CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110726_p0 (11605)

Formula C₂₅H₂₆ClN₃

MW 403.95

InChIKey LRXQEJJAWAKGAJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 29

Number_Rings 5

Number_Bonds 59

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.63

logP 5.6631

PSA 11.41

MR 131.111

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 88.72826

PM7_Total_Energy_ev -4245.87682

PM7_Electronic_Energy_ev -37028.82877

PM7_Dipole_Debye 1.36568

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.166

PM7_LUMO_Energy_ev -0.284

PM7_COSMO_Area_square_ang 419.96

PM7_COSMO_Volue_cubic_ang 499.58

PM7_Electron_Affinity_ev 0.284

PM7_Ionization_Energy_ev 8.166

PM7_Energy_Gap_ev 7.882

PM7_Global_Hardness_ev 3.941

PM7_Global_Softness_ev 0.2537427048972342

PM7_Chemical_Potential_ev -4.225

PM7_Electronigativity_ev 4.225

PM7_Back_Donation_Energy_ev -0.98525

PM7_Electrophilicity_ev 2.264732935803096

OPENEYE_Name 9-[3-[4-(2-chlorophenyl)piperazin-1-yl]propyl]carbazole

SMILES c1ccc2c(c1)c3ccccc3n2CCCN4CCN(CC4)c5ccccc5Cl

Canonical_SMILES Clc1ccccc1N1CCN(CC1)CCCn1c2ccccc2c2c1cccc2

InChI 1/C25H26ClN3/c26-22-10-3-6-13-25(22)28-18-16-27(17-19-28)14-7-15-29-23-11-4-1-8-20(23)21-9-2-5-12-24(21)29/h1-6,8-13H,7,14-19H2

InChI_3D 1S/C25H26ClN3/c26-22-10-3-6-13-25(22)28-18-16-27(17-19-28)14-7-15-29-23-11-4-1-8-20(23)21-9-2-5-12-24(21)29/h1-6,8-13H,7,14-19H2

AuxInfo 1/0/N:1,2,6,3,4,5,23,7,8,12,9,10,11,25,24,21,22,19,20,13,14,18,15,16,17,29,28,27,26/E:(1,2)(4,5)(8,9)(11,12)(16,17)(18,19)(20,21)(23,24)/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCCNNNClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;d5;s1;s2;s3;s4;s5;s6;d7;d8s13;d9s13;d10s14;d11;d12s17;;;s19;s20;;s23;s23;s15s16s24;s17s19s20;s21s22s25;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;/rC:.3065,-.9587,0;4.6229,-.9863,0;;4.9434,-.0258,0;1.5828,9.6311,0;2.4452,10.1373,0;1.2916,-1.175,0;3.631,-1.1862,0;.6786,.7423,0;4.2719,.7349,0;1.5843,8.631,0;3.3179,9.6385,0;1.9631,-.4291,0;2.9631,-.4326,0;1.6566,.5296,0;3.2835,.528,0;2.4569,8.1322,0;3.3282,8.6334,0;3.3264,6.6358,0;1.5916,6.6334,0;3.3278,5.6307,0;1.593,5.6283,0;2.4638,3.122,0;2.4652,2.122,0;2.4625,4.122,0;2.4666,1.122,0;2.4583,7.1322,0;2.4611,5.122,0;4.1964,8.1371,0;-.0302,-1.3284,0;4.954,-1.3609,0;-.4884,.107,0;5.4334,.0738,0;1.1487,9.8792,0;2.4423,10.6373,0;1.4445,-1.651,0;3.4721,-1.6603,0;.527,1.2188,0;4.4295,1.2094,0;1.152,8.3798,0;3.7491,9.8916,0;3.4959,7.1062,0;3.819,6.5501,0;1.0992,6.5464,0;1.4208,7.1033,0;3.8199,5.7191,0;3.5013,5.1617,0;1.4208,5.1589,0;1.1006,5.7154,0;1.9638,3.1213,0;2.9638,3.1227,0;2.9652,2.1227,0;1.9652,2.1213,0;1.9625,4.1213,0;2.9625,4.1227,0;

Duplicates CHEMBL110726_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110726_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110726_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110726_p0.sdf

