CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105420_p0 (5625)

Formula C₂₇H₃₃Cl₂N₃O

MW 486.48

InChIKey FAQUNGSUXKEHRR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 69

Rotat_Bonds 8

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 5.96

logP 6.1508

PSA 28.48

MR 148.207

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -14.86301

PM7_Total_Energy_ev -5149.78961

PM7_Electronic_Energy_ev -47471.80801

PM7_Dipole_Debye 5.13438

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.514

PM7_LUMO_Energy_ev -0.633

PM7_COSMO_Area_square_ang 515.39

PM7_COSMO_Volue_cubic_ang 593.76

PM7_Electron_Affinity_ev 0.633

PM7_Ionization_Energy_ev 8.514

PM7_Energy_Gap_ev 7.881

PM7_Global_Hardness_ev 3.9405

PM7_Global_Softness_ev 0.2537749016622256

PM7_Chemical_Potential_ev -4.5735

PM7_Electronigativity_ev 4.5735

PM7_Back_Donation_Energy_ev -0.985125

PM7_Electrophilicity_ev 2.6540924057860678

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

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

Canonical_SMILES CC(CCN1CCN(CC1)C(=O)CCc1c(c2ccc(cc2)Cl)n(c2c1cc(Cl)cc2)C)C

InChI 1/C27H33Cl2N3O/c1-19(2)12-13-31-14-16-32(17-15-31)26(33)11-9-23-24-18-22(29)8-10-25(24)30(3)27(23)20-4-6-21(28)7-5-20/h4-8,10,18-19H,9,11-17H2,1-3H3

InChI_3D 1S/C27H33Cl2N3O/c1-19(2)12-13-31-14-16-32(17-15-31)26(33)11-9-23-24-18-22(29)8-10-25(24)30(3)27(23)20-4-6-21(28)7-5-20/h4-8,10,18-19H,9,11-17H2,1-3H3

AuxInfo 1/0/N:20,21,22,1,2,4,5,6,23,3,24,25,26,18,19,16,17,7,27,9,12,13,10,8,11,15,14,32,33,28,30,29,31/E:(1,2)(4,5)(6,7)(14,15)(16,17)/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s7;s1d2;s8;s3d8;s4d5;s6d7;s9d10;;;;s16;s17;;;;s10;s15s23;;s25;s20s21s25;s11s14s22;s15s16s17;s18s19s26;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;s25;s26;s26;s27;/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;-1.1442,-6.9628,0;-1.0703,-8.3751,0;3.0028,2.268,0;3.0028,-1.2636,0;3.3117,-2.2146,0;.2681,-6.8889,0;.9372,-6.1457,0;-.4011,-7.632,0;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;-.8096,-6.5912,0;-1.4788,-7.3344,0;-1.5158,-6.6282,0;-.6987,-8.7097,0;-1.4418,-8.0405,0;-1.4049,-8.7466,0;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;-.1035,-6.5543,0;.6396,-7.2234,0;1.3088,-6.4803,0;.5657,-5.8112,0;-.0296,-7.9666,0;

Duplicates CHEMBL105420_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105420_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105420_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105420_p0.sdf

Formula	C₂₇H₃₃Cl₂N₃O
MW	486.48
InChIKey	FAQUNGSUXKEHRR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	69
Rotat_Bonds	8
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	5.96
logP	6.1508
PSA	28.48
MR	148.207
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-14.86301
PM7_Total_Energy_ev	-5149.78961
PM7_Electronic_Energy_ev	-47471.80801
PM7_Dipole_Debye	5.13438
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.514
PM7_LUMO_Energy_ev	-0.633
PM7_COSMO_Area_square_ang	515.39
PM7_COSMO_Volue_cubic_ang	593.76
PM7_Electron_Affinity_ev	0.633
PM7_Ionization_Energy_ev	8.514
PM7_Energy_Gap_ev	7.881
PM7_Global_Hardness_ev	3.9405
PM7_Global_Softness_ev	0.2537749016622256
PM7_Chemical_Potential_ev	-4.5735
PM7_Electronigativity_ev	4.5735
PM7_Back_Donation_Energy_ev	-0.985125
PM7_Electrophilicity_ev	2.6540924057860678
OPENEYE_Name	3-[5-chloro-2-(4-chlorophenyl)-1-methyl-indol-3-yl]-1-(4-isopentylpiperazin-1-yl)propan-1-one
SMILES	c1cc(ccc1c2c(c3cc(ccc3n2C)Cl)CCC(=O)N4CCN(CC4)CCC(C)C)Cl
Canonical_SMILES	CC(CCN1CCN(CC1)C(=O)CCc1c(c2ccc(cc2)Cl)n(c2c1cc(Cl)cc2)C)C
InChI	1/C27H33Cl2N3O/c1-19(2)12-13-31-14-16-32(17-15-31)26(33)11-9-23-24-18-22(29)8-10-25(24)30(3)27(23)20-4-6-21(28)7-5-20/h4-8,10,18-19H,9,11-17H2,1-3H3
InChI_3D	1S/C27H33Cl2N3O/c1-19(2)12-13-31-14-16-32(17-15-31)26(33)11-9-23-24-18-22(29)8-10-25(24)30(3)27(23)20-4-6-21(28)7-5-20/h4-8,10,18-19H,9,11-17H2,1-3H3
AuxInfo	1/0/N:20,21,22,1,2,4,5,6,23,3,24,25,26,18,19,16,17,7,27,9,12,13,10,8,11,15,14,32,33,28,30,29,31/E:(1,2)(4,5)(6,7)(14,15)(16,17)/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s7;s1d2;s8;s3d8;s4d5;s6d7;s9d10;;;;s16;s17;;;;s10;s15s23;;s25;s20s21s25;s11s14s22;s15s16s17;s18s19s26;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;s25;s26;s26;s27;/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;-1.1442,-6.9628,0;-1.0703,-8.3751,0;3.0028,2.268,0;3.0028,-1.2636,0;3.3117,-2.2146,0;.2681,-6.8889,0;.9372,-6.1457,0;-.4011,-7.632,0;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;-.8096,-6.5912,0;-1.4788,-7.3344,0;-1.5158,-6.6282,0;-.6987,-8.7097,0;-1.4418,-8.0405,0;-1.4049,-8.7466,0;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;-.1035,-6.5543,0;.6396,-7.2234,0;1.3088,-6.4803,0;.5657,-5.8112,0;-.0296,-7.9666,0;
Duplicates	CHEMBL105420_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105420_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105420_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105420_p0.sdf