CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108011_p0 (8575)

Formula C₂₅H₃₂ClN₃O

MW 426

InChIKey RLNVMGFHVCHHTP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 65

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.44

logP 4.4996

PSA 26.79

MR 135.87

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -3.16633

PM7_Total_Energy_ev -4623.26723

PM7_Electronic_Energy_ev -42418.24818

PM7_Dipole_Debye 6.1115

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.636

PM7_LUMO_Energy_ev -0.108

PM7_COSMO_Area_square_ang 445.61

PM7_COSMO_Volue_cubic_ang 541.76

PM7_Electron_Affinity_ev 0.108

PM7_Ionization_Energy_ev 8.636

PM7_Energy_Gap_ev 8.528

PM7_Global_Hardness_ev 4.264

PM7_Global_Softness_ev 0.23452157598499063

PM7_Chemical_Potential_ev -4.372

PM7_Electronigativity_ev 4.372

PM7_Back_Donation_Energy_ev -1.066

PM7_Electrophilicity_ev 2.2413677298311443

OPENEYE_Name 2-[4-[(5-chloro-2-isopropyl-phenyl)methyl]piperazin-1-yl]-1-[(2~{R})-2-methylindolin-1-yl]ethanone

SMILES c1ccc2c(c1)CC(N2C(=O)CN3CCN(CC3)Cc4cc(ccc4C(C)C)Cl)C

Canonical_SMILES Clc1ccc(c(c1)CN1CCN(CC1)CC(=O)N1[C@H](C)Cc2c1cccc2)C(C)C

InChI 1/C25H32ClN3O/c1-18(2)23-9-8-22(26)15-21(23)16-27-10-12-28(13-11-27)17-25(30)29-19(3)14-20-6-4-5-7-24(20)29/h4-9,15,18-19H,10-14,16-17H2,1-3H3

InChI_3D 1S/C25H32ClN3O/c1-18(2)23-9-8-22(26)15-21(23)16-27-10-12-28(13-11-27)17-25(30)29-19(3)14-20-6-4-5-7-24(20)29/h4-9,15,18-19H,10-14,16-17H2,1-3H3/t19-/m1/s1

AuxInfo 1/0/N:21,22,20,1,2,3,5,6,4,15,16,17,18,14,7,23,24,25,19,8,10,12,9,11,13,30,27,28,26,29/E:(1,2)(10,11)(12,13)/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCNNNOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d3;s4;s7d9;d5s8;s6d7;;s8;;;s15;s16;s14;s19;;;s10;s13;s9s21s22;s11s13s19;s15s16s23;s17s18s24;d13;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;/rC:;0,1.0058,0;.868,-.4978,0;-2.438,7.9814,0;.868,1.5138,0;-2.1287,8.9378,0;-.4779,8.4041,0;1.736,-.0012,0;-1.7656,7.2411,0;-.7871,7.4477,0;1.736,1.0058,0;-1.1471,9.1541,0;3.2346,2.9813,0;2.6938,-.3125,0;.2395,5.0112,0;1.5287,6.172,0;.9121,4.2643,0;2.2013,5.4251,0;3.2858,.5023,0;4.0289,1.1715,0;-3.2554,5.8836,0;-2.6115,4.6245,0;-.118,6.7045,0;2.5654,3.7244,0;-2.3039,5.576,0;2.6938,1.3169,0;.5512,5.9614,0;1.8963,4.4675,0;4.2127,3.1892,0;-.8395,10.1056,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;-2.9267,7.876,0;.868,2.0138,0;-2.4649,9.3079,0;.0114,8.5073,0;3.1268,-.5625,0;2.4904,-.7693,0;-.2015,5.2467,0;-.0686,4.6175,0;1.9525,6.4374,0;1.3406,6.6353,0;.4876,4.0001,0;1.0976,3.8,0;2.6437,5.1921,0;2.5084,5.8197,0;3.6574,.1677,0;4.3635,.7999,0;3.6943,1.543,0;4.4004,1.5061,0;-3.4092,5.4079,0;-3.7312,6.0374,0;-3.1016,6.3594,0;-2.1358,4.4707,0;-3.0873,4.7783,0;-2.7654,4.1487,0;-.4895,6.3699,0;.2536,7.0391,0;2.937,4.059,0;2.1939,3.3898,0;-1.8282,5.4222,0;

Duplicates CHEMBL108011_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108011_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108011_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108011_p0.sdf