Formula	C₂₅H₂₆ClN₃
MW	403.95
InChIKey	LRXQEJJAWAKGAJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	29
Number_Rings	5
Number_Bonds	59
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.63
logP	5.6631
PSA	11.41
MR	131.111
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	88.72826
PM7_Total_Energy_ev	-4245.87682
PM7_Electronic_Energy_ev	-37028.82877
PM7_Dipole_Debye	1.36568
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.166
PM7_LUMO_Energy_ev	-0.284
PM7_COSMO_Area_square_ang	419.96
PM7_COSMO_Volue_cubic_ang	499.58
PM7_Electron_Affinity_ev	0.284
PM7_Ionization_Energy_ev	8.166
PM7_Energy_Gap_ev	7.882
PM7_Global_Hardness_ev	3.941
PM7_Global_Softness_ev	0.2537427048972342
PM7_Chemical_Potential_ev	-4.225
PM7_Electronigativity_ev	4.225
PM7_Back_Donation_Energy_ev	-0.98525
PM7_Electrophilicity_ev	2.264732935803096
OPENEYE_Name	9-[3-[4-(2-chlorophenyl)piperazin-1-yl]propyl]carbazole
SMILES	c1ccc2c(c1)c3ccccc3n2CCCN4CCN(CC4)c5ccccc5Cl
Canonical_SMILES	Clc1ccccc1N1CCN(CC1)CCCn1c2ccccc2c2c1cccc2
InChI	1/C25H26ClN3/c26-22-10-3-6-13-25(22)28-18-16-27(17-19-28)14-7-15-29-23-11-4-1-8-20(23)21-9-2-5-12-24(21)29/h1-6,8-13H,7,14-19H2
InChI_3D	1S/C25H26ClN3/c26-22-10-3-6-13-25(22)28-18-16-27(17-19-28)14-7-15-29-23-11-4-1-8-20(23)21-9-2-5-12-24(21)29/h1-6,8-13H,7,14-19H2
AuxInfo	1/0/N:1,2,6,3,4,5,23,7,8,12,9,10,11,25,24,21,22,19,20,13,14,18,15,16,17,29,28,27,26/E:(1,2)(4,5)(8,9)(11,12)(16,17)(18,19)(20,21)(23,24)/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCCNNNClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;d5;s1;s2;s3;s4;s5;s6;d7;d8s13;d9s13;d10s14;d11;d12s17;;;s19;s20;;s23;s23;s15s16s24;s17s19s20;s21s22s25;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;/rC:.3065,-.9587,0;4.6229,-.9863,0;;4.9434,-.0258,0;1.5828,9.6311,0;2.4452,10.1373,0;1.2916,-1.175,0;3.631,-1.1862,0;.6786,.7423,0;4.2719,.7349,0;1.5843,8.631,0;3.3179,9.6385,0;1.9631,-.4291,0;2.9631,-.4326,0;1.6566,.5296,0;3.2835,.528,0;2.4569,8.1322,0;3.3282,8.6334,0;3.3264,6.6358,0;1.5916,6.6334,0;3.3278,5.6307,0;1.593,5.6283,0;2.4638,3.122,0;2.4652,2.122,0;2.4625,4.122,0;2.4666,1.122,0;2.4583,7.1322,0;2.4611,5.122,0;4.1964,8.1371,0;-.0302,-1.3284,0;4.954,-1.3609,0;-.4884,.107,0;5.4334,.0738,0;1.1487,9.8792,0;2.4423,10.6373,0;1.4445,-1.651,0;3.4721,-1.6603,0;.527,1.2188,0;4.4295,1.2094,0;1.152,8.3798,0;3.7491,9.8916,0;3.4959,7.1062,0;3.819,6.5501,0;1.0992,6.5464,0;1.4208,7.1033,0;3.8199,5.7191,0;3.5013,5.1617,0;1.4208,5.1589,0;1.1006,5.7154,0;1.9638,3.1213,0;2.9638,3.1227,0;2.9652,2.1227,0;1.9652,2.1213,0;1.9625,4.1213,0;2.9625,4.1227,0;
Duplicates	CHEMBL110726_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110726_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110726_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110726_p0.sdf