CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106897_s0_p0 (7321)

Formula C₂₃H₂₈ClN₃O

MW 397.95

InChIKey UFBREGGYAJBGQB-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 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 3.86

logP 3.7663

PSA 26.79

MR 126.097

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 11.09349

PM7_Total_Energy_ev -4323.24824

PM7_Electronic_Energy_ev -37159.74447

PM7_Dipole_Debye 5.2237

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.575

PM7_LUMO_Energy_ev -0.183

PM7_COSMO_Area_square_ang 419.78

PM7_COSMO_Volue_cubic_ang 491.42

PM7_Electron_Affinity_ev 0.183

PM7_Ionization_Energy_ev 8.575

PM7_Energy_Gap_ev 8.392

PM7_Global_Hardness_ev 4.196

PM7_Global_Softness_ev 0.23832221163012393

PM7_Chemical_Potential_ev -4.379

PM7_Electronigativity_ev 4.379

PM7_Back_Donation_Energy_ev -1.049

PM7_Electrophilicity_ev 2.2849905862726407

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

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

Canonical_SMILES Clc1ccc(cc1)CN1CCN(CC1)CC(=O)N1[C@H](C)CCc2c1cccc2

InChI 1/C23H28ClN3O/c1-18-6-9-20-4-2-3-5-22(20)27(18)23(28)17-26-14-12-25(13-15-26)16-19-7-10-21(24)11-8-19/h2-5,7-8,10-11,18H,6,9,12-17H2,1H3

InChI_3D 1S/C23H28ClN3O/c1-18-6-9-20-4-2-3-5-22(20)27(18)23(28)17-26-14-12-25(13-15-26)16-19-7-10-21(24)11-8-19/h2-5,7-8,10-11,18H,6,9,12-17H2,1H3/t18-/m1/s1

AuxInfo 1/0/N:21,1,2,3,6,15,4,5,14,7,8,16,17,18,19,22,23,20,10,9,12,11,13,28,25,26,24,27/E:(7,8)(10,11)(12,13)(14,15)/rA:56cCCCCCCCCCCCCCCCCCCCCCCCNNNOClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;d3;s4d5;d6s9;s7d8;;s9;s14;;;s16;s17;s15;s20;s10;s13;s11s13s20;s16s17s22;s18s19s23;d13;s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s23;s23;/rC:;0,1.0089,0;.8707,-.4993,0;-2.5728,7.2828,0;-3.4447,5.7827,0;.8707,1.5185,0;-3.4419,7.7879,0;-4.3137,6.2879,0;1.7371,0,0;-2.5786,6.2827,0;1.7414,1.0089,0;-4.3167,7.293,0;2.6176,3.2625,0;2.6039,-.5053,0;3.4805,-.0073,0;-.8552,4.2777,0;.0166,5.7776,0;.0138,3.7726,0;.8856,5.2725,0;3.4848,1.0014,0;3.8322,1.9391,0;-1.714,5.7802,0;1.753,3.765,0;2.6125,1.5125,0;-.8495,5.2777,0;.8885,4.2675,0;3.4851,3.76,0;-5.1813,7.7955,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;-2.1387,7.5309,0;-3.4454,5.2827,0;.8707,2.0185,0;-3.4389,8.2879,0;-4.7467,6.0379,0;2.923,-.8903,0;2.2806,-.8867,0;3.9733,.077,0;3.6487,-.4782,0;-1.3471,4.3669,0;-1.028,3.8085,0;.3388,6.16,0;-.3044,6.1609,0;-.3094,3.3912,0;.3326,3.3875,0;1.3781,5.1861,0;1.0571,5.7422,0;3.9768,.9121,0;3.3633,2.1128,0;4.301,1.7655,0;4.0058,2.408,0;-1.9653,5.3479,0;-1.4628,6.2125,0;2.0043,4.1973,0;1.5018,3.3327,0;

Duplicates CHEMBL106897_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106897_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106897_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106897_s0_p0.sdf

