CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108011_p7 (8576)

Formula C₂₅H₃₃ClN₃O

MW 427.01

InChIKey RLNVMGFHVCHHTP-JIRCCBTCNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 63

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 66

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.44

logP 4.7138

PSA 27.99

MR 136.833

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 130.86936

PM7_Total_Energy_ev -4630.78261

PM7_Electronic_Energy_ev -42335.01585

PM7_Dipole_Debye 8.72983

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.479

PM7_LUMO_Energy_ev -3.758

PM7_COSMO_Area_square_ang 451.33

PM7_COSMO_Volue_cubic_ang 542.68

PM7_Electron_Affinity_ev 3.758

PM7_Ionization_Energy_ev 11.479

PM7_Energy_Gap_ev 7.721

PM7_Global_Hardness_ev 3.8605

PM7_Global_Softness_ev 0.25903380391141045

PM7_Chemical_Potential_ev -7.6185

PM7_Electronigativity_ev 7.6185

PM7_Back_Donation_Energy_ev -0.965125

PM7_Electrophilicity_ev 7.517360736951172

OPENEYE_Name 2-[4-[(5-chloro-2-isopropyl-phenyl)methyl]piperazin-1-ium-1-yl]-1-[(2~{R})-2-methylindolin-1-yl]ethanone

SMILES c1ccc2c(c1)CC(N2C(=O)C[NH+]3CCN(CC3)Cc4cc(ccc4C(C)C)Cl)C

Canonical_SMILES Clc1ccc(c(c1)CN1CC[NH+](CC1)CC(=O)N1[C@H](C)Cc2c1cccc2)C(C)C

InChI 1/C25H32ClN3O/c1-18(2)23-9-8-22(26)15-21(23)16-27-10-12-28(13-11-27)17-25(30)29-19(3)14-20-6-4-5-7-24(20)29/h4-9,15,18-19H,10-14,16-17H2,1-3H3/p+1/fC25H33ClN3O/h28H/q+1

InChI_3D 1S/C25H32ClN3O/c1-18(2)23-9-8-22(26)15-21(23)16-27-10-12-28(13-11-27)17-25(30)29-19(3)14-20-6-4-5-7-24(20)29/h4-9,15,18-19H,10-14,16-17H2,1-3H3/p+1/t19-/m1/s1

AuxInfo 1/1/N:21,22,20,1,2,3,5,6,4,15,16,17,18,14,7,23,24,25,19,8,10,12,9,11,13,30,27,28,26,29/E:(1,2)(10,11)(12,13)/F:m/E:m/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d3;s4;s7d9;d5s8;s6d7;;s8;;;s15;s16;s14;s19;;;s10;s13;s9s21s22;s11s13s19;s15s16s23;s17s18s24;d13;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s28;/rC:;0,1.0058,0;.868,-.4978,0;5.2521,9.5221,0;.868,1.5138,0;4.4597,10.1405,0;3.3922,8.7728,0;1.736,-.0012,0;5.1105,8.5321,0;4.1846,8.1543,0;1.736,1.0058,0;3.5257,9.769,0;3.0028,2.268,0;2.6938,-.3125,0;2.9826,5.7994,0;4.701,5.5613,0;2.8446,4.8038,0;4.563,4.5657,0;3.2858,.5023,0;4.0289,1.1715,0;7.1053,8.2437,0;7.2784,6.8401,0;4.0473,7.1638,0;2.3337,3.0111,0;6.4901,7.4554,0;2.6938,1.3169,0;3.9101,6.1733,0;3.6342,4.1821,0;3.981,2.4759,0;2.7374,10.3843,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;5.7158,9.7089,0;.868,2.0138,0;4.5305,10.6355,0;2.9292,8.5839,0;3.1268,-.5625,0;2.4904,-.7693,0;2.8786,6.2885,0;2.4829,5.7815,0;5.1769,5.4082,0;4.934,6.0037,0;2.3691,4.9583,0;2.609,4.3628,0;4.6698,4.0773,0;5.0626,4.5851,0;3.6574,.1677,0;4.3635,.7999,0;3.6943,1.543,0;4.4004,1.5061,0;7.4995,7.936,0;6.7112,8.5513,0;7.413,8.6378,0;6.9707,6.4459,0;7.586,7.2342,0;7.6725,6.5324,0;3.552,7.2324,0;4.5426,7.0952,0;1.9621,2.6765,0;1.9991,3.3827,0;6.1824,7.0612,0;3.9008,3.7591,0;

Duplicates CHEMBL108011_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108011_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108011_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108011_p7.sdf

