CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191032_p0 (2533307)

Formula C₂₀H₂₉ClN₄

MW 360.93

InChIKey QZIUCDFHGSCZNY-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 56

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.6

logP 3.911

PSA 31.4

MR 115.637

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 33.34541

PM7_Total_Energy_ev -3859.40143

PM7_Electronic_Energy_ev -32964.40842

PM7_Dipole_Debye 7.25972

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.564

PM7_LUMO_Energy_ev -0.901

PM7_COSMO_Area_square_ang 397.9

PM7_COSMO_Volue_cubic_ang 463.69

PM7_Electron_Affinity_ev 0.901

PM7_Ionization_Energy_ev 8.564

PM7_Energy_Gap_ev 7.663

PM7_Global_Hardness_ev 3.8315

PM7_Global_Softness_ev 0.26099438862064467

PM7_Chemical_Potential_ev -4.7325

PM7_Electronigativity_ev 4.7325

PM7_Back_Donation_Energy_ev -0.957875

PM7_Electrophilicity_ev 2.922687752838314

OPENEYE_Name 7-chloro-~{N}-[(1~{S})-3-methyl-1-[(4-methylpiperazin-1-yl)methyl]butyl]quinolin-4-amine

SMILES c1cc(cc2c1c(ccn2)NC(CC(C)C)CN3CCN(CC3)C)Cl

Canonical_SMILES CC(C[C@H](Nc1ccnc2c1ccc(c2)Cl)CN1CCN(CC1)C)C

InChI 1/C20H29ClN4/c1-15(2)12-17(14-25-10-8-24(3)9-11-25)23-19-6-7-22-20-13-16(21)4-5-18(19)20/h4-7,13,15,17H,8-12,14H2,1-3H3,(H,22,23)/f/h23H

InChI_3D 1S/C20H29ClN4/c1-15(2)12-17(14-25-10-8-24(3)9-11-25)23-19-6-7-22-20-13-16(21)4-5-18(19)20/h4-7,13,15,17H,8-12,14H2,1-3H3,(H,22,23)/t17-/m0/s1

AuxInfo 1/1/N:14,15,16,2,1,3,5,10,11,12,13,17,4,18,19,9,20,6,8,7,25,21,24,22,23/E:(1,2)(8,9)(10,11)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCNNNNClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s1;s4s6;s3d6;s2d4;;;s10;s11;;;;;;s14s15s17;s17s18;s5d7;s10s11s16;s12s13s18;s8s20;s9;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s20;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;6.0558,-4.5321,0;6.9316,-3.0346,0;5.1882,-4.0247,0;6.064,-2.5272,0;3.3151,-4.2414,0;1.9471,-4.5998,0;7.7865,-4.5394,0;2.9567,-2.8733,0;4.3248,-2.5149,0;2.4519,-3.7366,0;3.4615,-2.0101,0;2.6125,1.5125,0;6.9232,-4.0345,0;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;6.3758,-4.9163,0;5.7327,-4.9136,0;7.1056,-2.5659,0;7.4233,-3.1251,0;5.0155,-4.4939,0;4.6959,-3.937,0;5.7462,-2.1411,0;6.3882,-2.1466,0;3.0627,-4.673,0;3.5675,-3.8098,0;3.7467,-4.4938,0;1.5155,-4.3474,0;2.3787,-4.8522,0;1.6947,-5.0314,0;8.0389,-4.1077,0;7.5341,-4.971,0;8.2181,-4.7918,0;3.3883,-3.1257,0;2.5251,-2.6209,0;4.0724,-2.9465,0;4.5772,-2.0833,0;2.0203,-3.4841,0;3.714,-1.5785,0;2.1639,-1.7529,0;

Duplicates CHEMBL5191032_p0;CHEMBL5205093_m2_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191032_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191032_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191032_p0.sdf

Formula	C₂₀H₂₉ClN₄
MW	360.93
InChIKey	QZIUCDFHGSCZNY-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	56
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.6
logP	3.911
PSA	31.4
MR	115.637
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	33.34541
PM7_Total_Energy_ev	-3859.40143
PM7_Electronic_Energy_ev	-32964.40842
PM7_Dipole_Debye	7.25972
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.564
PM7_LUMO_Energy_ev	-0.901
PM7_COSMO_Area_square_ang	397.9
PM7_COSMO_Volue_cubic_ang	463.69
PM7_Electron_Affinity_ev	0.901
PM7_Ionization_Energy_ev	8.564
PM7_Energy_Gap_ev	7.663
PM7_Global_Hardness_ev	3.8315
PM7_Global_Softness_ev	0.26099438862064467
PM7_Chemical_Potential_ev	-4.7325
PM7_Electronigativity_ev	4.7325
PM7_Back_Donation_Energy_ev	-0.957875
PM7_Electrophilicity_ev	2.922687752838314
OPENEYE_Name	7-chloro-~{N}-[(1~{S})-3-methyl-1-[(4-methylpiperazin-1-yl)methyl]butyl]quinolin-4-amine
SMILES	c1cc(cc2c1c(ccn2)NC(CC(C)C)CN3CCN(CC3)C)Cl
Canonical_SMILES	CC(C[C@H](Nc1ccnc2c1ccc(c2)Cl)CN1CCN(CC1)C)C
InChI	1/C20H29ClN4/c1-15(2)12-17(14-25-10-8-24(3)9-11-25)23-19-6-7-22-20-13-16(21)4-5-18(19)20/h4-7,13,15,17H,8-12,14H2,1-3H3,(H,22,23)/f/h23H
InChI_3D	1S/C20H29ClN4/c1-15(2)12-17(14-25-10-8-24(3)9-11-25)23-19-6-7-22-20-13-16(21)4-5-18(19)20/h4-7,13,15,17H,8-12,14H2,1-3H3,(H,22,23)/t17-/m0/s1
AuxInfo	1/1/N:14,15,16,2,1,3,5,10,11,12,13,17,4,18,19,9,20,6,8,7,25,21,24,22,23/E:(1,2)(8,9)(10,11)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCNNNNClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s1;s4s6;s3d6;s2d4;;;s10;s11;;;;;;s14s15s17;s17s18;s5d7;s10s11s16;s12s13s18;s8s20;s9;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s20;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;6.0558,-4.5321,0;6.9316,-3.0346,0;5.1882,-4.0247,0;6.064,-2.5272,0;3.3151,-4.2414,0;1.9471,-4.5998,0;7.7865,-4.5394,0;2.9567,-2.8733,0;4.3248,-2.5149,0;2.4519,-3.7366,0;3.4615,-2.0101,0;2.6125,1.5125,0;6.9232,-4.0345,0;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;6.3758,-4.9163,0;5.7327,-4.9136,0;7.1056,-2.5659,0;7.4233,-3.1251,0;5.0155,-4.4939,0;4.6959,-3.937,0;5.7462,-2.1411,0;6.3882,-2.1466,0;3.0627,-4.673,0;3.5675,-3.8098,0;3.7467,-4.4938,0;1.5155,-4.3474,0;2.3787,-4.8522,0;1.6947,-5.0314,0;8.0389,-4.1077,0;7.5341,-4.971,0;8.2181,-4.7918,0;3.3883,-3.1257,0;2.5251,-2.6209,0;4.0724,-2.9465,0;4.5772,-2.0833,0;2.0203,-3.4841,0;3.714,-1.5785,0;2.1639,-1.7529,0;
Duplicates	CHEMBL5191032_p0;CHEMBL5205093_m2_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191032_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191032_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191032_p0.sdf