CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192376_p0 (2534748)

Formula C₂₁H₂₅ClN₄

MW 368.91

InChIKey XMGRIYNJIZUUKP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 26

Number_Rings 5

Number_Bonds 55

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.89

logP 4.8271

PSA 35.16

MR 116.791

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 63.12382

PM7_Total_Energy_ev -3927.92246

PM7_Electronic_Energy_ev -32936.40164

PM7_Dipole_Debye 4.19511

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.32

PM7_LUMO_Energy_ev -0.829

PM7_COSMO_Area_square_ang 383.97

PM7_COSMO_Volue_cubic_ang 444.25

PM7_Electron_Affinity_ev 0.829

PM7_Ionization_Energy_ev 8.32

PM7_Energy_Gap_ev 7.491

PM7_Global_Hardness_ev 3.7455

PM7_Global_Softness_ev 0.2669870511280203

PM7_Chemical_Potential_ev -4.5745

PM7_Electronigativity_ev 4.5745

PM7_Back_Donation_Energy_ev -0.936375

PM7_Electrophilicity_ev 2.793492224002136

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

SMILES c1cc(cc2c1[nH]c3c2ccnc3N4CCC(CC4)N5CCCCC5)Cl

Canonical_SMILES Clc1ccc2c(c1)c1ccnc(c1[nH]2)N1CCC(CC1)N1CCCCC1

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

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

AuxInfo 1/0/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)/rA:51nCCCCCCCCCCCCCCCCCCCCCNNNNClHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;3.4693,8.0552,0;4.46,7.9186,0;2.8511,7.2691,0;5.5488,3.8274,0;3.8984,4.3624,0;4.8363,6.9865,0;3.2274,6.337,0;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;3.0281,8.2905,0;3.6235,8.5308,0;4.4417,8.4183,0;4.949,8.0229,0;2.4268,7.0047,0;2.5174,7.6414,0;5.8556,4.2222,0;5.9907,3.5934,0;3.4033,4.4322,0;3.8815,4.8622,0;5.2599,7.2522,0;5.1722,6.6161,0;3.2428,5.8372,0;2.7381,6.2341,0;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;

Duplicates CHEMBL5192376_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192376_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192376_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192376_p0.sdf

Formula	C₂₁H₂₅ClN₄
MW	368.91
InChIKey	XMGRIYNJIZUUKP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	26
Number_Rings	5
Number_Bonds	55
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.89
logP	4.8271
PSA	35.16
MR	116.791
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	63.12382
PM7_Total_Energy_ev	-3927.92246
PM7_Electronic_Energy_ev	-32936.40164
PM7_Dipole_Debye	4.19511
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.32
PM7_LUMO_Energy_ev	-0.829
PM7_COSMO_Area_square_ang	383.97
PM7_COSMO_Volue_cubic_ang	444.25
PM7_Electron_Affinity_ev	0.829
PM7_Ionization_Energy_ev	8.32
PM7_Energy_Gap_ev	7.491
PM7_Global_Hardness_ev	3.7455
PM7_Global_Softness_ev	0.2669870511280203
PM7_Chemical_Potential_ev	-4.5745
PM7_Electronigativity_ev	4.5745
PM7_Back_Donation_Energy_ev	-0.936375
PM7_Electrophilicity_ev	2.793492224002136
OPENEYE_Name	6-chloro-1-[4-(1-piperidyl)-1-piperidyl]-9~{H}-pyrido[3,4-b]indole
SMILES	c1cc(cc2c1[nH]c3c2ccnc3N4CCC(CC4)N5CCCCC5)Cl
Canonical_SMILES	Clc1ccc2c(c1)c1ccnc(c1[nH]2)N1CCC(CC1)N1CCCCC1
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
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
AuxInfo	1/0/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)/rA:51nCCCCCCCCCCCCCCCCCCCCCNNNNClHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;3.4693,8.0552,0;4.46,7.9186,0;2.8511,7.2691,0;5.5488,3.8274,0;3.8984,4.3624,0;4.8363,6.9865,0;3.2274,6.337,0;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;3.0281,8.2905,0;3.6235,8.5308,0;4.4417,8.4183,0;4.949,8.0229,0;2.4268,7.0047,0;2.5174,7.6414,0;5.8556,4.2222,0;5.9907,3.5934,0;3.4033,4.4322,0;3.8815,4.8622,0;5.2599,7.2522,0;5.1722,6.6161,0;3.2428,5.8372,0;2.7381,6.2341,0;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;
Duplicates	CHEMBL5192376_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192376_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192376_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192376_p0.sdf