CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104498_p0 (4680)

Formula C₂₂H₂₆ClN₃O

MW 383.92

InChIKey COZFSYRFFSZJDT-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 6

Unbranched_Chain 2

Chiral_Centers 0

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 2.91

logP 3.3778

PSA 26.79

MR 121.29

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 12.28996

PM7_Total_Energy_ev -4173.54099

PM7_Electronic_Energy_ev -33566.6902

PM7_Dipole_Debye 3.96365

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.652

PM7_LUMO_Energy_ev -0.221

PM7_COSMO_Area_square_ang 414.85

PM7_COSMO_Volue_cubic_ang 467.8

PM7_Electron_Affinity_ev 0.221

PM7_Ionization_Energy_ev 8.652

PM7_Energy_Gap_ev 8.431

PM7_Global_Hardness_ev 4.2155

PM7_Global_Softness_ev 0.23721978412999645

PM7_Chemical_Potential_ev -4.4365

PM7_Electronigativity_ev 4.4365

PM7_Back_Donation_Energy_ev -1.053875

PM7_Electrophilicity_ev 2.3345430257383466

OPENEYE_Name 3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-indolin-1-yl-propan-1-one

SMILES c1ccc2c(c1)CCN2C(=O)CCN3CCN(CC3)Cc4ccc(cc4)Cl

Canonical_SMILES Clc1ccc(cc1)CN1CCN(CC1)CCC(=O)N1CCc2c1cccc2

InChI 1/C22H26ClN3O/c23-20-7-5-18(6-8-20)17-25-15-13-24(14-16-25)11-10-22(27)26-12-9-19-3-1-2-4-21(19)26/h1-8H,9-17H2

InChI_3D 1S/C22H26ClN3O/c23-20-7-5-18(6-8-20)17-25-15-13-24(14-16-25)11-10-22(27)26-12-9-19-3-1-2-4-21(19)26/h1-8H,9-17H2

AuxInfo 1/0/N:1,2,3,6,4,5,7,8,14,21,22,15,18,19,16,17,20,10,9,12,11,13,27,25,24,23,26/E:(5,6)(7,8)(13,14)(15,16)/rA:53nCCCCCCCCCCCCCCCCCCCCCCNNNOClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;d3;s4d5;d6s9;s7d8;;s9;s14;;;s16;s17;s10;s13;s21;s11s13s15;s16s17s20;s18s19s22;d13;s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;/rC:;0,1.0058,0;.868,-.4978,0;10.1661,4.6775,0;10.5268,2.9804,0;.868,1.5138,0;11.1493,4.8865,0;11.51,3.1895,0;1.736,-.0012,0;9.8598,3.7255,0;1.736,1.0058,0;11.8263,4.1436,0;3.0028,2.268,0;2.6938,-.3125,0;3.2858,.5023,0;7.5971,2.3578,0;7.2364,4.0547,0;6.614,2.1488,0;6.2533,3.8457,0;8.8817,3.5176,0;3.981,2.4759,0;4.9591,2.6838,0;2.6938,1.3169,0;7.9035,3.3097,0;5.9372,2.8917,0;2.3337,3.0111,0;12.8044,4.3515,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;9.8309,5.0486,0;10.3716,2.5051,0;.868,2.0138,0;11.3024,5.3625,0;11.8435,2.8169,0;3.1268,-.5625,0;2.4904,-.7693,0;3.6573,.8369,0;3.6574,.1677,0;8.0924,2.2891,0;7.6151,1.8581,0;7.0495,4.5184,0;7.6609,4.3189,0;6.8022,1.6856,0;6.191,1.8822,0;5.7584,3.9172,0;6.2368,4.3454,0;8.9856,3.0285,0;8.7777,4.0067,0;3.877,2.965,0;4.0849,1.9868,0;4.8551,3.1729,0;5.0631,2.1947,0;

Duplicates CHEMBL104498_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104498_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104498_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104498_p0.sdf

