CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103984_p0 (4102)

Formula C₂₅H₂₉Cl₂N₃O

MW 458.43

InChIKey DKPSOKZCQJXNEF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 63

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.25

logP 5.5131

PSA 28.48

MR 138.593

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -6.89599

PM7_Total_Energy_ev -4849.95707

PM7_Electronic_Energy_ev -43637.27431

PM7_Dipole_Debye 5.16002

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.51

PM7_LUMO_Energy_ev -0.632

PM7_COSMO_Area_square_ang 474.37

PM7_COSMO_Volue_cubic_ang 550.13

PM7_Electron_Affinity_ev 0.632

PM7_Ionization_Energy_ev 8.51

PM7_Energy_Gap_ev 7.878

PM7_Global_Hardness_ev 3.939

PM7_Global_Softness_ev 0.2538715410002539

PM7_Chemical_Potential_ev -4.571

PM7_Electronigativity_ev 4.571

PM7_Back_Donation_Energy_ev -0.98475

PM7_Electrophilicity_ev 2.652201193196243

OPENEYE_Name 3-[5-chloro-2-(4-chlorophenyl)-1-methyl-indol-3-yl]-1-(4-isopropylpiperazin-1-yl)propan-1-one

SMILES c1cc(ccc1c2c(c3cc(ccc3n2C)Cl)CCC(=O)N4CCN(CC4)C(C)C)Cl

Canonical_SMILES Clc1ccc2c(c1)c(CCC(=O)N1CCN(CC1)C(C)C)c(n2C)c1ccc(cc1)Cl

InChI 1/C25H29Cl2N3O/c1-17(2)29-12-14-30(15-13-29)24(31)11-9-21-22-16-20(27)8-10-23(22)28(3)25(21)18-4-6-19(26)7-5-18/h4-8,10,16-17H,9,11-15H2,1-3H3

InChI_3D 1S/C25H29Cl2N3O/c1-17(2)29-12-14-30(15-13-29)24(31)11-9-21-22-16-20(27)8-10-23(22)28(3)25(21)18-4-6-19(26)7-5-18/h4-8,10,16-17H,9,11-15H2,1-3H3

AuxInfo 1/0/N:20,21,22,1,2,4,5,6,23,3,24,18,19,16,17,7,25,9,12,13,10,8,11,15,14,30,31,26,28,27,29/E:(1,2)(4,5)(6,7)(12,13)(14,15)/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCNNNOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s7;s1d2;s8;s3d8;s4d5;s6d7;s9d10;;;;s16;s17;;;;s10;s15s23;s20s21;s11s14s22;s15s16s17;s18s19s25;d15;s12;s13;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;/rC:4.7832,1.3699,0;4.7834,-.3651,0;.868,1.5138,0;5.7884,1.3699,0;5.7886,-.3651,0;0,1.0058,0;.868,-.4978,0;1.736,-.0012,0;4.2858,.5024,0;2.6938,-.3125,0;1.736,1.0058,0;6.2962,.5025,0;;3.2858,.5023,0;3.6207,-3.1657,0;1.974,-3.6982,0;3.2631,-4.859,0;1.3014,-4.4451,0;2.5906,-5.6059,0;1.1785,-7.3722,0;-.3078,-6.0339,0;3.0028,2.268,0;3.0028,-1.2636,0;3.3117,-2.2146,0;.4353,-6.7031,0;2.6938,1.3169,0;2.9515,-3.9088,0;1.6064,-5.4026,0;4.5988,-3.3737,0;7.2962,.5025,0;-.8653,-.5013,0;4.5326,1.8025,0;4.5327,-.7978,0;.868,2.0138,0;6.0371,1.8037,0;6.0373,-.7988,0;-.4337,1.2545,0;.8677,-.9978,0;2.1622,-3.2349,0;1.5502,-3.4328,0;3.5713,-5.2528,0;3.7042,-4.6235,0;.9944,-4.0505,0;.859,-4.6781,0;2.405,-6.0702,0;3.0151,-5.8701,0;.8439,-7.7438,0;1.513,-7.0007,0;1.55,-7.7068,0;.0268,-5.6624,0;-.6424,-6.4055,0;-.6793,-5.6993,0;2.5273,2.4225,0;3.4783,2.1135,0;3.1573,2.7435,0;2.5272,-1.4181,0;3.4783,-1.1091,0;3.7873,-2.0602,0;2.8362,-2.3691,0;.1008,-7.0746,0;

Duplicates CHEMBL103984_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103984_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103984_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103984_p0.sdf

