CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107384_s0_p0 (7881)

Formula C₂₄H₃₀ClN₃O

MW 411.97

InChIKey WIDARYDIQORZIK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 62

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 4.27

logP 4.1113

PSA 26.79

MR 130.787

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 2.51217

PM7_Total_Energy_ev -4473.3048

PM7_Electronic_Energy_ev -40053.0474

PM7_Dipole_Debye 3.91432

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.591

PM7_LUMO_Energy_ev -0.232

PM7_COSMO_Area_square_ang 426.87

PM7_COSMO_Volue_cubic_ang 515.32

PM7_Electron_Affinity_ev 0.232

PM7_Ionization_Energy_ev 8.591

PM7_Energy_Gap_ev 8.359

PM7_Global_Hardness_ev 4.1795

PM7_Global_Softness_ev 0.23926306974518483

PM7_Chemical_Potential_ev -4.4115

PM7_Electronigativity_ev 4.4115

PM7_Back_Donation_Energy_ev -1.044875

PM7_Electrophilicity_ev 2.3281890477329825

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

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

Canonical_SMILES Clc1ccc(cc1)CN1CCN(CC1)CC(=O)N1c2ccccc2C([C@H]1C)(C)C

InChI 1/C24H30ClN3O/c1-18-24(2,3)21-6-4-5-7-22(21)28(18)23(29)17-27-14-12-26(13-15-27)16-19-8-10-20(25)11-9-19/h4-11,18H,12-17H2,1-3H3

InChI_3D 1S/C24H30ClN3O/c1-18-24(2,3)21-6-4-5-7-22(21)28(18)23(29)17-27-14-12-26(13-15-27)16-19-8-10-20(25)11-9-19/h4-11,18H,12-17H2,1-3H3/t18-/m1/s1

AuxInfo 1/0/N:20,21,22,1,2,3,6,4,5,7,8,14,15,16,17,23,24,18,10,12,9,11,13,19,29,26,27,25,28/E:(2,3)(8,9)(10,11)(12,13)(14,15)/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCNNNOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;d3;s4d5;d6s9;s7d8;;;;s14;s15;;s9s18;s18;s19;s19;s10;s13;s11s13s18;s14s15s23;s16s17s24;d13;s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;/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;3.2346,2.9813,0;.2395,5.0112,0;1.5287,6.172,0;.9121,4.2643,0;2.2013,5.4251,0;3.2858,.5023,0;2.6938,-.3125,0;4.0289,1.1715,0;4.2093,-1.1876,0;2.287,-1.226,0;-.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;-2.8015,9.6848,0;-.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;-.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;4.4593,-.7546,0;3.9593,-1.6206,0;4.6423,-1.4376,0;1.8302,-1.0226,0;2.7438,-1.4294,0;2.0836,-1.6828,0;-.4895,6.3699,0;.2536,7.0391,0;2.937,4.059,0;2.1939,3.3898,0;

Duplicates CHEMBL107384_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107384_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107384_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107384_s0_p0.sdf

Formula	C₂₄H₃₀ClN₃O
MW	411.97
InChIKey	WIDARYDIQORZIK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	62
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	4.27
logP	4.1113
PSA	26.79
MR	130.787
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	2.51217
PM7_Total_Energy_ev	-4473.3048
PM7_Electronic_Energy_ev	-40053.0474
PM7_Dipole_Debye	3.91432
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.591
PM7_LUMO_Energy_ev	-0.232
PM7_COSMO_Area_square_ang	426.87
PM7_COSMO_Volue_cubic_ang	515.32
PM7_Electron_Affinity_ev	0.232
PM7_Ionization_Energy_ev	8.591
PM7_Energy_Gap_ev	8.359
PM7_Global_Hardness_ev	4.1795
PM7_Global_Softness_ev	0.23926306974518483
PM7_Chemical_Potential_ev	-4.4115
PM7_Electronigativity_ev	4.4115
PM7_Back_Donation_Energy_ev	-1.044875
PM7_Electrophilicity_ev	2.3281890477329825
OPENEYE_Name	2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-[(2~{R})-2,3,3-trimethylindolin-1-yl]ethanone
SMILES	c1ccc2c(c1)C(C(N2C(=O)CN3CCN(CC3)Cc4ccc(cc4)Cl)C)(C)C
Canonical_SMILES	Clc1ccc(cc1)CN1CCN(CC1)CC(=O)N1c2ccccc2C([C@H]1C)(C)C
InChI	1/C24H30ClN3O/c1-18-24(2,3)21-6-4-5-7-22(21)28(18)23(29)17-27-14-12-26(13-15-27)16-19-8-10-20(25)11-9-19/h4-11,18H,12-17H2,1-3H3
InChI_3D	1S/C24H30ClN3O/c1-18-24(2,3)21-6-4-5-7-22(21)28(18)23(29)17-27-14-12-26(13-15-27)16-19-8-10-20(25)11-9-19/h4-11,18H,12-17H2,1-3H3/t18-/m1/s1
AuxInfo	1/0/N:20,21,22,1,2,3,6,4,5,7,8,14,15,16,17,23,24,18,10,12,9,11,13,19,29,26,27,25,28/E:(2,3)(8,9)(10,11)(12,13)(14,15)/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCNNNOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;d3;s4d5;d6s9;s7d8;;;;s14;s15;;s9s18;s18;s19;s19;s10;s13;s11s13s18;s14s15s23;s16s17s24;d13;s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;/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;3.2346,2.9813,0;.2395,5.0112,0;1.5287,6.172,0;.9121,4.2643,0;2.2013,5.4251,0;3.2858,.5023,0;2.6938,-.3125,0;4.0289,1.1715,0;4.2093,-1.1876,0;2.287,-1.226,0;-.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;-2.8015,9.6848,0;-.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;-.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;4.4593,-.7546,0;3.9593,-1.6206,0;4.6423,-1.4376,0;1.8302,-1.0226,0;2.7438,-1.4294,0;2.0836,-1.6828,0;-.4895,6.3699,0;.2536,7.0391,0;2.937,4.059,0;2.1939,3.3898,0;
Duplicates	CHEMBL107384_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107384_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107384_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107384_s0_p0.sdf