CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105172_p7 (5373)

Formula C₂₂H₂₆Cl₂N₃O

MW 419.37

InChIKey HGHMYQHNOCBXIF-QPKHUUFCNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 54

Number_Heavy_Atoms 28

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 3.98

logP 4.2438

PSA 27.99

MR 127.263

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 140.12384

PM7_Total_Energy_ev -4434.37325

PM7_Electronic_Energy_ev -37350.5765

PM7_Dipole_Debye 7.24689

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.547

PM7_LUMO_Energy_ev -3.777

PM7_COSMO_Area_square_ang 421.96

PM7_COSMO_Volue_cubic_ang 495.69

PM7_Electron_Affinity_ev 3.777

PM7_Ionization_Energy_ev 11.547

PM7_Energy_Gap_ev 7.77

PM7_Global_Hardness_ev 3.885

PM7_Global_Softness_ev 0.2574002574002574

PM7_Chemical_Potential_ev -7.662

PM7_Electronigativity_ev 7.662

PM7_Back_Donation_Energy_ev -0.97125

PM7_Electrophilicity_ev 7.555501158301158

OPENEYE_Name 2-[4-[(2,5-dichlorophenyl)methyl]piperazin-1-ium-1-yl]-1-[(2~{R})-2-methylindolin-1-yl]ethanone

SMILES c1ccc2c(c1)CC(N2C(=O)C[NH+]3CCN(CC3)Cc4cc(ccc4Cl)Cl)C

Canonical_SMILES Clc1ccc(c(c1)CN1CC[NH+](CC1)CC(=O)N1[C@H](C)Cc2c1cccc2)Cl

InChI 1/C22H25Cl2N3O/c1-16-12-17-4-2-3-5-21(17)27(16)22(28)15-26-10-8-25(9-11-26)14-18-13-19(23)6-7-20(18)24/h2-7,13,16H,8-12,14-15H2,1H3/p+1/fC22H26Cl2N3O/h26H/q+1

InChI_3D 1S/C22H25Cl2N3O/c1-16-12-17-4-2-3-5-21(17)27(16)22(28)15-26-10-8-25(9-11-26)14-18-13-19(23)6-7-20(18)24/h2-7,13,16H,8-12,14-15H2,1H3/p+1/t16-/m1/s1

AuxInfo 1/1/N:20,1,2,3,4,5,6,15,16,17,18,14,7,21,22,19,8,9,11,12,10,13,27,28,24,25,23,26/E:(8,9)(10,11)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCCCNNN+OClClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;s7;d4s8;s5d7;s6d9;;s8;;;s15;s16;s14;s19;s9;s13;s10s13s19;s15s16s21;s17s18s22;d13;s11;s12;s1;s2;s3;s4;s5;s6;s7;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;.868,1.5138,0;1.1871,11.0366,0;2.0751,10.5657,0;.3741,9.5039,0;1.736,-.0012,0;1.2621,9.0329,0;1.736,1.0058,0;.3411,10.5034,0;2.1171,9.5614,0;3.2346,2.9813,0;2.6938,-.3125,0;2.2115,6.5653,0;.4776,6.508,0;2.2446,5.5607,0;.5108,5.5035,0;3.2858,.5023,0;4.0289,1.1715,0;1.2951,8.0334,0;2.5654,3.7244,0;2.6938,1.3169,0;1.3281,7.034,0;1.3944,5.0249,0;4.2127,3.1892,0;-.5424,10.9719,0;3.0006,9.0928,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;1.1684,11.5363,0;2.4981,10.8323,0;-.05,9.2391,0;3.1268,-.5625,0;2.4904,-.7693,0;2.366,7.0408,0;2.7065,6.4952,0;-.0118,6.4055,0;.292,6.9723,0;2.7337,5.6647,0;2.4328,5.0975,0;.3535,5.0289,0;.0159,5.575,0;3.6574,.1677,0;4.3635,.7999,0;3.6943,1.543,0;4.4004,1.5061,0;1.7949,8.0499,0;.7954,8.0169,0;2.1939,3.3898,0;2.937,4.059,0;1.0851,4.6321,0;

Duplicates CHEMBL105172_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105172_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105172_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105172_p7.sdf

