CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104399_p0 (4569)

Formula C₂₂H₂₆ClN₃O

MW 383.92

InChIKey JAMGASWUKANWIE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 5

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 3.36

logP 3.3762

PSA 26.79

MR 121.29

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 15.10817

PM7_Total_Energy_ev -4173.3514

PM7_Electronic_Energy_ev -35173.59353

PM7_Dipole_Debye 3.35591

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.596

PM7_LUMO_Energy_ev -0.221

PM7_COSMO_Area_square_ang 403.61

PM7_COSMO_Volue_cubic_ang 470

PM7_Electron_Affinity_ev 0.221

PM7_Ionization_Energy_ev 8.596

PM7_Energy_Gap_ev 8.375

PM7_Global_Hardness_ev 4.1875

PM7_Global_Softness_ev 0.23880597014925373

PM7_Chemical_Potential_ev -4.4085

PM7_Electronigativity_ev 4.4085

PM7_Back_Donation_Energy_ev -1.046875

PM7_Electrophilicity_ev 2.32058176119403

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

SMILES c1ccc2c(c1)CCN2C(=O)CN3CCN(CC3C)Cc4ccc(cc4)Cl

Canonical_SMILES Clc1ccc(cc1)CN1CCN([C@@H](C1)C)CC(=O)N1CCc2c1cccc2

InChI 1/C22H26ClN3O/c1-17-14-24(15-18-6-8-20(23)9-7-18)12-13-25(17)16-22(27)26-11-10-19-4-2-3-5-21(19)26/h2-9,17H,10-16H2,1H3

InChI_3D 1S/C22H26ClN3O/c1-17-14-24(15-18-6-8-20(23)9-7-18)12-13-25(17)16-22(27)26-11-10-19-4-2-3-5-21(19)26/h2-9,17H,10-16H2,1H3/t17-/m1/s1

AuxInfo 1/0/N:20,1,2,3,6,4,5,7,8,14,15,16,17,18,21,22,19,10,9,12,11,13,27,24,25,23,26/E:(6,7)(8,9)/rA:53cCCCCCCCCCCCCCCCCCCCCCCNNNOClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;d3;s4d5;d6s9;s7d8;;s9;s14;;s16;;s18;s19;s10;s13;s11s13s15;s16s18s21;s17s19s22;d13;s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s22;s22;/rC:;0,1.0058,0;.868,-.4978,0;9.9215,4.6255,0;10.2823,2.9285,0;.868,1.5138,0;10.9047,4.8346,0;11.2655,3.1375,0;1.736,-.0012,0;9.6153,3.6736,0;1.736,1.0058,0;11.5817,4.0916,0;3.0028,2.268,0;2.6938,-.3125,0;3.2858,.5023,0;7.3526,2.3058,0;6.3695,2.0968,0;6.9919,4.0027,0;6.0088,3.7937,0;5.019,3.9367,0;8.6371,3.4656,0;3.981,2.4759,0;2.6938,1.3169,0;7.659,3.2577,0;5.6927,2.8397,0;2.3337,3.0111,0;12.5599,4.2995,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;9.5864,4.9966,0;10.1271,2.4532,0;.868,2.0138,0;11.0578,5.3105,0;11.599,2.7649,0;3.1268,-.5625,0;2.4904,-.7693,0;3.6573,.8369,0;3.6574,.1677,0;7.8479,2.2371,0;7.3705,1.8061,0;6.5577,1.6336,0;5.9465,1.8302,0;6.805,4.4665,0;7.4164,4.2669,0;5.9923,4.2934,0;4.9475,3.4418,0;4.5242,4.0082,0;5.0905,4.4316,0;8.7411,2.9766,0;8.5332,3.9547,0;3.877,2.965,0;4.0849,1.9868,0;

Duplicates CHEMBL104399_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104399_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104399_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104399_p0.sdf

