CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104399_p7 (4570)

Formula C₂₂H₂₇ClN₃O

MW 384.93

InChIKey JAMGASWUKANWIE-RRHALNLFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 54

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

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 3.36

logP 3.5904

PSA 27.99

MR 122.253

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 150.97121

PM7_Total_Energy_ev -4180.77748

PM7_Electronic_Energy_ev -35152.25951

PM7_Dipole_Debye 10.42283

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.551

PM7_LUMO_Energy_ev -3.707

PM7_COSMO_Area_square_ang 407.55

PM7_COSMO_Volue_cubic_ang 472.53

PM7_Electron_Affinity_ev 3.707

PM7_Ionization_Energy_ev 11.551

PM7_Energy_Gap_ev 7.844

PM7_Global_Hardness_ev 3.922

PM7_Global_Softness_ev 0.25497195308516063

PM7_Chemical_Potential_ev -7.629

PM7_Electronigativity_ev 7.629

PM7_Back_Donation_Energy_ev -0.9805

PM7_Electrophilicity_ev 7.419893039265681

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

SMILES c1ccc2c(c1)CCN2C(=O)C[NH+]3CCN(CC3C)Cc4ccc(cc4)Cl

Canonical_SMILES Clc1ccc(cc1)CN1CC[N@@H+]([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/p+1/fC22H27ClN3O/h25H/q+1

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/p+1/t17-/m1/s1

AuxInfo 1/1/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)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCCCNNN+OClHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s25;/rC:;0,1.0058,0;.868,-.4978,0;10.0774,1.4811,0;9.26,-.0493,0;.868,1.5138,0;10.9641,1.0075,0;10.1466,-.5229,0;1.736,-.0012,0;9.2299,.9503,0;1.736,1.0058,0;11.0032,.0031,0;3.0028,2.268,0;2.6938,-.3125,0;3.2858,.5023,0;6.6182,1.362,0;5.7317,1.8355,0;7.4356,2.8922,0;6.549,3.3657,0;5.3856,4.673,0;8.3478,1.4215,0;3.981,2.4759,0;2.6938,1.3169,0;7.4658,1.8926,0;5.6927,2.8397,0;2.3337,3.0111,0;11.8852,-.4681,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;10.0602,1.9808,0;8.8351,-.3128,0;.868,2.0138,0;11.3878,1.2729,0;10.1616,-1.0227,0;3.1268,-.5625,0;2.4904,-.7693,0;3.6573,.8369,0;3.6574,.1677,0;6.9527,.9904,0;6.31,.9683,0;5.5772,1.36,0;5.2364,1.9042,0;7.5914,3.3672,0;7.9304,2.8207,0;6.8584,3.7585,0;5.0121,4.3405,0;5.7591,5.0054,0;5.0532,5.0465,0;8.1123,.9804,0;8.5834,1.8625,0;3.877,2.965,0;4.0849,1.9868,0;5.5072,3.3041,0;

Duplicates CHEMBL104399_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104399_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104399_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104399_p7.sdf

Formula	C₂₂H₂₇ClN₃O
MW	384.93
InChIKey	JAMGASWUKANWIE-RRHALNLFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	54
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
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	3.36
logP	3.5904
PSA	27.99
MR	122.253
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	150.97121
PM7_Total_Energy_ev	-4180.77748
PM7_Electronic_Energy_ev	-35152.25951
PM7_Dipole_Debye	10.42283
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.551
PM7_LUMO_Energy_ev	-3.707
PM7_COSMO_Area_square_ang	407.55
PM7_COSMO_Volue_cubic_ang	472.53
PM7_Electron_Affinity_ev	3.707
PM7_Ionization_Energy_ev	11.551
PM7_Energy_Gap_ev	7.844
PM7_Global_Hardness_ev	3.922
PM7_Global_Softness_ev	0.25497195308516063
PM7_Chemical_Potential_ev	-7.629
PM7_Electronigativity_ev	7.629
PM7_Back_Donation_Energy_ev	-0.9805
PM7_Electrophilicity_ev	7.419893039265681
OPENEYE_Name	2-[(1~{R},2~{R},4~{S})-4-[(4-chlorophenyl)methyl]-2-methyl-piperazin-1-ium-1-yl]-1-indolin-1-yl-ethanone
SMILES	c1ccc2c(c1)CCN2C(=O)C[NH+]3CCN(CC3C)Cc4ccc(cc4)Cl
Canonical_SMILES	Clc1ccc(cc1)CN1CC[N@@H+]([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/p+1/fC22H27ClN3O/h25H/q+1
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/p+1/t17-/m1/s1
AuxInfo	1/1/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)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCCCNNN+OClHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s25;/rC:;0,1.0058,0;.868,-.4978,0;10.0774,1.4811,0;9.26,-.0493,0;.868,1.5138,0;10.9641,1.0075,0;10.1466,-.5229,0;1.736,-.0012,0;9.2299,.9503,0;1.736,1.0058,0;11.0032,.0031,0;3.0028,2.268,0;2.6938,-.3125,0;3.2858,.5023,0;6.6182,1.362,0;5.7317,1.8355,0;7.4356,2.8922,0;6.549,3.3657,0;5.3856,4.673,0;8.3478,1.4215,0;3.981,2.4759,0;2.6938,1.3169,0;7.4658,1.8926,0;5.6927,2.8397,0;2.3337,3.0111,0;11.8852,-.4681,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;10.0602,1.9808,0;8.8351,-.3128,0;.868,2.0138,0;11.3878,1.2729,0;10.1616,-1.0227,0;3.1268,-.5625,0;2.4904,-.7693,0;3.6573,.8369,0;3.6574,.1677,0;6.9527,.9904,0;6.31,.9683,0;5.5772,1.36,0;5.2364,1.9042,0;7.5914,3.3672,0;7.9304,2.8207,0;6.8584,3.7585,0;5.0121,4.3405,0;5.7591,5.0054,0;5.0532,5.0465,0;8.1123,.9804,0;8.5834,1.8625,0;3.877,2.965,0;4.0849,1.9868,0;5.5072,3.3041,0;
Duplicates	CHEMBL104399_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104399_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104399_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104399_p7.sdf