CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107338_s0_p7 (7824)

Formula C₂₆H₃₅ClN₃O

MW 441.04

InChIKey JIQPCUQFYHDNJZ-YAMFYRIWNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 66

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 69

Rotat_Bonds 5

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 4.96

logP 5.24

PSA 27.99

MR 141.678

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 120.17233

PM7_Total_Energy_ev -4780.94739

PM7_Electronic_Energy_ev -45604.37084

PM7_Dipole_Debye 7.56807

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.564

PM7_LUMO_Energy_ev -3.724

PM7_COSMO_Area_square_ang 462.97

PM7_COSMO_Volue_cubic_ang 564.93

PM7_Electron_Affinity_ev 3.724

PM7_Ionization_Energy_ev 11.564

PM7_Energy_Gap_ev 7.84

PM7_Global_Hardness_ev 3.92

PM7_Global_Softness_ev 0.25510204081632654

PM7_Chemical_Potential_ev -7.644

PM7_Electronigativity_ev 7.644

PM7_Back_Donation_Energy_ev -0.98

PM7_Electrophilicity_ev 7.4529

OPENEYE_Name 2-[4-[(4-chlorophenyl)methyl]piperazin-1-ium-1-yl]-1-[(4~{S})-2,2,4,7-tetramethyl-3,4-dihydroquinolin-1-yl]ethanone

SMILES c1cc(cc2c1C(CC(N2C(=O)C[NH+]3CCN(CC3)Cc4ccc(cc4)Cl)(C)C)C)C

Canonical_SMILES Clc1ccc(cc1)CN1CC[NH+](CC1)CC(=O)N1c2cc(C)ccc2[C@H](CC1(C)C)C

InChI 1/C26H34ClN3O/c1-19-5-10-23-20(2)16-26(3,4)30(24(23)15-19)25(31)18-29-13-11-28(12-14-29)17-21-6-8-22(27)9-7-21/h5-10,15,20H,11-14,16-18H2,1-4H3/p+1/fC26H35ClN3O/h29H/q+1

InChI_3D 1S/C26H34ClN3O/c1-19-5-10-23-20(2)16-26(3,4)30(24(23)15-19)25(31)18-29-13-11-28(12-14-29)17-21-6-8-22(27)9-7-21/h5-10,15,20H,11-14,16-18H2,1-4H3/p+1/t20-/m0/s1

AuxInfo 1/1/N:21,22,23,24,2,3,4,5,6,1,15,16,17,18,7,14,25,26,10,19,9,12,8,11,13,20,31,28,29,27,30/E:(3,4)(6,7)(8,9)(11,12)(13,14)/F:m/E:m/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;s1;s3d4;s2d7;s7d8;s5d6;;;;;s15;s16;s8s14;s14;s10;s19;s20;s20;s9;s13;s11s13s20;s15s16s25;s17s18s26;d13;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s29;/rC:.8707,-.4993,0;;-2.0978,8.5949,0;-.4645,9.1804,0;-2.437,9.5412,0;-.8038,10.1267,0;.8707,1.5185,0;1.7371,0,0;-1.1133,8.4194,0;0,1.0089,0;1.7414,1.0089,0;-1.7917,10.3118,0;2.6176,3.2625,0;3.4805,-.0073,0;.5461,6.361,0;-1.0869,5.7756,0;.8853,5.4149,0;-.7477,4.8294,0;2.6039,-.5053,0;3.4848,1.0014,0;-.8675,1.5063,0;3.7207,-1.8526,0;3.8322,1.9391,0;5.2067,.6889,0;-.7758,7.478,0;1.753,3.765,0;2.6125,1.5125,0;-.4383,6.5367,0;.24,4.6444,0;3.4851,3.76,0;-2.1292,11.2532,0;.8712,-.9993,0;-.4326,-.2506,0;-2.4205,8.213,0;.0273,9.0905,0;-2.9292,9.6289,0;-.4794,10.5072,0;.8707,2.0185,0;3.9733,.077,0;3.6487,-.4782,0;.5476,6.861,0;1.0389,6.4459,0;-1.5214,5.5281,0;-1.4057,6.1607,0;1.319,5.6636,0;1.2063,5.0315,0;-.7521,4.3295,0;-1.2407,4.7459,0;2.2806,-.8867,0;-1.1162,1.0726,0;-.6188,1.9401,0;-1.3013,1.7551,0;4.1056,-1.5336,0;3.3357,-2.1717,0;4.0397,-2.2376,0;3.3633,2.1128,0;4.301,1.7654,0;4.0058,2.408,0;5.296,1.1809,0;5.1174,.197,0;5.6986,.5997,0;-.3051,7.6468,0;-1.2465,7.3093,0;1.5018,3.3327,0;2.0043,4.1973,0;.0659,4.1758,0;

Duplicates CHEMBL107338_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107338_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107338_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107338_s0_p7.sdf

