CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107151_p0 (7606)

Formula C₂₂H₂₆ClN₃O₂

MW 399.92

InChIKey XPXUMEWYIRREDK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.97

logP 2.3486

PSA 47.02

MR 122.452

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -17.4398

PM7_Total_Energy_ev -4468.24928

PM7_Electronic_Energy_ev -37445.41126

PM7_Dipole_Debye 3.72173

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.54

PM7_LUMO_Energy_ev -0.267

PM7_COSMO_Area_square_ang 413.15

PM7_COSMO_Volue_cubic_ang 483.36

PM7_Electron_Affinity_ev 0.267

PM7_Ionization_Energy_ev 8.54

PM7_Energy_Gap_ev 8.273

PM7_Global_Hardness_ev 4.1365

PM7_Global_Softness_ev 0.24175027196905596

PM7_Chemical_Potential_ev -4.4035

PM7_Electronigativity_ev 4.4035

PM7_Back_Donation_Energy_ev -1.034125

PM7_Electrophilicity_ev 2.343867067569201

OPENEYE_Name 2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-[(2~{S})-2-(hydroxymethyl)indolin-1-yl]ethanone

SMILES c1ccc2c(c1)CC(N2C(=O)CN3CCN(CC3)Cc4ccc(cc4)Cl)CO

Canonical_SMILES OC[C@@H]1Cc2c(N1C(=O)CN1CCN(CC1)Cc1ccc(cc1)Cl)cccc2

InChI 1/C22H26ClN3O2/c23-19-7-5-17(6-8-19)14-24-9-11-25(12-10-24)15-22(28)26-20(16-27)13-18-3-1-2-4-21(18)26/h1-8,20,27H,9-16H2

InChI_3D 1S/C22H26ClN3O2/c23-19-7-5-17(6-8-19)14-24-9-11-25(12-10-24)15-22(28)26-20(16-27)13-18-3-1-2-4-21(18)26/h1-8,20,27H,9-16H2/t20-/m0/s1

AuxInfo 1/0/N:1,2,3,6,4,5,7,8,15,16,17,18,14,20,21,22,10,9,12,19,11,13,28,24,25,23,27,26/E:(5,6)(7,8)(9,10)(11,12)/rA:54cCCCCCCCCCCCCCCCCCCCCCCNNNOOClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;d3;s4d5;d6s9;s7d8;;s9;;;s15;s16;s14;s10;s13;s19;s11s13s19;s15s16s20;s17s18s21;d13;s22;s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s21;s21;s22;s22;s27;/rC:;0,1.0058,0;.868,-.4978,0;-.4753,8.3978,0;-1.7647,7.2369,0;.868,1.5138,0;-1.1479,9.1448,0;-2.4373,7.9839,0;1.736,-.0012,0;-.7871,7.4477,0;1.736,1.0058,0;-2.1323,8.9417,0;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;-.118,6.7045,0;2.5654,3.7244,0;4.5862,1.6734,0;2.6938,1.3169,0;.5512,5.9614,0;1.8963,4.4675,0;4.2127,3.1892,0;5.3293,2.3426,0;-2.8015,9.6848,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.0139,8.5011,0;-1.9185,6.7611,0;.868,2.0138,0;-.992,9.6199,0;-2.9261,7.8785,0;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;-.4895,6.3699,0;.2536,7.0391,0;2.937,4.059,0;2.1939,3.3898,0;4.9208,1.3018,0;4.2516,2.0449,0;5.8048,2.1881,0;

Duplicates CHEMBL107151_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107151_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107151_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107151_p0.sdf

Formula	C₂₂H₂₆ClN₃O₂
MW	399.92
InChIKey	XPXUMEWYIRREDK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.97
logP	2.3486
PSA	47.02
MR	122.452
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-17.4398
PM7_Total_Energy_ev	-4468.24928
PM7_Electronic_Energy_ev	-37445.41126
PM7_Dipole_Debye	3.72173
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.54
PM7_LUMO_Energy_ev	-0.267
PM7_COSMO_Area_square_ang	413.15
PM7_COSMO_Volue_cubic_ang	483.36
PM7_Electron_Affinity_ev	0.267
PM7_Ionization_Energy_ev	8.54
PM7_Energy_Gap_ev	8.273
PM7_Global_Hardness_ev	4.1365
PM7_Global_Softness_ev	0.24175027196905596
PM7_Chemical_Potential_ev	-4.4035
PM7_Electronigativity_ev	4.4035
PM7_Back_Donation_Energy_ev	-1.034125
PM7_Electrophilicity_ev	2.343867067569201
OPENEYE_Name	2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-[(2~{S})-2-(hydroxymethyl)indolin-1-yl]ethanone
SMILES	c1ccc2c(c1)CC(N2C(=O)CN3CCN(CC3)Cc4ccc(cc4)Cl)CO
Canonical_SMILES	OC[C@@H]1Cc2c(N1C(=O)CN1CCN(CC1)Cc1ccc(cc1)Cl)cccc2
InChI	1/C22H26ClN3O2/c23-19-7-5-17(6-8-19)14-24-9-11-25(12-10-24)15-22(28)26-20(16-27)13-18-3-1-2-4-21(18)26/h1-8,20,27H,9-16H2
InChI_3D	1S/C22H26ClN3O2/c23-19-7-5-17(6-8-19)14-24-9-11-25(12-10-24)15-22(28)26-20(16-27)13-18-3-1-2-4-21(18)26/h1-8,20,27H,9-16H2/t20-/m0/s1
AuxInfo	1/0/N:1,2,3,6,4,5,7,8,15,16,17,18,14,20,21,22,10,9,12,19,11,13,28,24,25,23,27,26/E:(5,6)(7,8)(9,10)(11,12)/rA:54cCCCCCCCCCCCCCCCCCCCCCCNNNOOClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;d3;s4d5;d6s9;s7d8;;s9;;;s15;s16;s14;s10;s13;s19;s11s13s19;s15s16s20;s17s18s21;d13;s22;s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s21;s21;s22;s22;s27;/rC:;0,1.0058,0;.868,-.4978,0;-.4753,8.3978,0;-1.7647,7.2369,0;.868,1.5138,0;-1.1479,9.1448,0;-2.4373,7.9839,0;1.736,-.0012,0;-.7871,7.4477,0;1.736,1.0058,0;-2.1323,8.9417,0;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;-.118,6.7045,0;2.5654,3.7244,0;4.5862,1.6734,0;2.6938,1.3169,0;.5512,5.9614,0;1.8963,4.4675,0;4.2127,3.1892,0;5.3293,2.3426,0;-2.8015,9.6848,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.0139,8.5011,0;-1.9185,6.7611,0;.868,2.0138,0;-.992,9.6199,0;-2.9261,7.8785,0;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;-.4895,6.3699,0;.2536,7.0391,0;2.937,4.059,0;2.1939,3.3898,0;4.9208,1.3018,0;4.2516,2.0449,0;5.8048,2.1881,0;
Duplicates	CHEMBL107151_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107151_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107151_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107151_p0.sdf