CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104756_p0 (4950)

Formula C₂₃H₂₈ClN₃O

MW 397.95

InChIKey TTZNELRVLAJFTQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.89

logP 3.7647

PSA 26.79

MR 126.097

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 11.13138

PM7_Total_Energy_ev -4323.24017

PM7_Electronic_Energy_ev -37519.44011

PM7_Dipole_Debye 6.46516

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.596

PM7_LUMO_Energy_ev -0.177

PM7_COSMO_Area_square_ang 418.87

PM7_COSMO_Volue_cubic_ang 487.73

PM7_Electron_Affinity_ev 0.177

PM7_Ionization_Energy_ev 8.596

PM7_Energy_Gap_ev 8.419

PM7_Global_Hardness_ev 4.2095

PM7_Global_Softness_ev 0.2375579047392802

PM7_Chemical_Potential_ev -4.3865

PM7_Electronigativity_ev 4.3865

PM7_Back_Donation_Energy_ev -1.052375

PM7_Electrophilicity_ev 2.2854712257987884

OPENEYE_Name 2-[(3~{S},5~{R})-4-[(4-chlorophenyl)methyl]-3,5-dimethyl-piperazin-1-yl]-1-indolin-1-yl-ethanone

SMILES c1ccc2c(c1)CCN2C(=O)CN3CC(N(C(C3)C)Cc4ccc(cc4)Cl)C

Canonical_SMILES Clc1ccc(cc1)CN1[C@H](C)CN(C[C@@H]1C)CC(=O)N1CCc2c1cccc2

InChI 1/C23H28ClN3O/c1-17-13-25(14-18(2)27(17)15-19-7-9-21(24)10-8-19)16-23(28)26-12-11-20-5-3-4-6-22(20)26/h3-10,17-18H,11-16H2,1-2H3

InChI_3D 1S/C23H28ClN3O/c1-17-13-25(14-18(2)27(17)15-19-7-9-21(24)10-8-19)16-23(28)26-12-11-20-5-3-4-6-22(20)26/h3-10,17-18H,11-16H2,1-2H3/t17-,18+

AuxInfo 1/0/N:20,21,1,2,3,6,4,5,7,8,14,15,16,17,22,23,18,19,10,9,12,11,13,28,25,24,26,27/E:(1,2)(7,8)(9,10)(13,14)(17,18)/rA:56cCCCCCCCCCCCCCCCCCCCCCCCNNNOClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;d3;s4d5;d6s9;s7d8;;s9;s14;;;s16;s17;s18;s19;s10;s13;s11s13s15;s16s17s23;s18s19s22;d13;s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;/rC:;0,1.0058,0;.868,-.4978,0;-1.2089,8.2419,0;-2.4983,7.0809,0;.868,1.5138,0;-1.8816,8.9889,0;-3.1709,7.8279,0;1.736,-.0012,0;-1.5207,7.2917,0;1.736,1.0058,0;-2.866,8.7857,0;3.0028,2.268,0;2.6938,-.3125,0;3.2858,.5023,0;1.9762,4.7044,0;.687,3.5436,0;1.3036,5.4514,0;.0144,4.2905,0;2.7895,6.3759,0;-.8703,4.7566,0;-.8516,6.5486,0;2.3337,3.0111,0;2.6938,1.3169,0;1.6645,3.7542,0;.3194,5.2481,0;3.981,2.4759,0;-3.5351,9.5288,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;-.7197,8.3452,0;-2.6521,6.6052,0;.868,2.0138,0;-1.7257,9.464,0;-3.6597,7.7225,0;3.1268,-.5625,0;2.4904,-.7693,0;3.6573,.8369,0;3.6574,.1677,0;2.4172,4.4689,0;2.2843,5.0982,0;.2632,3.2782,0;.8751,3.0804,0;1.1181,5.9157,0;-.2927,3.8959,0;3.0536,5.9513,0;2.5253,6.8004,0;3.214,6.64,0;-.6373,5.199,0;-1.1034,4.3142,0;-1.3127,4.9896,0;-1.2231,6.214,0;-.48,6.8831,0;2.7052,3.3457,0;1.9621,2.6765,0;

Duplicates CHEMBL104756_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104756_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104756_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104756_p0.sdf