Formula	C₂₅H₃₂ClN₃O
MW	426
InChIKey	RLNVMGFHVCHHTP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	65
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.44
logP	4.4996
PSA	26.79
MR	135.87
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-3.16633
PM7_Total_Energy_ev	-4623.26723
PM7_Electronic_Energy_ev	-42418.24818
PM7_Dipole_Debye	6.1115
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.636
PM7_LUMO_Energy_ev	-0.108
PM7_COSMO_Area_square_ang	445.61
PM7_COSMO_Volue_cubic_ang	541.76
PM7_Electron_Affinity_ev	0.108
PM7_Ionization_Energy_ev	8.636
PM7_Energy_Gap_ev	8.528
PM7_Global_Hardness_ev	4.264
PM7_Global_Softness_ev	0.23452157598499063
PM7_Chemical_Potential_ev	-4.372
PM7_Electronigativity_ev	4.372
PM7_Back_Donation_Energy_ev	-1.066
PM7_Electrophilicity_ev	2.2413677298311443
OPENEYE_Name	2-[4-[(5-chloro-2-isopropyl-phenyl)methyl]piperazin-1-yl]-1-[(2~{R})-2-methylindolin-1-yl]ethanone
SMILES	c1ccc2c(c1)CC(N2C(=O)CN3CCN(CC3)Cc4cc(ccc4C(C)C)Cl)C
Canonical_SMILES	Clc1ccc(c(c1)CN1CCN(CC1)CC(=O)N1[C@H](C)Cc2c1cccc2)C(C)C
InChI	1/C25H32ClN3O/c1-18(2)23-9-8-22(26)15-21(23)16-27-10-12-28(13-11-27)17-25(30)29-19(3)14-20-6-4-5-7-24(20)29/h4-9,15,18-19H,10-14,16-17H2,1-3H3
InChI_3D	1S/C25H32ClN3O/c1-18(2)23-9-8-22(26)15-21(23)16-27-10-12-28(13-11-27)17-25(30)29-19(3)14-20-6-4-5-7-24(20)29/h4-9,15,18-19H,10-14,16-17H2,1-3H3/t19-/m1/s1
AuxInfo	1/0/N:21,22,20,1,2,3,5,6,4,15,16,17,18,14,7,23,24,25,19,8,10,12,9,11,13,30,27,28,26,29/E:(1,2)(10,11)(12,13)/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCNNNOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d3;s4;s7d9;d5s8;s6d7;;s8;;;s15;s16;s14;s19;;;s10;s13;s9s21s22;s11s13s19;s15s16s23;s17s18s24;d13;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;/rC:;0,1.0058,0;.868,-.4978,0;-2.438,7.9814,0;.868,1.5138,0;-2.1287,8.9378,0;-.4779,8.4041,0;1.736,-.0012,0;-1.7656,7.2411,0;-.7871,7.4477,0;1.736,1.0058,0;-1.1471,9.1541,0;3.2346,2.9813,0;2.6938,-.3125,0;.2395,5.0112,0;1.5287,6.172,0;.9121,4.2643,0;2.2013,5.4251,0;3.2858,.5023,0;4.0289,1.1715,0;-3.2554,5.8836,0;-2.6115,4.6245,0;-.118,6.7045,0;2.5654,3.7244,0;-2.3039,5.576,0;2.6938,1.3169,0;.5512,5.9614,0;1.8963,4.4675,0;4.2127,3.1892,0;-.8395,10.1056,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;-2.9267,7.876,0;.868,2.0138,0;-2.4649,9.3079,0;.0114,8.5073,0;3.1268,-.5625,0;2.4904,-.7693,0;-.2015,5.2467,0;-.0686,4.6175,0;1.9525,6.4374,0;1.3406,6.6353,0;.4876,4.0001,0;1.0976,3.8,0;2.6437,5.1921,0;2.5084,5.8197,0;3.6574,.1677,0;4.3635,.7999,0;3.6943,1.543,0;4.4004,1.5061,0;-3.4092,5.4079,0;-3.7312,6.0374,0;-3.1016,6.3594,0;-2.1358,4.4707,0;-3.0873,4.7783,0;-2.7654,4.1487,0;-.4895,6.3699,0;.2536,7.0391,0;2.937,4.059,0;2.1939,3.3898,0;-1.8282,5.4222,0;
Duplicates	CHEMBL108011_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108011_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108011_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108011_p0.sdf