CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102569_p7 (2715)

Formula C₃₁H₃₃ClN₃O

MW 499.07

InChIKey ZMPABVVPVGDMMD-XZLQLPJXNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 69

Number_Heavy_Atoms 36

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 1

XLogP3 0

XLogP 6.53

logP 5.4224

PSA 49.81

MR 153.452

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 173.51691

PM7_Total_Energy_ev -5367.39256

PM7_Electronic_Energy_ev -52850.85129

PM7_Dipole_Debye 11.14305

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.543

PM7_LUMO_Energy_ev -4.56

PM7_COSMO_Area_square_ang 514.81

PM7_COSMO_Volue_cubic_ang 623.23

PM7_Electron_Affinity_ev 4.56

PM7_Ionization_Energy_ev 11.543

PM7_Energy_Gap_ev 6.983

PM7_Global_Hardness_ev 3.4915

PM7_Global_Softness_ev 0.286409852498926

PM7_Chemical_Potential_ev -8.0515

PM7_Electronigativity_ev 8.0515

PM7_Back_Donation_Energy_ev -0.872875

PM7_Electrophilicity_ev 9.283495954460834

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

SMILES c1ccc2c(c1)c(ccn2)C[NH2+]C3CCN(C(C3)Cc4ccc(cc4)Cl)C(=O)c5cc(cc(c5)C)C

Canonical_SMILES Clc1ccc(cc1)C[C@@H]1C[C@H](CCN1C(=O)c1cc(C)cc(c1)C)[NH2+]Cc1ccnc2c1cccc2

InChI 1/C31H32ClN3O/c1-21-15-22(2)17-25(16-21)31(36)35-14-12-27(19-28(35)18-23-7-9-26(32)10-8-23)34-20-24-11-13-33-30-6-4-3-5-29(24)30/h3-11,13,15-17,27-28,34H,12,14,18-20H2,1-2H3/p+1/fC31H33ClN3O/h34H/q+1

InChI_3D 1S/C31H32ClN3O/c1-21-15-22(2)17-25(16-21)31(36)35-14-12-27(19-28(35)18-23-7-9-26(32)10-8-23)34-20-24-11-13-33-30-6-4-3-5-29(24)30/h3-11,13,15-17,27-28,34H,12,14,18-20H2,1-2H3/p+1/t27-,28+/m0/s1

AuxInfo 1/1/N:28,29,1,2,3,6,4,5,7,8,9,23,13,25,12,10,11,30,24,31,18,19,16,17,15,21,26,27,14,20,22,36,32,34,33,35/E:(1,2)(7,8)(9,10)(16,17)(21,22)/F:m/E:m/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;;;;;s9;d3;d10s11;s4d5;d9s14;s10d12;d11s12;d6s14;s7d8;s15;;;s23;s23s24;s24;s18;s19;s16s27;s17;d13s20;s22s25s27;s26s31;d22;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;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;6.9532,-3.8539,0;5.4529,-2.9825,0;.8707,1.5185,0;7.4581,-2.9847,0;5.9578,-2.1133,0;3.4805,-.0073,0;3.6474,-8.2577,0;5.273,-8.8642,0;3.9351,-9.9688,0;3.4848,1.0014,0;1.7371,0,0;4.6331,-8.0891,0;5.9532,-3.8484,0;2.6039,-.5053,0;3.2951,-9.1936,0;4.9273,-9.808,0;1.7414,1.0089,0;6.9629,-2.11,0;4.9812,-7.1516,0;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;2.3087,-9.358,0;5.5639,-10.5792,0;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;5.9672,-6.9844,0;7.4652,-1.2453,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;7.2015,-4.288,0;4.9529,-2.9819,0;.8707,2.0185,0;7.9581,-2.9875,0;5.7077,-1.6804,0;3.9121,-.2597,0;3.329,-7.8721,0;5.7659,-8.7799,0;3.7589,-10.4368,0;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;2.3909,-9.8512,0;2.2265,-8.8648,0;1.8155,-9.4401,0;5.1783,-10.8975,0;5.9495,-10.2609,0;5.8822,-10.9648,0;4.8231,-5.794,0;5.5066,-5.6128,0;3.0983,-1.5081,0;2.0983,-1.5025,0;3.0927,-2.5081,0;2.0928,-2.5025,0;

Duplicates CHEMBL102569_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102569_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102569_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102569_p7.sdf

