CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105800_p7 (6038)

Formula C₃₁H₃₂Cl₂N₃O

MW 533.52

InChIKey GITLLSKKQAZZKU-LJBQKVPONA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 69

Number_Heavy_Atoms 37

Number_Rings 5

Number_Bonds 73

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 2

XLogP3 0

XLogP 7.15

logP 6.0758

PSA 49.81

MR 158.462

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 165.4411

PM7_Total_Energy_ev -5620.862

PM7_Electronic_Energy_ev -55740.37841

PM7_Dipole_Debye 12.88698

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.53

PM7_LUMO_Energy_ev -4.563

PM7_COSMO_Area_square_ang 528.59

PM7_COSMO_Volue_cubic_ang 645.41

PM7_Electron_Affinity_ev 4.563

PM7_Ionization_Energy_ev 11.53

PM7_Energy_Gap_ev 6.967

PM7_Global_Hardness_ev 3.4835

PM7_Global_Softness_ev 0.2870676044208411

PM7_Chemical_Potential_ev -8.0465

PM7_Electronigativity_ev 8.0465

PM7_Back_Donation_Energy_ev -0.870875

PM7_Electrophilicity_ev 9.293262846275297

OPENEYE_Name [(2~{R},4~{S})-2-[(2,4-dichlorophenyl)methyl]-1-(3,5-dimethylbenzoyl)-4-piperidyl]-(4-quinolylmethyl)ammonium

SMILES c1ccc2c(c1)c(ccn2)C[NH2+]C3CCN(C(C3)Cc4ccc(cc4Cl)Cl)C(=O)c5cc(cc(c5)C)C

Canonical_SMILES Clc1ccc(c(c1)Cl)C[C@@H]1C[C@H](CCN1C(=O)c1cc(C)cc(c1)C)[NH2+]Cc1ccnc2c1cccc2

InChI 1/C31H31Cl2N3O/c1-20-13-21(2)15-24(14-20)31(37)36-12-10-26(18-27(36)16-22-7-8-25(32)17-29(22)33)35-19-23-9-11-34-30-6-4-3-5-28(23)30/h3-9,11,13-15,17,26-27,35H,10,12,16,18-19H2,1-2H3/p+1/fC31H32Cl2N3O/h35H/q+1

InChI_3D 1S/C31H31Cl2N3O/c1-20-13-21(2)15-24(14-20)31(37)36-12-10-26(18-27(36)16-22-7-8-25(32)17-29(22)33)35-19-23-9-11-34-30-6-4-3-5-28(23)30/h3-9,11,13-15,17,26-27,35H,10,12,16,18-19H2,1-2H3/p+1/t26-,27+/m0/s1

AuxInfo 1/1/N:28,29,1,2,3,5,4,6,7,23,12,25,10,8,9,30,11,24,31,17,18,15,16,14,20,26,27,13,21,19,22,36,37,32,34,33,35/E:(1,2)(14,15)(20,21)/F:m/E:m/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;;;;;s7;d3;d8s9;s4;d7s13;s8d10;d9s10;d5s13;s6d11;s11d15;s14;;;s23;s23s24;s24;s17;s18;s15s27;s16;d12s19;s22s25s27;s26s31;d22;s20;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s23;s23;s24;s24;s25;s25;s26;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s34;s34;/rC:;0,1.0089,0;.8707,-.4993,0;6.5819,-7.2458,0;.8707,1.5185,0;7.4466,-7.7481,0;3.4805,-.0073,0;2.9079,-8.3831,0;4.5336,-8.9896,0;3.1956,-10.0942,0;8.3225,-6.2503,0;3.4848,1.0014,0;1.7371,0,0;3.8936,-8.2145,0;6.5875,-6.2406,0;2.6039,-.5053,0;2.5557,-9.319,0;4.1878,-9.9334,0;1.7414,1.0089,0;8.3169,-7.2555,0;7.4578,-5.7378,0;4.5029,-6.574,0;2.2321,-5.1917,0;3.5685,-4.0852,0;2.8732,-5.9659,0;2.583,-4.2552,0;4.2095,-4.8594,0;1.5693,-9.4834,0;4.8245,-10.7046,0;5.0743,-5.3617,0;2.5983,-1.5053,0;2.6125,1.5125,0;3.8651,-5.8037,0;2.5927,-2.5053,0;5.4888,-6.4068,0;9.1794,-7.7615,0;7.4634,-4.7378,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;6.1479,-7.494,0;.8707,2.0185,0;7.4439,-8.2481,0;3.9121,-.2597,0;2.5896,-7.9975,0;5.0264,-8.9053,0;3.0195,-10.5622,0;8.7576,-6.004,0;3.9191,1.2491,0;1.8012,-4.938,0;1.9078,-5.5723,0;4.0029,-3.8376,0;3.3996,-3.6145,0;2.4381,-6.2122,0;3.0393,-6.4375,0;2.0913,-4.1647,0;4.5327,-4.4779,0;1.6514,-9.9766,0;1.4871,-8.9902,0;1.0761,-9.5655,0;4.4389,-11.0229,0;5.21,-10.3863,0;5.1428,-11.0902,0;4.8231,-5.794,0;5.3254,-4.9293,0;3.0983,-1.5081,0;2.0983,-1.5025,0;3.0927,-2.5081,0;2.0928,-2.5025,0;

Duplicates CHEMBL105800_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105800_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105800_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105800_p7.sdf

