CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107631_p0 (8155)

Formula C₂₃H₂₆ClN₃O₃

MW 427.93

InChIKey FZEKBTQTBQVMTK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.54

logP 2.5293

PSA 53.09

MR 127.382

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -55.56869

PM7_Total_Energy_ev -4886.45377

PM7_Electronic_Energy_ev -42638.93916

PM7_Dipole_Debye 5.0591

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.773

PM7_LUMO_Energy_ev -0.169

PM7_COSMO_Area_square_ang 427.09

PM7_COSMO_Volue_cubic_ang 506.19

PM7_Electron_Affinity_ev 0.169

PM7_Ionization_Energy_ev 8.773

PM7_Energy_Gap_ev 8.604

PM7_Global_Hardness_ev 4.302

PM7_Global_Softness_ev 0.23245002324500233

PM7_Chemical_Potential_ev -4.471

PM7_Electronigativity_ev 4.471

PM7_Back_Donation_Energy_ev -1.0755

PM7_Electrophilicity_ev 2.3233195025569504

OPENEYE_Name methyl (2~{S})-1-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]acetyl]indoline-2-carboxylate

SMILES c1ccc2c(c1)CC(N2C(=O)CN3CCN(CC3)Cc4ccc(cc4)Cl)C(=O)OC

Canonical_SMILES COC(=O)[C@@H]1Cc2c(N1C(=O)CN1CCN(CC1)Cc1ccc(cc1)Cl)cccc2

InChI 1/C23H26ClN3O3/c1-30-23(29)21-14-18-4-2-3-5-20(18)27(21)22(28)16-26-12-10-25(11-13-26)15-17-6-8-19(24)9-7-17/h2-9,21H,10-16H2,1H3

InChI_3D 1S/C23H26ClN3O3/c1-30-23(29)21-14-18-4-2-3-5-20(18)27(21)22(28)16-26-12-10-25(11-13-26)15-17-6-8-19(24)9-7-17/h2-9,21H,10-16H2,1H3/t21-/m0/s1

AuxInfo 1/0/N:21,1,2,3,6,4,5,7,8,16,17,18,19,15,22,23,10,9,12,11,20,14,13,30,25,26,24,28,27,29/E:(6,7)(8,9)(10,11)(12,13)/rA:56cCCCCCCCCCCCCCCCCCCCCCCCNNNOOOClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;d3;s4d5;d6s9;s7d8;;;s9;;;s16;s17;s13s15;;s10;s14;s11s14s20;s16s17s22;s18s19s23;d13;d14;s13s21;s12;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s23;s23;/rC:;0,1.0058,0;.868,-.4978,0;-.4753,8.3978,0;-1.7647,7.2369,0;.868,1.5138,0;-1.1479,9.1448,0;-2.4373,7.9839,0;1.736,-.0012,0;-.7871,7.4477,0;1.736,1.0058,0;-2.1323,8.9417,0;4.0289,1.1715,0;3.2346,2.9813,0;2.6938,-.3125,0;.2395,5.0112,0;1.5287,6.172,0;.9121,4.2643,0;2.2013,5.4251,0;3.2858,.5023,0;5.188,-.1156,0;-.118,6.7045,0;2.5654,3.7244,0;2.6938,1.3169,0;.5512,5.9614,0;1.8963,4.4675,0;3.8209,2.1496,0;4.2127,3.1892,0;4.98,.8625,0;-2.8015,9.6848,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.0139,8.5011,0;-1.9185,6.7611,0;.868,2.0138,0;-.992,9.6199,0;-2.9261,7.8785,0;3.1268,-.5625,0;2.4904,-.7693,0;-.2015,5.2467,0;-.0686,4.6175,0;1.9525,6.4374,0;1.3406,6.6353,0;.4876,4.0001,0;1.0976,3.8,0;2.6437,5.1921,0;2.5084,5.8197,0;3.6574,.1677,0;5.677,-.0116,0;4.6989,-.2196,0;5.292,-.6046,0;-.4895,6.3699,0;.2536,7.0391,0;2.937,4.059,0;2.1939,3.3898,0;

Duplicates CHEMBL107631_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107631_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107631_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107631_p0.sdf