Formula	C₂₂H₂₆ClN₃O
MW	383.92
InChIKey	COZFSYRFFSZJDT-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	6
Unbranched_Chain	2
Chiral_Centers	0
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	2.91
logP	3.3778
PSA	26.79
MR	121.29
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	12.28996
PM7_Total_Energy_ev	-4173.54099
PM7_Electronic_Energy_ev	-33566.6902
PM7_Dipole_Debye	3.96365
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.652
PM7_LUMO_Energy_ev	-0.221
PM7_COSMO_Area_square_ang	414.85
PM7_COSMO_Volue_cubic_ang	467.8
PM7_Electron_Affinity_ev	0.221
PM7_Ionization_Energy_ev	8.652
PM7_Energy_Gap_ev	8.431
PM7_Global_Hardness_ev	4.2155
PM7_Global_Softness_ev	0.23721978412999645
PM7_Chemical_Potential_ev	-4.4365
PM7_Electronigativity_ev	4.4365
PM7_Back_Donation_Energy_ev	-1.053875
PM7_Electrophilicity_ev	2.3345430257383466
OPENEYE_Name	3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-indolin-1-yl-propan-1-one
SMILES	c1ccc2c(c1)CCN2C(=O)CCN3CCN(CC3)Cc4ccc(cc4)Cl
Canonical_SMILES	Clc1ccc(cc1)CN1CCN(CC1)CCC(=O)N1CCc2c1cccc2
InChI	1/C22H26ClN3O/c23-20-7-5-18(6-8-20)17-25-15-13-24(14-16-25)11-10-22(27)26-12-9-19-3-1-2-4-21(19)26/h1-8H,9-17H2
InChI_3D	1S/C22H26ClN3O/c23-20-7-5-18(6-8-20)17-25-15-13-24(14-16-25)11-10-22(27)26-12-9-19-3-1-2-4-21(19)26/h1-8H,9-17H2
AuxInfo	1/0/N:1,2,3,6,4,5,7,8,14,21,22,15,18,19,16,17,20,10,9,12,11,13,27,25,24,23,26/E:(5,6)(7,8)(13,14)(15,16)/rA:53nCCCCCCCCCCCCCCCCCCCCCCNNNOClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;d3;s4d5;d6s9;s7d8;;s9;s14;;;s16;s17;s10;s13;s21;s11s13s15;s16s17s20;s18s19s22;d13;s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;/rC:;0,1.0058,0;.868,-.4978,0;10.1661,4.6775,0;10.5268,2.9804,0;.868,1.5138,0;11.1493,4.8865,0;11.51,3.1895,0;1.736,-.0012,0;9.8598,3.7255,0;1.736,1.0058,0;11.8263,4.1436,0;3.0028,2.268,0;2.6938,-.3125,0;3.2858,.5023,0;7.5971,2.3578,0;7.2364,4.0547,0;6.614,2.1488,0;6.2533,3.8457,0;8.8817,3.5176,0;3.981,2.4759,0;4.9591,2.6838,0;2.6938,1.3169,0;7.9035,3.3097,0;5.9372,2.8917,0;2.3337,3.0111,0;12.8044,4.3515,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;9.8309,5.0486,0;10.3716,2.5051,0;.868,2.0138,0;11.3024,5.3625,0;11.8435,2.8169,0;3.1268,-.5625,0;2.4904,-.7693,0;3.6573,.8369,0;3.6574,.1677,0;8.0924,2.2891,0;7.6151,1.8581,0;7.0495,4.5184,0;7.6609,4.3189,0;6.8022,1.6856,0;6.191,1.8822,0;5.7584,3.9172,0;6.2368,4.3454,0;8.9856,3.0285,0;8.7777,4.0067,0;3.877,2.965,0;4.0849,1.9868,0;4.8551,3.1729,0;5.0631,2.1947,0;
Duplicates	CHEMBL104498_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104498_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104498_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104498_p0.sdf