CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104678_p0 (4860)

Formula C₂₂H₂₅Cl₂N₃O

MW 418.37

InChIKey WVYXCJHHNDTVPH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

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 3.98

logP 4.0296

PSA 26.79

MR 126.3

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 8.10348

PM7_Total_Energy_ev -4426.79771

PM7_Electronic_Energy_ev -36892.15277

PM7_Dipole_Debye 5.32578

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.674

PM7_LUMO_Energy_ev -0.577

PM7_COSMO_Area_square_ang 421.91

PM7_COSMO_Volue_cubic_ang 493.47

PM7_Electron_Affinity_ev 0.577

PM7_Ionization_Energy_ev 8.674

PM7_Energy_Gap_ev 8.097

PM7_Global_Hardness_ev 4.0485

PM7_Global_Softness_ev 0.24700506360380386

PM7_Chemical_Potential_ev -4.6255

PM7_Electronigativity_ev 4.6255

PM7_Back_Donation_Energy_ev -1.012125

PM7_Electrophilicity_ev 2.6423675744102755

OPENEYE_Name 2-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-1-[(2~{R})-2-methylindolin-1-yl]ethanone

SMILES c1ccc2c(c1)CC(N2C(=O)CN3CCN(CC3)Cc4ccc(c(c4)Cl)Cl)C

Canonical_SMILES C[C@@H]1Cc2c(N1C(=O)CN1CCN(CC1)Cc1ccc(c(c1)Cl)Cl)cccc2

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

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

AuxInfo 1/0/N:20,1,2,3,5,4,6,15,16,17,18,14,7,21,22,19,9,8,11,12,10,13,27,28,24,25,23,26/E:(8,9)(10,11)/rA:53cCCCCCCCCCCCCCCCCCCCCCCNNNOClClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d3;s4d7;d5s8;s6;s7d11;;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;/rC:;0,1.0058,0;.868,-.4978,0;-.4795,8.3992,0;.868,1.5138,0;-1.1454,9.1453,0;-1.7706,7.2401,0;1.736,-.0012,0;-.7871,7.4477,0;1.736,1.0058,0;-2.1289,8.9377,0;-2.4465,7.984,0;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;4.0289,1.1715,0;-.118,6.7045,0;2.5654,3.7244,0;2.6938,1.3169,0;.5512,5.9614,0;1.8963,4.4675,0;4.2127,3.1892,0;-2.7948,9.6838,0;-3.425,7.7775,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.0098,8.5024,0;.868,2.0138,0;-.9895,9.6203,0;-1.9244,6.7643,0;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;4.3635,.7999,0;3.6943,1.543,0;4.4004,1.5061,0;-.4895,6.3699,0;.2536,7.0391,0;2.937,4.059,0;2.1939,3.3898,0;

Duplicates CHEMBL104678_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104678_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104678_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104678_p0.sdf

Formula	C₂₂H₂₅Cl₂N₃O
MW	418.37
InChIKey	WVYXCJHHNDTVPH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
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	3.98
logP	4.0296
PSA	26.79
MR	126.3
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	8.10348
PM7_Total_Energy_ev	-4426.79771
PM7_Electronic_Energy_ev	-36892.15277
PM7_Dipole_Debye	5.32578
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.674
PM7_LUMO_Energy_ev	-0.577
PM7_COSMO_Area_square_ang	421.91
PM7_COSMO_Volue_cubic_ang	493.47
PM7_Electron_Affinity_ev	0.577
PM7_Ionization_Energy_ev	8.674
PM7_Energy_Gap_ev	8.097
PM7_Global_Hardness_ev	4.0485
PM7_Global_Softness_ev	0.24700506360380386
PM7_Chemical_Potential_ev	-4.6255
PM7_Electronigativity_ev	4.6255
PM7_Back_Donation_Energy_ev	-1.012125
PM7_Electrophilicity_ev	2.6423675744102755
OPENEYE_Name	2-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-1-[(2~{R})-2-methylindolin-1-yl]ethanone
SMILES	c1ccc2c(c1)CC(N2C(=O)CN3CCN(CC3)Cc4ccc(c(c4)Cl)Cl)C
Canonical_SMILES	C[C@@H]1Cc2c(N1C(=O)CN1CCN(CC1)Cc1ccc(c(c1)Cl)Cl)cccc2
InChI	1/C22H25Cl2N3O/c1-16-12-18-4-2-3-5-21(18)27(16)22(28)15-26-10-8-25(9-11-26)14-17-6-7-19(23)20(24)13-17/h2-7,13,16H,8-12,14-15H2,1H3
InChI_3D	1S/C22H25Cl2N3O/c1-16-12-18-4-2-3-5-21(18)27(16)22(28)15-26-10-8-25(9-11-26)14-17-6-7-19(23)20(24)13-17/h2-7,13,16H,8-12,14-15H2,1H3/t16-/m1/s1
AuxInfo	1/0/N:20,1,2,3,5,4,6,15,16,17,18,14,7,21,22,19,9,8,11,12,10,13,27,28,24,25,23,26/E:(8,9)(10,11)/rA:53cCCCCCCCCCCCCCCCCCCCCCCNNNOClClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d3;s4d7;d5s8;s6;s7d11;;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;/rC:;0,1.0058,0;.868,-.4978,0;-.4795,8.3992,0;.868,1.5138,0;-1.1454,9.1453,0;-1.7706,7.2401,0;1.736,-.0012,0;-.7871,7.4477,0;1.736,1.0058,0;-2.1289,8.9377,0;-2.4465,7.984,0;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;4.0289,1.1715,0;-.118,6.7045,0;2.5654,3.7244,0;2.6938,1.3169,0;.5512,5.9614,0;1.8963,4.4675,0;4.2127,3.1892,0;-2.7948,9.6838,0;-3.425,7.7775,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.0098,8.5024,0;.868,2.0138,0;-.9895,9.6203,0;-1.9244,6.7643,0;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;4.3635,.7999,0;3.6943,1.543,0;4.4004,1.5061,0;-.4895,6.3699,0;.2536,7.0391,0;2.937,4.059,0;2.1939,3.3898,0;
Duplicates	CHEMBL104678_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104678_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104678_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104678_p0.sdf