Formula	C₂₅H₂₉Cl₂N₃O
MW	458.43
InChIKey	DKPSOKZCQJXNEF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	63
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.25
logP	5.5131
PSA	28.48
MR	138.593
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-6.89599
PM7_Total_Energy_ev	-4849.95707
PM7_Electronic_Energy_ev	-43637.27431
PM7_Dipole_Debye	5.16002
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.51
PM7_LUMO_Energy_ev	-0.632
PM7_COSMO_Area_square_ang	474.37
PM7_COSMO_Volue_cubic_ang	550.13
PM7_Electron_Affinity_ev	0.632
PM7_Ionization_Energy_ev	8.51
PM7_Energy_Gap_ev	7.878
PM7_Global_Hardness_ev	3.939
PM7_Global_Softness_ev	0.2538715410002539
PM7_Chemical_Potential_ev	-4.571
PM7_Electronigativity_ev	4.571
PM7_Back_Donation_Energy_ev	-0.98475
PM7_Electrophilicity_ev	2.652201193196243
OPENEYE_Name	3-[5-chloro-2-(4-chlorophenyl)-1-methyl-indol-3-yl]-1-(4-isopropylpiperazin-1-yl)propan-1-one
SMILES	c1cc(ccc1c2c(c3cc(ccc3n2C)Cl)CCC(=O)N4CCN(CC4)C(C)C)Cl
Canonical_SMILES	Clc1ccc2c(c1)c(CCC(=O)N1CCN(CC1)C(C)C)c(n2C)c1ccc(cc1)Cl
InChI	1/C25H29Cl2N3O/c1-17(2)29-12-14-30(15-13-29)24(31)11-9-21-22-16-20(27)8-10-23(22)28(3)25(21)18-4-6-19(26)7-5-18/h4-8,10,16-17H,9,11-15H2,1-3H3
InChI_3D	1S/C25H29Cl2N3O/c1-17(2)29-12-14-30(15-13-29)24(31)11-9-21-22-16-20(27)8-10-23(22)28(3)25(21)18-4-6-19(26)7-5-18/h4-8,10,16-17H,9,11-15H2,1-3H3
AuxInfo	1/0/N:20,21,22,1,2,4,5,6,23,3,24,18,19,16,17,7,25,9,12,13,10,8,11,15,14,30,31,26,28,27,29/E:(1,2)(4,5)(6,7)(12,13)(14,15)/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCNNNOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s7;s1d2;s8;s3d8;s4d5;s6d7;s9d10;;;;s16;s17;;;;s10;s15s23;s20s21;s11s14s22;s15s16s17;s18s19s25;d15;s12;s13;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;/rC:4.7832,1.3699,0;4.7834,-.3651,0;.868,1.5138,0;5.7884,1.3699,0;5.7886,-.3651,0;0,1.0058,0;.868,-.4978,0;1.736,-.0012,0;4.2858,.5024,0;2.6938,-.3125,0;1.736,1.0058,0;6.2962,.5025,0;;3.2858,.5023,0;3.6207,-3.1657,0;1.974,-3.6982,0;3.2631,-4.859,0;1.3014,-4.4451,0;2.5906,-5.6059,0;1.1785,-7.3722,0;-.3078,-6.0339,0;3.0028,2.268,0;3.0028,-1.2636,0;3.3117,-2.2146,0;.4353,-6.7031,0;2.6938,1.3169,0;2.9515,-3.9088,0;1.6064,-5.4026,0;4.5988,-3.3737,0;7.2962,.5025,0;-.8653,-.5013,0;4.5326,1.8025,0;4.5327,-.7978,0;.868,2.0138,0;6.0371,1.8037,0;6.0373,-.7988,0;-.4337,1.2545,0;.8677,-.9978,0;2.1622,-3.2349,0;1.5502,-3.4328,0;3.5713,-5.2528,0;3.7042,-4.6235,0;.9944,-4.0505,0;.859,-4.6781,0;2.405,-6.0702,0;3.0151,-5.8701,0;.8439,-7.7438,0;1.513,-7.0007,0;1.55,-7.7068,0;.0268,-5.6624,0;-.6424,-6.4055,0;-.6793,-5.6993,0;2.5273,2.4225,0;3.4783,2.1135,0;3.1573,2.7435,0;2.5272,-1.4181,0;3.4783,-1.1091,0;3.7873,-2.0602,0;2.8362,-2.3691,0;.1008,-7.0746,0;
Duplicates	CHEMBL103984_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103984_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103984_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103984_p0.sdf