Formula	C₂₂H₂₆Cl₂N₃O
MW	419.37
InChIKey	HGHMYQHNOCBXIF-QPKHUUFCNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	54
Number_Heavy_Atoms	28
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	3.98
logP	4.2438
PSA	27.99
MR	127.263
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	140.12384
PM7_Total_Energy_ev	-4434.37325
PM7_Electronic_Energy_ev	-37350.5765
PM7_Dipole_Debye	7.24689
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.547
PM7_LUMO_Energy_ev	-3.777
PM7_COSMO_Area_square_ang	421.96
PM7_COSMO_Volue_cubic_ang	495.69
PM7_Electron_Affinity_ev	3.777
PM7_Ionization_Energy_ev	11.547
PM7_Energy_Gap_ev	7.77
PM7_Global_Hardness_ev	3.885
PM7_Global_Softness_ev	0.2574002574002574
PM7_Chemical_Potential_ev	-7.662
PM7_Electronigativity_ev	7.662
PM7_Back_Donation_Energy_ev	-0.97125
PM7_Electrophilicity_ev	7.555501158301158
OPENEYE_Name	2-[4-[(2,5-dichlorophenyl)methyl]piperazin-1-ium-1-yl]-1-[(2~{R})-2-methylindolin-1-yl]ethanone
SMILES	c1ccc2c(c1)CC(N2C(=O)C[NH+]3CCN(CC3)Cc4cc(ccc4Cl)Cl)C
Canonical_SMILES	Clc1ccc(c(c1)CN1CC[NH+](CC1)CC(=O)N1[C@H](C)Cc2c1cccc2)Cl
InChI	1/C22H25Cl2N3O/c1-16-12-17-4-2-3-5-21(17)27(16)22(28)15-26-10-8-25(9-11-26)14-18-13-19(23)6-7-20(18)24/h2-7,13,16H,8-12,14-15H2,1H3/p+1/fC22H26Cl2N3O/h26H/q+1
InChI_3D	1S/C22H25Cl2N3O/c1-16-12-17-4-2-3-5-21(17)27(16)22(28)15-26-10-8-25(9-11-26)14-18-13-19(23)6-7-20(18)24/h2-7,13,16H,8-12,14-15H2,1H3/p+1/t16-/m1/s1
AuxInfo	1/1/N:20,1,2,3,4,5,6,15,16,17,18,14,7,21,22,19,8,9,11,12,10,13,27,28,24,25,23,26/E:(8,9)(10,11)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCCCNNN+OClClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;s7;d4s8;s5d7;s6d9;;s8;;;s15;s16;s14;s19;s9;s13;s10s13s19;s15s16s21;s17s18s22;d13;s11;s12;s1;s2;s3;s4;s5;s6;s7;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;.868,1.5138,0;1.1871,11.0366,0;2.0751,10.5657,0;.3741,9.5039,0;1.736,-.0012,0;1.2621,9.0329,0;1.736,1.0058,0;.3411,10.5034,0;2.1171,9.5614,0;3.2346,2.9813,0;2.6938,-.3125,0;2.2115,6.5653,0;.4776,6.508,0;2.2446,5.5607,0;.5108,5.5035,0;3.2858,.5023,0;4.0289,1.1715,0;1.2951,8.0334,0;2.5654,3.7244,0;2.6938,1.3169,0;1.3281,7.034,0;1.3944,5.0249,0;4.2127,3.1892,0;-.5424,10.9719,0;3.0006,9.0928,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;1.1684,11.5363,0;2.4981,10.8323,0;-.05,9.2391,0;3.1268,-.5625,0;2.4904,-.7693,0;2.366,7.0408,0;2.7065,6.4952,0;-.0118,6.4055,0;.292,6.9723,0;2.7337,5.6647,0;2.4328,5.0975,0;.3535,5.0289,0;.0159,5.575,0;3.6574,.1677,0;4.3635,.7999,0;3.6943,1.543,0;4.4004,1.5061,0;1.7949,8.0499,0;.7954,8.0169,0;2.1939,3.3898,0;2.937,4.059,0;1.0851,4.6321,0;
Duplicates	CHEMBL105172_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105172_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105172_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105172_p7.sdf