CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191320_p7 (2533630)

Formula C₂₃H₂₉ClN₇

MW 438.98

InChIKey SICYFSSRQLHALG-TTYWSULUNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 60

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 63

Rotat_Bonds 11

Unbranched_Chain 10

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 5.52

logP 5.064

PSA 81.28

MR 128.735

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 247.8803

PM7_Total_Energy_ev -4779.18479

PM7_Electronic_Energy_ev -38065.27496

PM7_Dipole_Debye 37.71179

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.226

PM7_LUMO_Energy_ev -5.215

PM7_COSMO_Area_square_ang 491.07

PM7_COSMO_Volue_cubic_ang 533.14

PM7_Electron_Affinity_ev 5.215

PM7_Ionization_Energy_ev 10.226

PM7_Energy_Gap_ev 5.011

PM7_Global_Hardness_ev 2.5055

PM7_Global_Softness_ev 0.39912193175014965

PM7_Chemical_Potential_ev -7.7205

PM7_Electronigativity_ev 7.7205

PM7_Back_Donation_Energy_ev -0.626375

PM7_Electrophilicity_ev 11.895054929155856

OPENEYE_Name ~{N}-(7-chloroquinolin-1-ium-4-yl)-~{N}'-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)octane-1,8-diamine

SMILES c1cc(cc2c1c(cc[nH+]2)NCCCCCCCCNc3cc(nc4n3ncn4)C)Cl

Canonical_SMILES Cc1cc(NCCCCCCCCNc2cc[nH+]c3c2ccc(c3)Cl)n2c(n1)ncn2

InChI 1/C23H28ClN7/c1-17-14-22(31-23(30-17)28-16-29-31)27-12-7-5-3-2-4-6-11-25-20-10-13-26-21-15-18(24)8-9-19(20)21/h8-10,13-16,27H,2-7,11-12H2,1H3,(H,25,26)/p+1/fC23H29ClN7/h25-26H/q+1

InChI_3D 1S/C23H28ClN7/c1-17-14-22(31-23(30-17)28-16-29-31)27-12-7-5-3-2-4-6-11-25-20-10-13-26-21-15-18(24)8-9-19(20)21/h8-10,13-16,27H,2-7,11-12H2,1H3,(H,25,26)/p+1

AuxInfo 1/1/N:15,16,17,18,19,20,21,2,1,3,22,23,5,12,4,6,14,10,7,9,8,13,11,31,29,24,30,25,26,27,28/F:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCN+NNNNNNClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;;s1;s4s7;s3d7;s2d4;;;d12;s12;s14;;s16;s16;s17;s18;s19;s20;s21;s5d8;s6d11;d6;s11d14;s11s13s26;s9s22;s13s23;s10;s1;s2;s3;s4;s5;s6;s12;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s29;s30;s24;/rC:.8707,-.4993,0;;3.4805,-.0073,0;.8707,1.5185,0;3.4848,1.0014,0;7.9384,-8.0467,0;1.7371,0,0;1.7414,1.0089,0;2.6039,-.5053,0;0,1.0089,0;9.4853,-8.5588,0;11.2269,-7.5614,0;10.3618,-7.0487,0;11.2213,-8.5672,0;12.0838,-9.0732,0;6.0512,-3.5246,0;6.9144,-4.0294,0;5.188,-3.0197,0;7.7777,-4.5342,0;4.3248,-2.5149,0;8.6409,-5.039,0;3.4615,-2.0101,0;9.5041,-5.5439,0;2.6125,1.5125,0;8.5258,-8.8648,0;8.5349,-7.2354,0;10.3505,-9.0602,0;9.4909,-7.5517,0;2.5983,-1.5053,0;10.3673,-6.0487,0;-.8675,1.5063,0;.8712,-.9993,0;-.4326,-.2506,0;3.9121,-.2597,0;.8707,2.0185,0;3.9191,1.2491,0;7.4384,-8.0438,0;11.662,-7.3151,0;11.8308,-9.5045,0;12.3368,-8.642,0;12.5151,-9.3262,0;5.7988,-3.9562,0;6.3036,-3.093,0;7.1669,-3.5978,0;6.662,-4.461,0;4.9356,-3.4514,0;5.4404,-2.5881,0;8.0301,-4.1026,0;7.5253,-4.9658,0;4.0724,-2.9465,0;4.5772,-2.0833,0;8.8933,-4.6074,0;8.3885,-5.4706,0;3.2091,-2.4417,0;3.714,-1.5785,0;9.7565,-5.1122,0;9.2517,-5.9755,0;2.1639,-1.7529,0;10.8017,-5.8011,0;2.614,2.0125,0;

Duplicates CHEMBL5191320_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191320_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191320_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191320_p7.sdf

