)c3=O)CCC=C4)Cl

Canonical_SMILES Clc1ccc2c(c1)[nH+]ccc2NCC/N=C/1C(=O)C(=O)C2=C(C1=O)C=CCC2

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/h1,3,5-8,11H,2,4,9-10H2,(H,23,24)/p+1/fC21H17ClN3O3/h23-24H/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/h1,3,5-8,11H,2,4,9-10H2,(H,23,24)/p+1/b25-18-

AuxInfo 1/1/N:11,18,10,19,2,1,3,5,21,20,4,9,12,13,6,8,7,14,15,16,17,28,23,24,22,25,26,27/F:m/rA:45nCCCCCCCCCCCCCCCCCCCCCNN+NOOOClHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s1;s4s6;s3d6;s2d4;;d10;s10;d12;;s12s14;s13;s14s16;s11;s13s18;;s20;w14s20;s5d7;s8s21;d15;d16;d17;s9;s1;s2;s3;s4;s5;s10;s11;s18;s18;s19;s19;s20;s20;s21;s21;s23;s24;/rC:.8707,-.4993,0;;3.4805,-.0073,0;.8707,1.5185,0;3.4848,1.0014,0;1.7371,0,0;1.7414,1.0089,0;2.6039,-.5053,0;0,1.0089,0;3.4345,-6.0131,0;3.4259,-7.0179,0;4.3034,-5.518,0;5.1714,-6.0258,0;5.1824,-4.0197,0;4.3139,-4.5164,0;6.0486,-5.5342,0;6.0498,-4.5287,0;4.294,-7.5257,0;5.1705,-7.0286,0;4.3248,-2.5149,0;3.4615,-2.0101,0;5.188,-3.0197,0;2.6125,1.5125,0;2.5983,-1.5053,0;3.4515,-4.0101,0;6.9111,-6.0403,0;6.9179,-4.0322,0;-.8675,1.5063,0;.8712,-.9993,0;-.4326,-.2506,0;3.9121,-.2597,0;.8707,2.0185,0;3.9191,1.2491,0;3.0032,-5.76,0;2.9911,-7.2648,0;4.6127,-7.911,0;3.9702,-7.9067,0;5.6632,-6.9434,0;5.339,-7.4994,0;4.5772,-2.0833,0;4.0724,-2.9465,0;3.2091,-2.4417,0;3.714,-1.5785,0;2.614,2.0125,0;2.1639,-1.7529,0;

Duplicates CHEMBL5198131_p0_t1;CHEMBL5198131_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198131_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198131_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198131_p0_t1.sdf

Formula	C₂₁H₁₇ClN₃O₃
MW	394.84
InChIKey	KREYLXCSOLYJLF-UBNAKPGRNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	45
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	48
Rotat_Bonds	4
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.47
logP	2.6007
PSA	89.74
MR	108.939
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	147.03735
PM7_Total_Energy_ev	-4511.5967
PM7_Electronic_Energy_ev	-34609.85566
PM7_Dipole_Debye	12.67573
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.612
PM7_LUMO_Energy_ev	-4.946
PM7_COSMO_Area_square_ang	392.78
PM7_COSMO_Volue_cubic_ang	441.79
PM7_Electron_Affinity_ev	4.946
PM7_Ionization_Energy_ev	11.612
PM7_Energy_Gap_ev	6.666
PM7_Global_Hardness_ev	3.333
PM7_Global_Softness_ev	0.3000300030003
PM7_Chemical_Potential_ev	-8.279
PM7_Electronigativity_ev	8.279
PM7_Back_Donation_Energy_ev	-0.83325
PM7_Electrophilicity_ev	10.282304380438044
OPENEYE_Name	(3~{Z})-3-[2-[(7-chloroquinolin-1-ium-4-yl)amino]ethylimino]-7,8-dihydronaphthalene-1,2,4-trione
SMILES	c1cc(cc2c1c(cc[nH+]2)NCCN=c3c(=O)c4c(c(=O)c3=O)CCC=C4)Cl
Canonical_SMILES	Clc1ccc2c(c1)[nH+]ccc2NCC/N=C/1C(=O)C(=O)C2=C(C1=O)C=CCC2
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/h1,3,5-8,11H,2,4,9-10H2,(H,23,24)/p+1/fC21H17ClN3O3/h23-24H/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/h1,3,5-8,11H,2,4,9-10H2,(H,23,24)/p+1/b25-18-
AuxInfo	1/1/N:11,18,10,19,2,1,3,5,21,20,4,9,12,13,6,8,7,14,15,16,17,28,23,24,22,25,26,27/F:m/rA:45nCCCCCCCCCCCCCCCCCCCCCNN+NOOOClHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s1;s4s6;s3d6;s2d4;;d10;s10;d12;;s12s14;s13;s14s16;s11;s13s18;;s20;w14s20;s5d7;s8s21;d15;d16;d17;s9;s1;s2;s3;s4;s5;s10;s11;s18;s18;s19;s19;s20;s20;s21;s21;s23;s24;/rC:.8707,-.4993,0;;3.4805,-.0073,0;.8707,1.5185,0;3.4848,1.0014,0;1.7371,0,0;1.7414,1.0089,0;2.6039,-.5053,0;0,1.0089,0;3.4345,-6.0131,0;3.4259,-7.0179,0;4.3034,-5.518,0;5.1714,-6.0258,0;5.1824,-4.0197,0;4.3139,-4.5164,0;6.0486,-5.5342,0;6.0498,-4.5287,0;4.294,-7.5257,0;5.1705,-7.0286,0;4.3248,-2.5149,0;3.4615,-2.0101,0;5.188,-3.0197,0;2.6125,1.5125,0;2.5983,-1.5053,0;3.4515,-4.0101,0;6.9111,-6.0403,0;6.9179,-4.0322,0;-.8675,1.5063,0;.8712,-.9993,0;-.4326,-.2506,0;3.9121,-.2597,0;.8707,2.0185,0;3.9191,1.2491,0;3.0032,-5.76,0;2.9911,-7.2648,0;4.6127,-7.911,0;3.9702,-7.9067,0;5.6632,-6.9434,0;5.339,-7.4994,0;4.5772,-2.0833,0;4.0724,-2.9465,0;3.2091,-2.4417,0;3.714,-1.5785,0;2.614,2.0125,0;2.1639,-1.7529,0;
Duplicates	CHEMBL5198131_p0_t1;CHEMBL5198131_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198131_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198131_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198131_p0_t1.sdf