Formula	C₂₃H₂₆ClN₃O₃
MW	427.93
InChIKey	FZEKBTQTBQVMTK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.54
logP	2.5293
PSA	53.09
MR	127.382
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-55.56869
PM7_Total_Energy_ev	-4886.45377
PM7_Electronic_Energy_ev	-42638.93916
PM7_Dipole_Debye	5.0591
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.773
PM7_LUMO_Energy_ev	-0.169
PM7_COSMO_Area_square_ang	427.09
PM7_COSMO_Volue_cubic_ang	506.19
PM7_Electron_Affinity_ev	0.169
PM7_Ionization_Energy_ev	8.773
PM7_Energy_Gap_ev	8.604
PM7_Global_Hardness_ev	4.302
PM7_Global_Softness_ev	0.23245002324500233
PM7_Chemical_Potential_ev	-4.471
PM7_Electronigativity_ev	4.471
PM7_Back_Donation_Energy_ev	-1.0755
PM7_Electrophilicity_ev	2.3233195025569504
OPENEYE_Name	methyl (2~{S})-1-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]acetyl]indoline-2-carboxylate
SMILES	c1ccc2c(c1)CC(N2C(=O)CN3CCN(CC3)Cc4ccc(cc4)Cl)C(=O)OC
Canonical_SMILES	COC(=O)[C@@H]1Cc2c(N1C(=O)CN1CCN(CC1)Cc1ccc(cc1)Cl)cccc2
InChI	1/C23H26ClN3O3/c1-30-23(29)21-14-18-4-2-3-5-20(18)27(21)22(28)16-26-12-10-25(11-13-26)15-17-6-8-19(24)9-7-17/h2-9,21H,10-16H2,1H3
InChI_3D	1S/C23H26ClN3O3/c1-30-23(29)21-14-18-4-2-3-5-20(18)27(21)22(28)16-26-12-10-25(11-13-26)15-17-6-8-19(24)9-7-17/h2-9,21H,10-16H2,1H3/t21-/m0/s1
AuxInfo	1/0/N:21,1,2,3,6,4,5,7,8,16,17,18,19,15,22,23,10,9,12,11,20,14,13,30,25,26,24,28,27,29/E:(6,7)(8,9)(10,11)(12,13)/rA:56cCCCCCCCCCCCCCCCCCCCCCCCNNNOOOClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;d3;s4d5;d6s9;s7d8;;;s9;;;s16;s17;s13s15;;s10;s14;s11s14s20;s16s17s22;s18s19s23;d13;d14;s13s21;s12;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s23;s23;/rC:;0,1.0058,0;.868,-.4978,0;-.4753,8.3978,0;-1.7647,7.2369,0;.868,1.5138,0;-1.1479,9.1448,0;-2.4373,7.9839,0;1.736,-.0012,0;-.7871,7.4477,0;1.736,1.0058,0;-2.1323,8.9417,0;4.0289,1.1715,0;3.2346,2.9813,0;2.6938,-.3125,0;.2395,5.0112,0;1.5287,6.172,0;.9121,4.2643,0;2.2013,5.4251,0;3.2858,.5023,0;5.188,-.1156,0;-.118,6.7045,0;2.5654,3.7244,0;2.6938,1.3169,0;.5512,5.9614,0;1.8963,4.4675,0;3.8209,2.1496,0;4.2127,3.1892,0;4.98,.8625,0;-2.8015,9.6848,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.0139,8.5011,0;-1.9185,6.7611,0;.868,2.0138,0;-.992,9.6199,0;-2.9261,7.8785,0;3.1268,-.5625,0;2.4904,-.7693,0;-.2015,5.2467,0;-.0686,4.6175,0;1.9525,6.4374,0;1.3406,6.6353,0;.4876,4.0001,0;1.0976,3.8,0;2.6437,5.1921,0;2.5084,5.8197,0;3.6574,.1677,0;5.677,-.0116,0;4.6989,-.2196,0;5.292,-.6046,0;-.4895,6.3699,0;.2536,7.0391,0;2.937,4.059,0;2.1939,3.3898,0;
Duplicates	CHEMBL107631_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107631_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107631_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107631_p0.sdf