CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187727_p7 (2529660)

Formula C₂₀H₂₄ClN₄

MW 355.89

InChIKey VKMYGGYDRQONRY-HXHASARENA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 49

Number_Heavy_Atoms 25

Number_Rings 5

Number_Bonds 53

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.4

logP 4.6512

PSA 36.36

MR 112.946

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 206.7643

PM7_Total_Energy_ev -3785.28649

PM7_Electronic_Energy_ev -31267.23494

PM7_Dipole_Debye 25.42925

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.485

PM7_LUMO_Energy_ev -3.707

PM7_COSMO_Area_square_ang 371.62

PM7_COSMO_Volue_cubic_ang 429.75

PM7_Electron_Affinity_ev 3.707

PM7_Ionization_Energy_ev 10.485

PM7_Energy_Gap_ev 6.778

PM7_Global_Hardness_ev 3.389

PM7_Global_Softness_ev 0.29507229271171437

PM7_Chemical_Potential_ev -7.096

PM7_Electronigativity_ev 7.096

PM7_Back_Donation_Energy_ev -0.84725

PM7_Electrophilicity_ev 7.42891944526409

OPENEYE_Name 6-chloro-1-(4-pyrrolidin-1-ium-1-yl-1-piperidyl)-9~{H}-pyrido[3,4-b]indole

SMILES c1cc(cc2c1[nH]c3c2ccnc3N4CCC(CC4)[NH+]5CCCC5)Cl

Canonical_SMILES Clc1ccc2c(c1)c1ccnc(c1[nH]2)N1CCC(CC1)[NH+]1CCCC1

InChI 1/C20H23ClN4/c21-14-3-4-18-17(13-14)16-5-8-22-20(19(16)23-18)25-11-6-15(7-12-25)24-9-1-2-10-24/h3-5,8,13,15,23H,1-2,6-7,9-12H2/p+1/fC20H24ClN4/h24H/q+1

InChI_3D 1S/C20H23ClN4/c21-14-3-4-18-17(13-14)16-5-8-22-20(19(16)23-18)25-11-6-15(7-12-25)24-9-1-2-10-24/h3-5,8,13,15,23H,1-2,6-7,9-12H2/p+1

AuxInfo 1/1/N:12,13,2,1,3,14,15,5,16,17,18,19,4,10,20,6,7,8,9,11,25,21,22,24,23/E:(1,2)(6,7)(9,10)(11,12)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCCNNNN+ClHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s3;s4s6;s1d7;d6;s2d4;s9;;s12;;;s12;s13;s14;s15;s14s15;s5d11;s8s9;s11s18s19;s16s17s20;s10;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s22;s24;/rC:.3605,1.7075,0;-.3143,.9606,0;3.3258,-.2052,0;.9816,-.2059,0;4.3095,.0013,0;2.6563,.5419,0;1.6513,.5386,0;1.3429,1.4971,0;2.9705,1.497,0;;3.9487,1.7045,0;5.2232,7.4668,0;4.283,7.8116,0;5.5488,3.8274,0;3.8984,4.3624,0;5.1833,6.4677,0;3.6625,7.0254,0;5.2388,2.8712,0;3.5884,3.4062,0;4.877,4.5682,0;4.6201,.9615,0;2.1552,2.0893,0;4.2571,2.6558,0;4.2219,6.191,0;-.6674,-.7447,0;.2068,2.1833,0;-.8034,1.0645,0;3.1701,-.6804,0;1.1369,-.6812,0;4.6438,-.3705,0;5.3458,7.9515,0;5.7181,7.3951,0;3.86,8.0783,0;4.5036,8.2603,0;5.8556,4.2222,0;5.9907,3.5934,0;3.4033,4.4322,0;3.8815,4.8622,0;5.6822,6.501,0;5.2696,5.9752,0;3.2784,6.7053,0;3.3043,7.3742,0;5.7342,2.8029,0;5.2586,2.3716,0;3.2793,3.0132,0;3.1472,3.6415,0;5.3006,4.8339,0;2.1548,2.5893,0;3.7801,5.9569,0;

Duplicates CHEMBL5187727_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187727_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187727_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187727_p7.sdf

