CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106862_p7 (7280)

Formula C₂₃H₂₉ClN₃O₂

MW 414.95

InChIKey HMRRDGDXTNUCPS-MOTUYZILNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 58

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 61

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.22

logP 3.599

PSA 37.22

MR 128.745

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 110.60945

PM7_Total_Energy_ev -4625.74373

PM7_Electronic_Energy_ev -39866.46143

PM7_Dipole_Debye 7.40737

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.318

PM7_LUMO_Energy_ev -3.671

PM7_COSMO_Area_square_ang 433.1

PM7_COSMO_Volue_cubic_ang 504.27

PM7_Electron_Affinity_ev 3.671

PM7_Ionization_Energy_ev 11.318

PM7_Energy_Gap_ev 7.647

PM7_Global_Hardness_ev 3.8235

PM7_Global_Softness_ev 0.2615404733882568

PM7_Chemical_Potential_ev -7.4945

PM7_Electronigativity_ev 7.4945

PM7_Back_Donation_Energy_ev -0.955875

PM7_Electrophilicity_ev 7.345041225317118

OPENEYE_Name 2-[4-[(4-chloro-2-methoxy-phenyl)methyl]piperazin-1-ium-1-yl]-1-[(2~{R})-2-methylindolin-1-yl]ethanone

SMILES c1ccc2c(c1)CC(N2C(=O)C[NH+]3CCN(CC3)Cc4ccc(cc4OC)Cl)C

Canonical_SMILES COc1cc(Cl)ccc1CN1CC[NH+](CC1)CC(=O)N1[C@H](C)Cc2c1cccc2

InChI 1/C23H28ClN3O2/c1-17-13-18-5-3-4-6-21(18)27(17)23(28)16-26-11-9-25(10-12-26)15-19-7-8-20(24)14-22(19)29-2/h3-8,14,17H,9-13,15-16H2,1-2H3/p+1/fC23H29ClN3O2/h26H/q+1

InChI_3D 1S/C23H28ClN3O2/c1-17-13-18-5-3-4-6-21(18)27(17)23(28)16-26-11-9-25(10-12-26)15-19-7-8-20(24)14-22(19)29-2/h3-8,14,17H,9-13,15-16H2,1-2H3/p+1/t17-/m1/s1

AuxInfo 1/1/N:20,21,1,2,3,5,4,6,15,16,17,18,14,7,22,23,19,8,9,12,10,11,13,29,25,26,24,27,28/E:(9,10)(11,12)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCCCCCNNN+OOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d3;s4;d5s8;s7d9;s6d7;;s8;;;s15;s16;s14;s19;;s9;s13;s10s13s19;s15s16s22;s17s18s23;d13;s11s21;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s26;/rC:;0,1.0058,0;.868,-.4978,0;.3787,9.5015,0;.868,1.5138,0;.3455,10.5062,0;2.0796,10.5634,0;1.736,-.0012,0;1.2621,9.0329,0;1.736,1.0058,0;2.1128,9.5587,0;1.1958,11.0422,0;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;3.844,9.6134,0;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;2.9941,9.0863,0;1.1628,12.0417,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;-.0454,9.2367,0;.868,2.0138,0;-.0962,10.7404,0;2.5049,10.8263,0;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;3.5804,10.0383,0;4.1075,9.1885,0;4.2689,9.8769,0;.7954,8.0169,0;1.7949,8.0499,0;2.1939,3.3898,0;2.937,4.059,0;1.0851,4.6321,0;

Duplicates CHEMBL106862_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106862_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106862_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106862_p7.sdf

Formula	C₂₃H₂₉ClN₃O₂
MW	414.95
InChIKey	HMRRDGDXTNUCPS-MOTUYZILNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	58
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	61
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.22
logP	3.599
PSA	37.22
MR	128.745
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	110.60945
PM7_Total_Energy_ev	-4625.74373
PM7_Electronic_Energy_ev	-39866.46143
PM7_Dipole_Debye	7.40737
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.318
PM7_LUMO_Energy_ev	-3.671
PM7_COSMO_Area_square_ang	433.1
PM7_COSMO_Volue_cubic_ang	504.27
PM7_Electron_Affinity_ev	3.671
PM7_Ionization_Energy_ev	11.318
PM7_Energy_Gap_ev	7.647
PM7_Global_Hardness_ev	3.8235
PM7_Global_Softness_ev	0.2615404733882568
PM7_Chemical_Potential_ev	-7.4945
PM7_Electronigativity_ev	7.4945
PM7_Back_Donation_Energy_ev	-0.955875
PM7_Electrophilicity_ev	7.345041225317118
OPENEYE_Name	2-[4-[(4-chloro-2-methoxy-phenyl)methyl]piperazin-1-ium-1-yl]-1-[(2~{R})-2-methylindolin-1-yl]ethanone
SMILES	c1ccc2c(c1)CC(N2C(=O)C[NH+]3CCN(CC3)Cc4ccc(cc4OC)Cl)C
Canonical_SMILES	COc1cc(Cl)ccc1CN1CC[NH+](CC1)CC(=O)N1[C@H](C)Cc2c1cccc2
InChI	1/C23H28ClN3O2/c1-17-13-18-5-3-4-6-21(18)27(17)23(28)16-26-11-9-25(10-12-26)15-19-7-8-20(24)14-22(19)29-2/h3-8,14,17H,9-13,15-16H2,1-2H3/p+1/fC23H29ClN3O2/h26H/q+1
InChI_3D	1S/C23H28ClN3O2/c1-17-13-18-5-3-4-6-21(18)27(17)23(28)16-26-11-9-25(10-12-26)15-19-7-8-20(24)14-22(19)29-2/h3-8,14,17H,9-13,15-16H2,1-2H3/p+1/t17-/m1/s1
AuxInfo	1/1/N:20,21,1,2,3,5,4,6,15,16,17,18,14,7,22,23,19,8,9,12,10,11,13,29,25,26,24,27,28/E:(9,10)(11,12)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCCCCCNNN+OOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d3;s4;d5s8;s7d9;s6d7;;s8;;;s15;s16;s14;s19;;s9;s13;s10s13s19;s15s16s22;s17s18s23;d13;s11s21;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s26;/rC:;0,1.0058,0;.868,-.4978,0;.3787,9.5015,0;.868,1.5138,0;.3455,10.5062,0;2.0796,10.5634,0;1.736,-.0012,0;1.2621,9.0329,0;1.736,1.0058,0;2.1128,9.5587,0;1.1958,11.0422,0;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;3.844,9.6134,0;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;2.9941,9.0863,0;1.1628,12.0417,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;-.0454,9.2367,0;.868,2.0138,0;-.0962,10.7404,0;2.5049,10.8263,0;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;3.5804,10.0383,0;4.1075,9.1885,0;4.2689,9.8769,0;.7954,8.0169,0;1.7949,8.0499,0;2.1939,3.3898,0;2.937,4.059,0;1.0851,4.6321,0;
Duplicates	CHEMBL106862_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106862_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106862_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106862_p7.sdf