Formula	C₂₆H₃₅ClN₃O
MW	441.04
InChIKey	JIQPCUQFYHDNJZ-YAMFYRIWNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	66
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	69
Rotat_Bonds	5
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	4.96
logP	5.24
PSA	27.99
MR	141.678
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	120.17233
PM7_Total_Energy_ev	-4780.94739
PM7_Electronic_Energy_ev	-45604.37084
PM7_Dipole_Debye	7.56807
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.564
PM7_LUMO_Energy_ev	-3.724
PM7_COSMO_Area_square_ang	462.97
PM7_COSMO_Volue_cubic_ang	564.93
PM7_Electron_Affinity_ev	3.724
PM7_Ionization_Energy_ev	11.564
PM7_Energy_Gap_ev	7.84
PM7_Global_Hardness_ev	3.92
PM7_Global_Softness_ev	0.25510204081632654
PM7_Chemical_Potential_ev	-7.644
PM7_Electronigativity_ev	7.644
PM7_Back_Donation_Energy_ev	-0.98
PM7_Electrophilicity_ev	7.4529
OPENEYE_Name	2-[4-[(4-chlorophenyl)methyl]piperazin-1-ium-1-yl]-1-[(4~{S})-2,2,4,7-tetramethyl-3,4-dihydroquinolin-1-yl]ethanone
SMILES	c1cc(cc2c1C(CC(N2C(=O)C[NH+]3CCN(CC3)Cc4ccc(cc4)Cl)(C)C)C)C
Canonical_SMILES	Clc1ccc(cc1)CN1CC[NH+](CC1)CC(=O)N1c2cc(C)ccc2[C@H](CC1(C)C)C
InChI	1/C26H34ClN3O/c1-19-5-10-23-20(2)16-26(3,4)30(24(23)15-19)25(31)18-29-13-11-28(12-14-29)17-21-6-8-22(27)9-7-21/h5-10,15,20H,11-14,16-18H2,1-4H3/p+1/fC26H35ClN3O/h29H/q+1
InChI_3D	1S/C26H34ClN3O/c1-19-5-10-23-20(2)16-26(3,4)30(24(23)15-19)25(31)18-29-13-11-28(12-14-29)17-21-6-8-22(27)9-7-21/h5-10,15,20H,11-14,16-18H2,1-4H3/p+1/t20-/m0/s1
AuxInfo	1/1/N:21,22,23,24,2,3,4,5,6,1,15,16,17,18,7,14,25,26,10,19,9,12,8,11,13,20,31,28,29,27,30/E:(3,4)(6,7)(8,9)(11,12)(13,14)/F:m/E:m/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;s1;s3d4;s2d7;s7d8;s5d6;;;;;s15;s16;s8s14;s14;s10;s19;s20;s20;s9;s13;s11s13s20;s15s16s25;s17s18s26;d13;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s29;/rC:.8707,-.4993,0;;-2.0978,8.5949,0;-.4645,9.1804,0;-2.437,9.5412,0;-.8038,10.1267,0;.8707,1.5185,0;1.7371,0,0;-1.1133,8.4194,0;0,1.0089,0;1.7414,1.0089,0;-1.7917,10.3118,0;2.6176,3.2625,0;3.4805,-.0073,0;.5461,6.361,0;-1.0869,5.7756,0;.8853,5.4149,0;-.7477,4.8294,0;2.6039,-.5053,0;3.4848,1.0014,0;-.8675,1.5063,0;3.7207,-1.8526,0;3.8322,1.9391,0;5.2067,.6889,0;-.7758,7.478,0;1.753,3.765,0;2.6125,1.5125,0;-.4383,6.5367,0;.24,4.6444,0;3.4851,3.76,0;-2.1292,11.2532,0;.8712,-.9993,0;-.4326,-.2506,0;-2.4205,8.213,0;.0273,9.0905,0;-2.9292,9.6289,0;-.4794,10.5072,0;.8707,2.0185,0;3.9733,.077,0;3.6487,-.4782,0;.5476,6.861,0;1.0389,6.4459,0;-1.5214,5.5281,0;-1.4057,6.1607,0;1.319,5.6636,0;1.2063,5.0315,0;-.7521,4.3295,0;-1.2407,4.7459,0;2.2806,-.8867,0;-1.1162,1.0726,0;-.6188,1.9401,0;-1.3013,1.7551,0;4.1056,-1.5336,0;3.3357,-2.1717,0;4.0397,-2.2376,0;3.3633,2.1128,0;4.301,1.7654,0;4.0058,2.408,0;5.296,1.1809,0;5.1174,.197,0;5.6986,.5997,0;-.3051,7.6468,0;-1.2465,7.3093,0;1.5018,3.3327,0;2.0043,4.1973,0;.0659,4.1758,0;
Duplicates	CHEMBL107338_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107338_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107338_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107338_s0_p7.sdf