CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189979_s0_p0 (2532132)

Formula C₁₈H₂₄ClN₃

MW 317.86

InChIKey OJYIZHQNMUOKPG-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.09

logP 4.4314

PSA 28.16

MR 99.2117

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 26.28619

PM7_Total_Energy_ev -3360.39938

PM7_Electronic_Energy_ev -26162.12768

PM7_Dipole_Debye 6.26709

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.569

PM7_LUMO_Energy_ev -0.903

PM7_COSMO_Area_square_ang 352.68

PM7_COSMO_Volue_cubic_ang 399.72

PM7_Electron_Affinity_ev 0.903

PM7_Ionization_Energy_ev 8.569

PM7_Energy_Gap_ev 7.666

PM7_Global_Hardness_ev 3.833

PM7_Global_Softness_ev 0.26089225150013046

PM7_Chemical_Potential_ev -4.736

PM7_Electronigativity_ev 4.736

PM7_Back_Donation_Energy_ev -0.95825

PM7_Electrophilicity_ev 2.9258669449517347

OPENEYE_Name 7-chloro-~{N}-[(1~{S})-1-methyl-2-[(1~{R},3~{S})-3-methyl-1-piperidyl]ethyl]quinolin-4-amine

SMILES c1cc(cc2c1c(ccn2)NC(C)CN3CCCC(C3)C)Cl

Canonical_SMILES C[C@H]1CCCN(C1)C[C@@H](Nc1ccnc2c1ccc(c2)Cl)C

InChI 1/C18H24ClN3/c1-13-4-3-9-22(11-13)12-14(2)21-17-7-8-20-18-10-15(19)5-6-16(17)18/h5-8,10,13-14H,3-4,9,11-12H2,1-2H3,(H,20,21)/f/h21H

InChI_3D 1S/C18H24ClN3/c1-13-4-3-9-22(11-13)12-14(2)21-17-7-8-20-18-10-15(19)5-6-16(17)18/h5-8,10,13-14H,3-4,9,11-12H2,1-2H3,(H,20,21)/t13-,14-/m0/s1

AuxInfo 1/1/N:15,16,10,11,2,1,3,5,12,4,13,17,14,18,9,6,8,7,22,19,21,20/F:m/rA:46cCCCCCCCCCCCCCCCCCCNNNClHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s1;s4s6;s3d6;s2d4;;s10;s10;;s11s13;s14;;;s16s17;s5d7;s12s13s17;s8s18;s9;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s21;/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;6.056,-4.5323,0;6.9234,-4.0346,0;5.1883,-4.0249,0;6.0642,-2.5272,0;6.9319,-3.0346,0;8.653,-3.3515,0;2.9567,-2.8733,0;4.3248,-2.5149,0;3.4615,-2.0101,0;2.6125,1.5125,0;5.188,-3.0197,0;2.5983,-1.5053,0;-.8675,1.5063,0;.8712,-.9993,0;-.4326,-.2506,0;3.9121,-.2597,0;.8707,2.0185,0;3.9191,1.2491,0;6.376,-4.9165,0;5.7329,-4.9139,0;7.4164,-3.951,0;7.0923,-4.5053,0;5.0156,-4.4941,0;4.6961,-3.9373,0;5.7464,-2.1411,0;6.3885,-2.1466,0;7.106,-2.5659,0;8.5625,-3.8432,0;8.7435,-2.8597,0;9.1447,-3.442,0;2.5251,-2.6209,0;3.3883,-3.1257,0;2.7043,-3.3049,0;4.5772,-2.0833,0;4.0724,-2.9465,0;3.714,-1.5785,0;2.1639,-1.7529,0;

Duplicates CHEMBL5189979_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189979_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189979_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189979_s0_p0.sdf

Formula	C₁₈H₂₄ClN₃
MW	317.86
InChIKey	OJYIZHQNMUOKPG-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.09
logP	4.4314
PSA	28.16
MR	99.2117
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	26.28619
PM7_Total_Energy_ev	-3360.39938
PM7_Electronic_Energy_ev	-26162.12768
PM7_Dipole_Debye	6.26709
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.569
PM7_LUMO_Energy_ev	-0.903
PM7_COSMO_Area_square_ang	352.68
PM7_COSMO_Volue_cubic_ang	399.72
PM7_Electron_Affinity_ev	0.903
PM7_Ionization_Energy_ev	8.569
PM7_Energy_Gap_ev	7.666
PM7_Global_Hardness_ev	3.833
PM7_Global_Softness_ev	0.26089225150013046
PM7_Chemical_Potential_ev	-4.736
PM7_Electronigativity_ev	4.736
PM7_Back_Donation_Energy_ev	-0.95825
PM7_Electrophilicity_ev	2.9258669449517347
OPENEYE_Name	7-chloro-~{N}-[(1~{S})-1-methyl-2-[(1~{R},3~{S})-3-methyl-1-piperidyl]ethyl]quinolin-4-amine
SMILES	c1cc(cc2c1c(ccn2)NC(C)CN3CCCC(C3)C)Cl
Canonical_SMILES	C[C@H]1CCCN(C1)C[C@@H](Nc1ccnc2c1ccc(c2)Cl)C
InChI	1/C18H24ClN3/c1-13-4-3-9-22(11-13)12-14(2)21-17-7-8-20-18-10-15(19)5-6-16(17)18/h5-8,10,13-14H,3-4,9,11-12H2,1-2H3,(H,20,21)/f/h21H
InChI_3D	1S/C18H24ClN3/c1-13-4-3-9-22(11-13)12-14(2)21-17-7-8-20-18-10-15(19)5-6-16(17)18/h5-8,10,13-14H,3-4,9,11-12H2,1-2H3,(H,20,21)/t13-,14-/m0/s1
AuxInfo	1/1/N:15,16,10,11,2,1,3,5,12,4,13,17,14,18,9,6,8,7,22,19,21,20/F:m/rA:46cCCCCCCCCCCCCCCCCCCNNNClHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s1;s4s6;s3d6;s2d4;;s10;s10;;s11s13;s14;;;s16s17;s5d7;s12s13s17;s8s18;s9;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s21;/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;6.056,-4.5323,0;6.9234,-4.0346,0;5.1883,-4.0249,0;6.0642,-2.5272,0;6.9319,-3.0346,0;8.653,-3.3515,0;2.9567,-2.8733,0;4.3248,-2.5149,0;3.4615,-2.0101,0;2.6125,1.5125,0;5.188,-3.0197,0;2.5983,-1.5053,0;-.8675,1.5063,0;.8712,-.9993,0;-.4326,-.2506,0;3.9121,-.2597,0;.8707,2.0185,0;3.9191,1.2491,0;6.376,-4.9165,0;5.7329,-4.9139,0;7.4164,-3.951,0;7.0923,-4.5053,0;5.0156,-4.4941,0;4.6961,-3.9373,0;5.7464,-2.1411,0;6.3885,-2.1466,0;7.106,-2.5659,0;8.5625,-3.8432,0;8.7435,-2.8597,0;9.1447,-3.442,0;2.5251,-2.6209,0;3.3883,-3.1257,0;2.7043,-3.3049,0;4.5772,-2.0833,0;4.0724,-2.9465,0;3.714,-1.5785,0;2.1639,-1.7529,0;
Duplicates	CHEMBL5189979_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189979_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189979_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189979_s0_p0.sdf