CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104498_p7 (4681)

Formula C₂₂H₂₇ClN₃O

MW 384.93

InChIKey COZFSYRFFSZJDT-ABBFTJCINA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 54

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.91

logP 3.592

PSA 27.99

MR 122.253

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 152.75618

PM7_Total_Energy_ev -4180.76665

PM7_Electronic_Energy_ev -34043.87535

PM7_Dipole_Debye 7.69828

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.023

PM7_LUMO_Energy_ev -3.791

PM7_COSMO_Area_square_ang 416.23

PM7_COSMO_Volue_cubic_ang 472.73

PM7_Electron_Affinity_ev 3.791

PM7_Ionization_Energy_ev 11.023

PM7_Energy_Gap_ev 7.232

PM7_Global_Hardness_ev 3.616

PM7_Global_Softness_ev 0.27654867256637167

PM7_Chemical_Potential_ev -7.407

PM7_Electronigativity_ev 7.407

PM7_Back_Donation_Energy_ev -0.904

PM7_Electrophilicity_ev 7.586234651548673

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

SMILES c1ccc2c(c1)CCN2C(=O)CC[NH+]3CCN(CC3)Cc4ccc(cc4)Cl

Canonical_SMILES Clc1ccc(cc1)CN1CC[NH+](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/p+1/fC22H27ClN3O/h24H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCNNN+OClHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s25;/rC:;0,1.0058,0;.868,-.4978,0;11.0556,1.689,0;10.2381,.1586,0;.868,1.5138,0;11.9422,1.2154,0;11.1248,-.315,0;1.736,-.0012,0;10.208,1.1582,0;1.736,1.0058,0;11.9813,.211,0;3.0028,2.268,0;2.6938,-.3125,0;3.2858,.5023,0;7.5963,1.5699,0;8.4137,3.1001,0;6.7098,2.0435,0;7.5272,3.5736,0;9.326,1.6294,0;3.981,2.4759,0;4.9591,2.6838,0;2.6938,1.3169,0;8.4439,2.1005,0;6.6708,3.0477,0;2.3337,3.0111,0;12.8634,-.2602,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;11.0384,2.1887,0;9.8132,-.1049,0;.868,2.0138,0;12.366,1.4808,0;11.1398,-.8147,0;3.1268,-.5625,0;2.4904,-.7693,0;3.6573,.8369,0;3.6574,.1677,0;7.9309,1.1983,0;7.2881,1.1762,0;8.5696,3.5752,0;8.9086,3.0286,0;6.5553,1.5679,0;6.2145,2.1121,0;7.1948,3.9471,0;7.8365,3.9665,0;9.0904,1.1884,0;9.5616,2.0704,0;3.877,2.965,0;4.0849,1.9868,0;4.8551,3.1729,0;5.0631,2.1947,0;6.4853,3.512,0;

Duplicates CHEMBL104498_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104498_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104498_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104498_p7.sdf

Formula	C₂₂H₂₇ClN₃O
MW	384.93
InChIKey	COZFSYRFFSZJDT-ABBFTJCINA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	54
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.91
logP	3.592
PSA	27.99
MR	122.253
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	152.75618
PM7_Total_Energy_ev	-4180.76665
PM7_Electronic_Energy_ev	-34043.87535
PM7_Dipole_Debye	7.69828
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.023
PM7_LUMO_Energy_ev	-3.791
PM7_COSMO_Area_square_ang	416.23
PM7_COSMO_Volue_cubic_ang	472.73
PM7_Electron_Affinity_ev	3.791
PM7_Ionization_Energy_ev	11.023
PM7_Energy_Gap_ev	7.232
PM7_Global_Hardness_ev	3.616
PM7_Global_Softness_ev	0.27654867256637167
PM7_Chemical_Potential_ev	-7.407
PM7_Electronigativity_ev	7.407
PM7_Back_Donation_Energy_ev	-0.904
PM7_Electrophilicity_ev	7.586234651548673
OPENEYE_Name	3-[4-[(4-chlorophenyl)methyl]piperazin-1-ium-1-yl]-1-indolin-1-yl-propan-1-one
SMILES	c1ccc2c(c1)CCN2C(=O)CC[NH+]3CCN(CC3)Cc4ccc(cc4)Cl
Canonical_SMILES	Clc1ccc(cc1)CN1CC[NH+](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/p+1/fC22H27ClN3O/h24H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCNNN+OClHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s25;/rC:;0,1.0058,0;.868,-.4978,0;11.0556,1.689,0;10.2381,.1586,0;.868,1.5138,0;11.9422,1.2154,0;11.1248,-.315,0;1.736,-.0012,0;10.208,1.1582,0;1.736,1.0058,0;11.9813,.211,0;3.0028,2.268,0;2.6938,-.3125,0;3.2858,.5023,0;7.5963,1.5699,0;8.4137,3.1001,0;6.7098,2.0435,0;7.5272,3.5736,0;9.326,1.6294,0;3.981,2.4759,0;4.9591,2.6838,0;2.6938,1.3169,0;8.4439,2.1005,0;6.6708,3.0477,0;2.3337,3.0111,0;12.8634,-.2602,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;11.0384,2.1887,0;9.8132,-.1049,0;.868,2.0138,0;12.366,1.4808,0;11.1398,-.8147,0;3.1268,-.5625,0;2.4904,-.7693,0;3.6573,.8369,0;3.6574,.1677,0;7.9309,1.1983,0;7.2881,1.1762,0;8.5696,3.5752,0;8.9086,3.0286,0;6.5553,1.5679,0;6.2145,2.1121,0;7.1948,3.9471,0;7.8365,3.9665,0;9.0904,1.1884,0;9.5616,2.0704,0;3.877,2.965,0;4.0849,1.9868,0;4.8551,3.1729,0;5.0631,2.1947,0;6.4853,3.512,0;
Duplicates	CHEMBL104498_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104498_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104498_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104498_p7.sdf