Formula	C₃₁H₃₂Cl₂N₃O
MW	533.52
InChIKey	GITLLSKKQAZZKU-LJBQKVPONA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	69
Number_Heavy_Atoms	37
Number_Rings	5
Number_Bonds	73
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	2
XLogP3	0
XLogP	7.15
logP	6.0758
PSA	49.81
MR	158.462
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	165.4411
PM7_Total_Energy_ev	-5620.862
PM7_Electronic_Energy_ev	-55740.37841
PM7_Dipole_Debye	12.88698
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.53
PM7_LUMO_Energy_ev	-4.563
PM7_COSMO_Area_square_ang	528.59
PM7_COSMO_Volue_cubic_ang	645.41
PM7_Electron_Affinity_ev	4.563
PM7_Ionization_Energy_ev	11.53
PM7_Energy_Gap_ev	6.967
PM7_Global_Hardness_ev	3.4835
PM7_Global_Softness_ev	0.2870676044208411
PM7_Chemical_Potential_ev	-8.0465
PM7_Electronigativity_ev	8.0465
PM7_Back_Donation_Energy_ev	-0.870875
PM7_Electrophilicity_ev	9.293262846275297
OPENEYE_Name	[(2~{R},4~{S})-2-[(2,4-dichlorophenyl)methyl]-1-(3,5-dimethylbenzoyl)-4-piperidyl]-(4-quinolylmethyl)ammonium
SMILES	c1ccc2c(c1)c(ccn2)C[NH2+]C3CCN(C(C3)Cc4ccc(cc4Cl)Cl)C(=O)c5cc(cc(c5)C)C
Canonical_SMILES	Clc1ccc(c(c1)Cl)C[C@@H]1C[C@H](CCN1C(=O)c1cc(C)cc(c1)C)[NH2+]Cc1ccnc2c1cccc2
InChI	1/C31H31Cl2N3O/c1-20-13-21(2)15-24(14-20)31(37)36-12-10-26(18-27(36)16-22-7-8-25(32)17-29(22)33)35-19-23-9-11-34-30-6-4-3-5-28(23)30/h3-9,11,13-15,17,26-27,35H,10,12,16,18-19H2,1-2H3/p+1/fC31H32Cl2N3O/h35H/q+1
InChI_3D	1S/C31H31Cl2N3O/c1-20-13-21(2)15-24(14-20)31(37)36-12-10-26(18-27(36)16-22-7-8-25(32)17-29(22)33)35-19-23-9-11-34-30-6-4-3-5-28(23)30/h3-9,11,13-15,17,26-27,35H,10,12,16,18-19H2,1-2H3/p+1/t26-,27+/m0/s1
AuxInfo	1/1/N:28,29,1,2,3,5,4,6,7,23,12,25,10,8,9,30,11,24,31,17,18,15,16,14,20,26,27,13,21,19,22,36,37,32,34,33,35/E:(1,2)(14,15)(20,21)/F:m/E:m/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;;;;;s7;d3;d8s9;s4;d7s13;s8d10;d9s10;d5s13;s6d11;s11d15;s14;;;s23;s23s24;s24;s17;s18;s15s27;s16;d12s19;s22s25s27;s26s31;d22;s20;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s23;s23;s24;s24;s25;s25;s26;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s34;s34;/rC:;0,1.0089,0;.8707,-.4993,0;6.5819,-7.2458,0;.8707,1.5185,0;7.4466,-7.7481,0;3.4805,-.0073,0;2.9079,-8.3831,0;4.5336,-8.9896,0;3.1956,-10.0942,0;8.3225,-6.2503,0;3.4848,1.0014,0;1.7371,0,0;3.8936,-8.2145,0;6.5875,-6.2406,0;2.6039,-.5053,0;2.5557,-9.319,0;4.1878,-9.9334,0;1.7414,1.0089,0;8.3169,-7.2555,0;7.4578,-5.7378,0;4.5029,-6.574,0;2.2321,-5.1917,0;3.5685,-4.0852,0;2.8732,-5.9659,0;2.583,-4.2552,0;4.2095,-4.8594,0;1.5693,-9.4834,0;4.8245,-10.7046,0;5.0743,-5.3617,0;2.5983,-1.5053,0;2.6125,1.5125,0;3.8651,-5.8037,0;2.5927,-2.5053,0;5.4888,-6.4068,0;9.1794,-7.7615,0;7.4634,-4.7378,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;6.1479,-7.494,0;.8707,2.0185,0;7.4439,-8.2481,0;3.9121,-.2597,0;2.5896,-7.9975,0;5.0264,-8.9053,0;3.0195,-10.5622,0;8.7576,-6.004,0;3.9191,1.2491,0;1.8012,-4.938,0;1.9078,-5.5723,0;4.0029,-3.8376,0;3.3996,-3.6145,0;2.4381,-6.2122,0;3.0393,-6.4375,0;2.0913,-4.1647,0;4.5327,-4.4779,0;1.6514,-9.9766,0;1.4871,-8.9902,0;1.0761,-9.5655,0;4.4389,-11.0229,0;5.21,-10.3863,0;5.1428,-11.0902,0;4.8231,-5.794,0;5.3254,-4.9293,0;3.0983,-1.5081,0;2.0983,-1.5025,0;3.0927,-2.5081,0;2.0928,-2.5025,0;
Duplicates	CHEMBL105800_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105800_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105800_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105800_p7.sdf