Formula	C₂₂H₂₆ClN₃O
MW	383.92
InChIKey	JAMGASWUKANWIE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	5
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	3.36
logP	3.3762
PSA	26.79
MR	121.29
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	15.10817
PM7_Total_Energy_ev	-4173.3514
PM7_Electronic_Energy_ev	-35173.59353
PM7_Dipole_Debye	3.35591
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.596
PM7_LUMO_Energy_ev	-0.221
PM7_COSMO_Area_square_ang	403.61
PM7_COSMO_Volue_cubic_ang	470
PM7_Electron_Affinity_ev	0.221
PM7_Ionization_Energy_ev	8.596
PM7_Energy_Gap_ev	8.375
PM7_Global_Hardness_ev	4.1875
PM7_Global_Softness_ev	0.23880597014925373
PM7_Chemical_Potential_ev	-4.4085
PM7_Electronigativity_ev	4.4085
PM7_Back_Donation_Energy_ev	-1.046875
PM7_Electrophilicity_ev	2.32058176119403
OPENEYE_Name	2-[(1~{R},2~{R},4~{S})-4-[(4-chlorophenyl)methyl]-2-methyl-piperazin-1-yl]-1-indolin-1-yl-ethanone
SMILES	c1ccc2c(c1)CCN2C(=O)CN3CCN(CC3C)Cc4ccc(cc4)Cl
Canonical_SMILES	Clc1ccc(cc1)CN1CCN([C@@H](C1)C)CC(=O)N1CCc2c1cccc2
InChI	1/C22H26ClN3O/c1-17-14-24(15-18-6-8-20(23)9-7-18)12-13-25(17)16-22(27)26-11-10-19-4-2-3-5-21(19)26/h2-9,17H,10-16H2,1H3
InChI_3D	1S/C22H26ClN3O/c1-17-14-24(15-18-6-8-20(23)9-7-18)12-13-25(17)16-22(27)26-11-10-19-4-2-3-5-21(19)26/h2-9,17H,10-16H2,1H3/t17-/m1/s1
AuxInfo	1/0/N:20,1,2,3,6,4,5,7,8,14,15,16,17,18,21,22,19,10,9,12,11,13,27,24,25,23,26/E:(6,7)(8,9)/rA:53cCCCCCCCCCCCCCCCCCCCCCCNNNOClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;d3;s4d5;d6s9;s7d8;;s9;s14;;s16;;s18;s19;s10;s13;s11s13s15;s16s18s21;s17s19s22;d13;s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s22;s22;/rC:;0,1.0058,0;.868,-.4978,0;9.9215,4.6255,0;10.2823,2.9285,0;.868,1.5138,0;10.9047,4.8346,0;11.2655,3.1375,0;1.736,-.0012,0;9.6153,3.6736,0;1.736,1.0058,0;11.5817,4.0916,0;3.0028,2.268,0;2.6938,-.3125,0;3.2858,.5023,0;7.3526,2.3058,0;6.3695,2.0968,0;6.9919,4.0027,0;6.0088,3.7937,0;5.019,3.9367,0;8.6371,3.4656,0;3.981,2.4759,0;2.6938,1.3169,0;7.659,3.2577,0;5.6927,2.8397,0;2.3337,3.0111,0;12.5599,4.2995,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;9.5864,4.9966,0;10.1271,2.4532,0;.868,2.0138,0;11.0578,5.3105,0;11.599,2.7649,0;3.1268,-.5625,0;2.4904,-.7693,0;3.6573,.8369,0;3.6574,.1677,0;7.8479,2.2371,0;7.3705,1.8061,0;6.5577,1.6336,0;5.9465,1.8302,0;6.805,4.4665,0;7.4164,4.2669,0;5.9923,4.2934,0;4.9475,3.4418,0;4.5242,4.0082,0;5.0905,4.4316,0;8.7411,2.9766,0;8.5332,3.9547,0;3.877,2.965,0;4.0849,1.9868,0;
Duplicates	CHEMBL104399_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104399_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104399_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104399_p0.sdf