Formula	C₂₅H₃₃ClN₃O
MW	427.01
InChIKey	RLNVMGFHVCHHTP-JIRCCBTCNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	63
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	66
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.44
logP	4.7138
PSA	27.99
MR	136.833
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	130.86936
PM7_Total_Energy_ev	-4630.78261
PM7_Electronic_Energy_ev	-42335.01585
PM7_Dipole_Debye	8.72983
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.479
PM7_LUMO_Energy_ev	-3.758
PM7_COSMO_Area_square_ang	451.33
PM7_COSMO_Volue_cubic_ang	542.68
PM7_Electron_Affinity_ev	3.758
PM7_Ionization_Energy_ev	11.479
PM7_Energy_Gap_ev	7.721
PM7_Global_Hardness_ev	3.8605
PM7_Global_Softness_ev	0.25903380391141045
PM7_Chemical_Potential_ev	-7.6185
PM7_Electronigativity_ev	7.6185
PM7_Back_Donation_Energy_ev	-0.965125
PM7_Electrophilicity_ev	7.517360736951172
OPENEYE_Name	2-[4-[(5-chloro-2-isopropyl-phenyl)methyl]piperazin-1-ium-1-yl]-1-[(2~{R})-2-methylindolin-1-yl]ethanone
SMILES	c1ccc2c(c1)CC(N2C(=O)C[NH+]3CCN(CC3)Cc4cc(ccc4C(C)C)Cl)C
Canonical_SMILES	Clc1ccc(c(c1)CN1CC[NH+](CC1)CC(=O)N1[C@H](C)Cc2c1cccc2)C(C)C
InChI	1/C25H32ClN3O/c1-18(2)23-9-8-22(26)15-21(23)16-27-10-12-28(13-11-27)17-25(30)29-19(3)14-20-6-4-5-7-24(20)29/h4-9,15,18-19H,10-14,16-17H2,1-3H3/p+1/fC25H33ClN3O/h28H/q+1
InChI_3D	1S/C25H32ClN3O/c1-18(2)23-9-8-22(26)15-21(23)16-27-10-12-28(13-11-27)17-25(30)29-19(3)14-20-6-4-5-7-24(20)29/h4-9,15,18-19H,10-14,16-17H2,1-3H3/p+1/t19-/m1/s1
AuxInfo	1/1/N:21,22,20,1,2,3,5,6,4,15,16,17,18,14,7,23,24,25,19,8,10,12,9,11,13,30,27,28,26,29/E:(1,2)(10,11)(12,13)/F:m/E:m/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d3;s4;s7d9;d5s8;s6d7;;s8;;;s15;s16;s14;s19;;;s10;s13;s9s21s22;s11s13s19;s15s16s23;s17s18s24;d13;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s28;/rC:;0,1.0058,0;.868,-.4978,0;5.2521,9.5221,0;.868,1.5138,0;4.4597,10.1405,0;3.3922,8.7728,0;1.736,-.0012,0;5.1105,8.5321,0;4.1846,8.1543,0;1.736,1.0058,0;3.5257,9.769,0;3.0028,2.268,0;2.6938,-.3125,0;2.9826,5.7994,0;4.701,5.5613,0;2.8446,4.8038,0;4.563,4.5657,0;3.2858,.5023,0;4.0289,1.1715,0;7.1053,8.2437,0;7.2784,6.8401,0;4.0473,7.1638,0;2.3337,3.0111,0;6.4901,7.4554,0;2.6938,1.3169,0;3.9101,6.1733,0;3.6342,4.1821,0;3.981,2.4759,0;2.7374,10.3843,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;5.7158,9.7089,0;.868,2.0138,0;4.5305,10.6355,0;2.9292,8.5839,0;3.1268,-.5625,0;2.4904,-.7693,0;2.8786,6.2885,0;2.4829,5.7815,0;5.1769,5.4082,0;4.934,6.0037,0;2.3691,4.9583,0;2.609,4.3628,0;4.6698,4.0773,0;5.0626,4.5851,0;3.6574,.1677,0;4.3635,.7999,0;3.6943,1.543,0;4.4004,1.5061,0;7.4995,7.936,0;6.7112,8.5513,0;7.413,8.6378,0;6.9707,6.4459,0;7.586,7.2342,0;7.6725,6.5324,0;3.552,7.2324,0;4.5426,7.0952,0;1.9621,2.6765,0;1.9991,3.3827,0;6.1824,7.0612,0;3.9008,3.7591,0;
Duplicates	CHEMBL108011_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108011_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108011_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108011_p7.sdf