Formula	C₂₀H₂₄ClN₄
MW	355.89
InChIKey	VKMYGGYDRQONRY-HXHASARENA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	49
Number_Heavy_Atoms	25
Number_Rings	5
Number_Bonds	53
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.4
logP	4.6512
PSA	36.36
MR	112.946
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	206.7643
PM7_Total_Energy_ev	-3785.28649
PM7_Electronic_Energy_ev	-31267.23494
PM7_Dipole_Debye	25.42925
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.485
PM7_LUMO_Energy_ev	-3.707
PM7_COSMO_Area_square_ang	371.62
PM7_COSMO_Volue_cubic_ang	429.75
PM7_Electron_Affinity_ev	3.707
PM7_Ionization_Energy_ev	10.485
PM7_Energy_Gap_ev	6.778
PM7_Global_Hardness_ev	3.389
PM7_Global_Softness_ev	0.29507229271171437
PM7_Chemical_Potential_ev	-7.096
PM7_Electronigativity_ev	7.096
PM7_Back_Donation_Energy_ev	-0.84725
PM7_Electrophilicity_ev	7.42891944526409
OPENEYE_Name	6-chloro-1-(4-pyrrolidin-1-ium-1-yl-1-piperidyl)-9~{H}-pyrido[3,4-b]indole
SMILES	c1cc(cc2c1[nH]c3c2ccnc3N4CCC(CC4)[NH+]5CCCC5)Cl
Canonical_SMILES	Clc1ccc2c(c1)c1ccnc(c1[nH]2)N1CCC(CC1)[NH+]1CCCC1
InChI	1/C20H23ClN4/c21-14-3-4-18-17(13-14)16-5-8-22-20(19(16)23-18)25-11-6-15(7-12-25)24-9-1-2-10-24/h3-5,8,13,15,23H,1-2,6-7,9-12H2/p+1/fC20H24ClN4/h24H/q+1
InChI_3D	1S/C20H23ClN4/c21-14-3-4-18-17(13-14)16-5-8-22-20(19(16)23-18)25-11-6-15(7-12-25)24-9-1-2-10-24/h3-5,8,13,15,23H,1-2,6-7,9-12H2/p+1
AuxInfo	1/1/N:12,13,2,1,3,14,15,5,16,17,18,19,4,10,20,6,7,8,9,11,25,21,22,24,23/E:(1,2)(6,7)(9,10)(11,12)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCCNNNN+ClHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s3;s4s6;s1d7;d6;s2d4;s9;;s12;;;s12;s13;s14;s15;s14s15;s5d11;s8s9;s11s18s19;s16s17s20;s10;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s22;s24;/rC:.3605,1.7075,0;-.3143,.9606,0;3.3258,-.2052,0;.9816,-.2059,0;4.3095,.0013,0;2.6563,.5419,0;1.6513,.5386,0;1.3429,1.4971,0;2.9705,1.497,0;;3.9487,1.7045,0;5.2232,7.4668,0;4.283,7.8116,0;5.5488,3.8274,0;3.8984,4.3624,0;5.1833,6.4677,0;3.6625,7.0254,0;5.2388,2.8712,0;3.5884,3.4062,0;4.877,4.5682,0;4.6201,.9615,0;2.1552,2.0893,0;4.2571,2.6558,0;4.2219,6.191,0;-.6674,-.7447,0;.2068,2.1833,0;-.8034,1.0645,0;3.1701,-.6804,0;1.1369,-.6812,0;4.6438,-.3705,0;5.3458,7.9515,0;5.7181,7.3951,0;3.86,8.0783,0;4.5036,8.2603,0;5.8556,4.2222,0;5.9907,3.5934,0;3.4033,4.4322,0;3.8815,4.8622,0;5.6822,6.501,0;5.2696,5.9752,0;3.2784,6.7053,0;3.3043,7.3742,0;5.7342,2.8029,0;5.2586,2.3716,0;3.2793,3.0132,0;3.1472,3.6415,0;5.3006,4.8339,0;2.1548,2.5893,0;3.7801,5.9569,0;
Duplicates	CHEMBL5187727_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187727_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187727_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187727_p7.sdf