Formula	C₃₁H₃₃ClN₃O
MW	499.07
InChIKey	ZMPABVVPVGDMMD-XZLQLPJXNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	69
Number_Heavy_Atoms	36
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	1
XLogP3	0
XLogP	6.53
logP	5.4224
PSA	49.81
MR	153.452
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	173.51691
PM7_Total_Energy_ev	-5367.39256
PM7_Electronic_Energy_ev	-52850.85129
PM7_Dipole_Debye	11.14305
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.543
PM7_LUMO_Energy_ev	-4.56
PM7_COSMO_Area_square_ang	514.81
PM7_COSMO_Volue_cubic_ang	623.23
PM7_Electron_Affinity_ev	4.56
PM7_Ionization_Energy_ev	11.543
PM7_Energy_Gap_ev	6.983
PM7_Global_Hardness_ev	3.4915
PM7_Global_Softness_ev	0.286409852498926
PM7_Chemical_Potential_ev	-8.0515
PM7_Electronigativity_ev	8.0515
PM7_Back_Donation_Energy_ev	-0.872875
PM7_Electrophilicity_ev	9.283495954460834
OPENEYE_Name	[(2~{R},4~{S})-2-[(4-chlorophenyl)methyl]-1-(3,5-dimethylbenzoyl)-4-piperidyl]-(4-quinolylmethyl)ammonium
SMILES	c1ccc2c(c1)c(ccn2)C[NH2+]C3CCN(C(C3)Cc4ccc(cc4)Cl)C(=O)c5cc(cc(c5)C)C
Canonical_SMILES	Clc1ccc(cc1)C[C@@H]1C[C@H](CCN1C(=O)c1cc(C)cc(c1)C)[NH2+]Cc1ccnc2c1cccc2
InChI	1/C31H32ClN3O/c1-21-15-22(2)17-25(16-21)31(36)35-14-12-27(19-28(35)18-23-7-9-26(32)10-8-23)34-20-24-11-13-33-30-6-4-3-5-29(24)30/h3-11,13,15-17,27-28,34H,12,14,18-20H2,1-2H3/p+1/fC31H33ClN3O/h34H/q+1
InChI_3D	1S/C31H32ClN3O/c1-21-15-22(2)17-25(16-21)31(36)35-14-12-27(19-28(35)18-23-7-9-26(32)10-8-23)34-20-24-11-13-33-30-6-4-3-5-29(24)30/h3-11,13,15-17,27-28,34H,12,14,18-20H2,1-2H3/p+1/t27-,28+/m0/s1
AuxInfo	1/1/N:28,29,1,2,3,6,4,5,7,8,9,23,13,25,12,10,11,30,24,31,18,19,16,17,15,21,26,27,14,20,22,36,32,34,33,35/E:(1,2)(7,8)(9,10)(16,17)(21,22)/F:m/E:m/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;;;;;s9;d3;d10s11;s4d5;d9s14;s10d12;d11s12;d6s14;s7d8;s15;;;s23;s23s24;s24;s18;s19;s16s27;s17;d13s20;s22s25s27;s26s31;d22;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;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;6.9532,-3.8539,0;5.4529,-2.9825,0;.8707,1.5185,0;7.4581,-2.9847,0;5.9578,-2.1133,0;3.4805,-.0073,0;3.6474,-8.2577,0;5.273,-8.8642,0;3.9351,-9.9688,0;3.4848,1.0014,0;1.7371,0,0;4.6331,-8.0891,0;5.9532,-3.8484,0;2.6039,-.5053,0;3.2951,-9.1936,0;4.9273,-9.808,0;1.7414,1.0089,0;6.9629,-2.11,0;4.9812,-7.1516,0;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;2.3087,-9.358,0;5.5639,-10.5792,0;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;5.9672,-6.9844,0;7.4652,-1.2453,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;7.2015,-4.288,0;4.9529,-2.9819,0;.8707,2.0185,0;7.9581,-2.9875,0;5.7077,-1.6804,0;3.9121,-.2597,0;3.329,-7.8721,0;5.7659,-8.7799,0;3.7589,-10.4368,0;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;2.3909,-9.8512,0;2.2265,-8.8648,0;1.8155,-9.4401,0;5.1783,-10.8975,0;5.9495,-10.2609,0;5.8822,-10.9648,0;4.8231,-5.794,0;5.5066,-5.6128,0;3.0983,-1.5081,0;2.0983,-1.5025,0;3.0927,-2.5081,0;2.0928,-2.5025,0;
Duplicates	CHEMBL102569_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102569_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102569_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102569_p7.sdf