Formula	C₂₃H₂₈ClN₃O
MW	397.95
InChIKey	UFBREGGYAJBGQB-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	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	3.86
logP	3.7663
PSA	26.79
MR	126.097
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	11.09349
PM7_Total_Energy_ev	-4323.24824
PM7_Electronic_Energy_ev	-37159.74447
PM7_Dipole_Debye	5.2237
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.575
PM7_LUMO_Energy_ev	-0.183
PM7_COSMO_Area_square_ang	419.78
PM7_COSMO_Volue_cubic_ang	491.42
PM7_Electron_Affinity_ev	0.183
PM7_Ionization_Energy_ev	8.575
PM7_Energy_Gap_ev	8.392
PM7_Global_Hardness_ev	4.196
PM7_Global_Softness_ev	0.23832221163012393
PM7_Chemical_Potential_ev	-4.379
PM7_Electronigativity_ev	4.379
PM7_Back_Donation_Energy_ev	-1.049
PM7_Electrophilicity_ev	2.2849905862726407
OPENEYE_Name	2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-[(2~{R})-2-methyl-3,4-dihydro-2~{H}-quinolin-1-yl]ethanone
SMILES	c1ccc2c(c1)CCC(N2C(=O)CN3CCN(CC3)Cc4ccc(cc4)Cl)C
Canonical_SMILES	Clc1ccc(cc1)CN1CCN(CC1)CC(=O)N1[C@H](C)CCc2c1cccc2
InChI	1/C23H28ClN3O/c1-18-6-9-20-4-2-3-5-22(20)27(18)23(28)17-26-14-12-25(13-15-26)16-19-7-10-21(24)11-8-19/h2-5,7-8,10-11,18H,6,9,12-17H2,1H3
InChI_3D	1S/C23H28ClN3O/c1-18-6-9-20-4-2-3-5-22(20)27(18)23(28)17-26-14-12-25(13-15-26)16-19-7-10-21(24)11-8-19/h2-5,7-8,10-11,18H,6,9,12-17H2,1H3/t18-/m1/s1
AuxInfo	1/0/N:21,1,2,3,6,15,4,5,14,7,8,16,17,18,19,22,23,20,10,9,12,11,13,28,25,26,24,27/E:(7,8)(10,11)(12,13)(14,15)/rA:56cCCCCCCCCCCCCCCCCCCCCCCCNNNOClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;d3;s4d5;d6s9;s7d8;;s9;s14;;;s16;s17;s15;s20;s10;s13;s11s13s20;s16s17s22;s18s19s23;d13;s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s23;s23;/rC:;0,1.0089,0;.8707,-.4993,0;-2.5728,7.2828,0;-3.4447,5.7827,0;.8707,1.5185,0;-3.4419,7.7879,0;-4.3137,6.2879,0;1.7371,0,0;-2.5786,6.2827,0;1.7414,1.0089,0;-4.3167,7.293,0;2.6176,3.2625,0;2.6039,-.5053,0;3.4805,-.0073,0;-.8552,4.2777,0;.0166,5.7776,0;.0138,3.7726,0;.8856,5.2725,0;3.4848,1.0014,0;3.8322,1.9391,0;-1.714,5.7802,0;1.753,3.765,0;2.6125,1.5125,0;-.8495,5.2777,0;.8885,4.2675,0;3.4851,3.76,0;-5.1813,7.7955,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;-2.1387,7.5309,0;-3.4454,5.2827,0;.8707,2.0185,0;-3.4389,8.2879,0;-4.7467,6.0379,0;2.923,-.8903,0;2.2806,-.8867,0;3.9733,.077,0;3.6487,-.4782,0;-1.3471,4.3669,0;-1.028,3.8085,0;.3388,6.16,0;-.3044,6.1609,0;-.3094,3.3912,0;.3326,3.3875,0;1.3781,5.1861,0;1.0571,5.7422,0;3.9768,.9121,0;3.3633,2.1128,0;4.301,1.7655,0;4.0058,2.408,0;-1.9653,5.3479,0;-1.4628,6.2125,0;2.0043,4.1973,0;1.5018,3.3327,0;
Duplicates	CHEMBL106897_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106897_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106897_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106897_s0_p0.sdf