Formula	C₂₃H₂₈ClN₃O
MW	397.95
InChIKey	TTZNELRVLAJFTQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.89
logP	3.7647
PSA	26.79
MR	126.097
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	11.13138
PM7_Total_Energy_ev	-4323.24017
PM7_Electronic_Energy_ev	-37519.44011
PM7_Dipole_Debye	6.46516
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.596
PM7_LUMO_Energy_ev	-0.177
PM7_COSMO_Area_square_ang	418.87
PM7_COSMO_Volue_cubic_ang	487.73
PM7_Electron_Affinity_ev	0.177
PM7_Ionization_Energy_ev	8.596
PM7_Energy_Gap_ev	8.419
PM7_Global_Hardness_ev	4.2095
PM7_Global_Softness_ev	0.2375579047392802
PM7_Chemical_Potential_ev	-4.3865
PM7_Electronigativity_ev	4.3865
PM7_Back_Donation_Energy_ev	-1.052375
PM7_Electrophilicity_ev	2.2854712257987884
OPENEYE_Name	2-[(3~{S},5~{R})-4-[(4-chlorophenyl)methyl]-3,5-dimethyl-piperazin-1-yl]-1-indolin-1-yl-ethanone
SMILES	c1ccc2c(c1)CCN2C(=O)CN3CC(N(C(C3)C)Cc4ccc(cc4)Cl)C
Canonical_SMILES	Clc1ccc(cc1)CN1[C@H](C)CN(C[C@@H]1C)CC(=O)N1CCc2c1cccc2
InChI	1/C23H28ClN3O/c1-17-13-25(14-18(2)27(17)15-19-7-9-21(24)10-8-19)16-23(28)26-12-11-20-5-3-4-6-22(20)26/h3-10,17-18H,11-16H2,1-2H3
InChI_3D	1S/C23H28ClN3O/c1-17-13-25(14-18(2)27(17)15-19-7-9-21(24)10-8-19)16-23(28)26-12-11-20-5-3-4-6-22(20)26/h3-10,17-18H,11-16H2,1-2H3/t17-,18+
AuxInfo	1/0/N:20,21,1,2,3,6,4,5,7,8,14,15,16,17,22,23,18,19,10,9,12,11,13,28,25,24,26,27/E:(1,2)(7,8)(9,10)(13,14)(17,18)/rA:56cCCCCCCCCCCCCCCCCCCCCCCCNNNOClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;d3;s4d5;d6s9;s7d8;;s9;s14;;;s16;s17;s18;s19;s10;s13;s11s13s15;s16s17s23;s18s19s22;d13;s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;/rC:;0,1.0058,0;.868,-.4978,0;-1.2089,8.2419,0;-2.4983,7.0809,0;.868,1.5138,0;-1.8816,8.9889,0;-3.1709,7.8279,0;1.736,-.0012,0;-1.5207,7.2917,0;1.736,1.0058,0;-2.866,8.7857,0;3.0028,2.268,0;2.6938,-.3125,0;3.2858,.5023,0;1.9762,4.7044,0;.687,3.5436,0;1.3036,5.4514,0;.0144,4.2905,0;2.7895,6.3759,0;-.8703,4.7566,0;-.8516,6.5486,0;2.3337,3.0111,0;2.6938,1.3169,0;1.6645,3.7542,0;.3194,5.2481,0;3.981,2.4759,0;-3.5351,9.5288,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;-.7197,8.3452,0;-2.6521,6.6052,0;.868,2.0138,0;-1.7257,9.464,0;-3.6597,7.7225,0;3.1268,-.5625,0;2.4904,-.7693,0;3.6573,.8369,0;3.6574,.1677,0;2.4172,4.4689,0;2.2843,5.0982,0;.2632,3.2782,0;.8751,3.0804,0;1.1181,5.9157,0;-.2927,3.8959,0;3.0536,5.9513,0;2.5253,6.8004,0;3.214,6.64,0;-.6373,5.199,0;-1.1034,4.3142,0;-1.3127,4.9896,0;-1.2231,6.214,0;-.48,6.8831,0;2.7052,3.3457,0;1.9621,2.6765,0;
Duplicates	CHEMBL104756_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104756_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104756_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104756_p0.sdf