Formula	C₂₃H₂₉ClN₇
MW	438.98
InChIKey	SICYFSSRQLHALG-TTYWSULUNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	60
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	63
Rotat_Bonds	11
Unbranched_Chain	10
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	5.52
logP	5.064
PSA	81.28
MR	128.735
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	247.8803
PM7_Total_Energy_ev	-4779.18479
PM7_Electronic_Energy_ev	-38065.27496
PM7_Dipole_Debye	37.71179
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.226
PM7_LUMO_Energy_ev	-5.215
PM7_COSMO_Area_square_ang	491.07
PM7_COSMO_Volue_cubic_ang	533.14
PM7_Electron_Affinity_ev	5.215
PM7_Ionization_Energy_ev	10.226
PM7_Energy_Gap_ev	5.011
PM7_Global_Hardness_ev	2.5055
PM7_Global_Softness_ev	0.39912193175014965
PM7_Chemical_Potential_ev	-7.7205
PM7_Electronigativity_ev	7.7205
PM7_Back_Donation_Energy_ev	-0.626375
PM7_Electrophilicity_ev	11.895054929155856
OPENEYE_Name	~{N}-(7-chloroquinolin-1-ium-4-yl)-~{N}'-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)octane-1,8-diamine
SMILES	c1cc(cc2c1c(cc[nH+]2)NCCCCCCCCNc3cc(nc4n3ncn4)C)Cl
Canonical_SMILES	Cc1cc(NCCCCCCCCNc2cc[nH+]c3c2ccc(c3)Cl)n2c(n1)ncn2
InChI	1/C23H28ClN7/c1-17-14-22(31-23(30-17)28-16-29-31)27-12-7-5-3-2-4-6-11-25-20-10-13-26-21-15-18(24)8-9-19(20)21/h8-10,13-16,27H,2-7,11-12H2,1H3,(H,25,26)/p+1/fC23H29ClN7/h25-26H/q+1
InChI_3D	1S/C23H28ClN7/c1-17-14-22(31-23(30-17)28-16-29-31)27-12-7-5-3-2-4-6-11-25-20-10-13-26-21-15-18(24)8-9-19(20)21/h8-10,13-16,27H,2-7,11-12H2,1H3,(H,25,26)/p+1
AuxInfo	1/1/N:15,16,17,18,19,20,21,2,1,3,22,23,5,12,4,6,14,10,7,9,8,13,11,31,29,24,30,25,26,27,28/F:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCN+NNNNNNClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;;s1;s4s7;s3d7;s2d4;;;d12;s12;s14;;s16;s16;s17;s18;s19;s20;s21;s5d8;s6d11;d6;s11d14;s11s13s26;s9s22;s13s23;s10;s1;s2;s3;s4;s5;s6;s12;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s29;s30;s24;/rC:.8707,-.4993,0;;3.4805,-.0073,0;.8707,1.5185,0;3.4848,1.0014,0;7.9384,-8.0467,0;1.7371,0,0;1.7414,1.0089,0;2.6039,-.5053,0;0,1.0089,0;9.4853,-8.5588,0;11.2269,-7.5614,0;10.3618,-7.0487,0;11.2213,-8.5672,0;12.0838,-9.0732,0;6.0512,-3.5246,0;6.9144,-4.0294,0;5.188,-3.0197,0;7.7777,-4.5342,0;4.3248,-2.5149,0;8.6409,-5.039,0;3.4615,-2.0101,0;9.5041,-5.5439,0;2.6125,1.5125,0;8.5258,-8.8648,0;8.5349,-7.2354,0;10.3505,-9.0602,0;9.4909,-7.5517,0;2.5983,-1.5053,0;10.3673,-6.0487,0;-.8675,1.5063,0;.8712,-.9993,0;-.4326,-.2506,0;3.9121,-.2597,0;.8707,2.0185,0;3.9191,1.2491,0;7.4384,-8.0438,0;11.662,-7.3151,0;11.8308,-9.5045,0;12.3368,-8.642,0;12.5151,-9.3262,0;5.7988,-3.9562,0;6.3036,-3.093,0;7.1669,-3.5978,0;6.662,-4.461,0;4.9356,-3.4514,0;5.4404,-2.5881,0;8.0301,-4.1026,0;7.5253,-4.9658,0;4.0724,-2.9465,0;4.5772,-2.0833,0;8.8933,-4.6074,0;8.3885,-5.4706,0;3.2091,-2.4417,0;3.714,-1.5785,0;9.7565,-5.1122,0;9.2517,-5.9755,0;2.1639,-1.7529,0;10.8017,-5.8011,0;2.614,2.0125,0;
Duplicates	CHEMBL5191320_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191320_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191320_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191320_p7.sdf