CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192376_p7 (2534749)

Formula C₂₁H₂₆ClN₄

MW 369.92

InChIKey XMGRIYNJIZUUKP-JCULARSQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 52

Number_Heavy_Atoms 26

Number_Rings 5

Number_Bonds 56

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 4.89

logP 5.0413

PSA 36.36

MR 117.753

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 197.24146

PM7_Total_Energy_ev -3935.42556

PM7_Electronic_Energy_ev -33350.76209

PM7_Dipole_Debye 24.22809

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.478

PM7_LUMO_Energy_ev -3.661

PM7_COSMO_Area_square_ang 385.4

PM7_COSMO_Volue_cubic_ang 448.07

PM7_Electron_Affinity_ev 3.661

PM7_Ionization_Energy_ev 10.478

PM7_Energy_Gap_ev 6.817

PM7_Global_Hardness_ev 3.4085

PM7_Global_Softness_ev 0.29338418659234267

PM7_Chemical_Potential_ev -7.0695

PM7_Electronigativity_ev 7.0695

PM7_Back_Donation_Energy_ev -0.852125

PM7_Electrophilicity_ev 7.331352537773214

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

SMILES c1cc(cc2c1[nH]c3c2ccnc3N4CCC(CC4)[NH+]5CCCCC5)Cl

Canonical_SMILES Clc1ccc2c(c1)c1ccnc(c1[nH]2)N1CCC(CC1)[NH+]1CCCCC1

InChI 1/C21H25ClN4/c22-15-4-5-19-18(14-15)17-6-9-23-21(20(17)24-19)26-12-7-16(8-13-26)25-10-2-1-3-11-25/h4-6,9,14,16,24H,1-3,7-8,10-13H2/p+1/fC21H26ClN4/h25H/q+1

InChI_3D 1S/C21H25ClN4/c22-15-4-5-19-18(14-15)17-6-9-23-21(20(17)24-19)26-12-7-16(8-13-26)25-10-2-1-3-11-25/h4-6,9,14,16,24H,1-3,7-8,10-13H2/p+1

AuxInfo 1/1/N:12,13,14,2,1,3,15,16,5,17,18,19,20,4,10,21,6,7,8,9,11,26,22,23,25,24/E:(2,3)(7,8)(10,11)(12,13)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCNNNN+ClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s3;s4s6;s1d7;d6;s2d4;s9;;s12;s12;;;s13;s14;s15;s16;s15s16;s5d11;s8s9;s11s19s20;s17s18s21;s10;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s23;s25;/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;4.8475,8.1016,0;5.5171,7.3588,0;3.8682,7.8987,0;5.5488,3.8274,0;3.8984,4.3624,0;5.2043,6.4035,0;3.5554,6.9434,0;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;4.6616,8.5657,0;5.2718,8.366,0;5.825,7.7527,0;5.9583,7.1235,0;3.3733,7.9699,0;3.8529,8.3984,0;5.8556,4.2222,0;5.9907,3.5934,0;3.4033,4.4322,0;3.8815,4.8622,0;5.6994,6.3338,0;5.2226,5.9039,0;3.2452,6.5513,0;3.115,7.18,0;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;3.7968,5.9278,0;

Duplicates CHEMBL5192376_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192376_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192376_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192376_p7.sdf

Formula	C₂₁H₂₆ClN₄
MW	369.92
InChIKey	XMGRIYNJIZUUKP-JCULARSQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	52
Number_Heavy_Atoms	26
Number_Rings	5
Number_Bonds	56
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	4.89
logP	5.0413
PSA	36.36
MR	117.753
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	197.24146
PM7_Total_Energy_ev	-3935.42556
PM7_Electronic_Energy_ev	-33350.76209
PM7_Dipole_Debye	24.22809
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.478
PM7_LUMO_Energy_ev	-3.661
PM7_COSMO_Area_square_ang	385.4
PM7_COSMO_Volue_cubic_ang	448.07
PM7_Electron_Affinity_ev	3.661
PM7_Ionization_Energy_ev	10.478
PM7_Energy_Gap_ev	6.817
PM7_Global_Hardness_ev	3.4085
PM7_Global_Softness_ev	0.29338418659234267
PM7_Chemical_Potential_ev	-7.0695
PM7_Electronigativity_ev	7.0695
PM7_Back_Donation_Energy_ev	-0.852125
PM7_Electrophilicity_ev	7.331352537773214
OPENEYE_Name	6-chloro-1-(4-piperidin-1-ium-1-yl-1-piperidyl)-9~{H}-pyrido[3,4-b]indole
SMILES	c1cc(cc2c1[nH]c3c2ccnc3N4CCC(CC4)[NH+]5CCCCC5)Cl
Canonical_SMILES	Clc1ccc2c(c1)c1ccnc(c1[nH]2)N1CCC(CC1)[NH+]1CCCCC1
InChI	1/C21H25ClN4/c22-15-4-5-19-18(14-15)17-6-9-23-21(20(17)24-19)26-12-7-16(8-13-26)25-10-2-1-3-11-25/h4-6,9,14,16,24H,1-3,7-8,10-13H2/p+1/fC21H26ClN4/h25H/q+1
InChI_3D	1S/C21H25ClN4/c22-15-4-5-19-18(14-15)17-6-9-23-21(20(17)24-19)26-12-7-16(8-13-26)25-10-2-1-3-11-25/h4-6,9,14,16,24H,1-3,7-8,10-13H2/p+1
AuxInfo	1/1/N:12,13,14,2,1,3,15,16,5,17,18,19,20,4,10,21,6,7,8,9,11,26,22,23,25,24/E:(2,3)(7,8)(10,11)(12,13)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCNNNN+ClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s3;s4s6;s1d7;d6;s2d4;s9;;s12;s12;;;s13;s14;s15;s16;s15s16;s5d11;s8s9;s11s19s20;s17s18s21;s10;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s23;s25;/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;4.8475,8.1016,0;5.5171,7.3588,0;3.8682,7.8987,0;5.5488,3.8274,0;3.8984,4.3624,0;5.2043,6.4035,0;3.5554,6.9434,0;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;4.6616,8.5657,0;5.2718,8.366,0;5.825,7.7527,0;5.9583,7.1235,0;3.3733,7.9699,0;3.8529,8.3984,0;5.8556,4.2222,0;5.9907,3.5934,0;3.4033,4.4322,0;3.8815,4.8622,0;5.6994,6.3338,0;5.2226,5.9039,0;3.2452,6.5513,0;3.115,7.18,0;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;3.7968,5.9278,0;
Duplicates	CHEMBL5192376_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192376_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192376_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192376_p7.sdf