CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102525_p7 (2674)

Formula C₃₀H₃₂N₃O

MW 450.6

InChIKey VJUXBLWRJQYXEJ-GXZCJRNQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 66

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 70

Rotat_Bonds 6

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 5.83

logP 4.899

PSA 49.81

MR 143.635

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 189.0557

PM7_Total_Energy_ev -4963.81484

PM7_Electronic_Energy_ev -48509.59972

PM7_Dipole_Debye 8.61765

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.47

PM7_LUMO_Energy_ev -4.539

PM7_COSMO_Area_square_ang 472.55

PM7_COSMO_Volue_cubic_ang 570.53

PM7_Electron_Affinity_ev 4.539

PM7_Ionization_Energy_ev 11.47

PM7_Energy_Gap_ev 6.931

PM7_Global_Hardness_ev 3.4655

PM7_Global_Softness_ev 0.28855864954552013

PM7_Chemical_Potential_ev -8.0045

PM7_Electronigativity_ev 8.0045

PM7_Back_Donation_Energy_ev -0.866375

PM7_Electrophilicity_ev 9.24426781849661

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

SMILES c1ccc(cc1)C2CC(CCN2C(=O)c3cc(cc(c3)C)C)[NH2+]Cc4ccnc5c4cccc5

Canonical_SMILES Cc1cc(C)cc(c1)C(=O)N1CC[C@@H](C[C@H]1c1ccccc1)[NH2+]Cc1ccnc2c1cccc2

InChI 1/C30H31N3O/c1-21-16-22(2)18-25(17-21)30(34)33-15-13-26(19-29(33)23-8-4-3-5-9-23)32-20-24-12-14-31-28-11-7-6-10-27(24)28/h3-12,14,16-18,26,29,32H,13,15,19-20H2,1-2H3/p+1/fC30H32N3O/h32H/q+1

InChI_3D 1S/C30H31N3O/c1-21-16-22(2)18-25(17-21)30(34)33-15-13-26(19-29(33)23-8-4-3-5-9-23)32-20-24-12-14-31-28-11-7-6-10-27(24)28/h3-12,14,16-18,26,29,32H,13,15,19-20H2,1-2H3/p+1/t26-,29-/m0/s1

AuxInfo 1/1/N:28,29,1,3,4,2,5,7,8,6,9,10,23,14,25,13,11,12,24,30,19,20,17,18,16,27,15,21,26,22,31,33,32,34/E:(1,2)(4,5)(8,9)(17,18)(21,22)/F:m/E:m/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;;;;;s10;d6;d11s12;d7s8;d10s15;s11d13;d12s13;d9s15;s16;;;s23;s17s24;s23s24;s19;s20;s18;d14s21;s22s25s26;s27s30;d22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s23;s23;s24;s24;s25;s25;s26;s27;s28;s28;s28;s29;s29;s29;s30;s30;s33;s33;/rC:-.3993,-7.8183,0;;-.3937,-6.8183,0;.461,-8.3282,0;0,1.0089,0;.8707,-.4993,0;.4811,-6.3232,0;1.3358,-7.833,0;.8707,1.5185,0;3.4805,-.0073,0;6.3167,-6.0475,0;6.6094,-7.7577,0;7.9441,-6.6493,0;3.4848,1.0014,0;1.7371,0,0;5.9672,-6.9844,0;1.3502,-6.828,0;2.6039,-.5053,0;7.3019,-5.876,0;7.6011,-7.5941,0;1.7414,1.0089,0;4.9812,-7.1516,0;3.5685,-4.0852,0;2.2321,-5.1917,0;4.2095,-4.8594,0;2.8732,-5.9659,0;2.583,-4.2552,0;7.6473,-4.9375,0;8.24,-8.3634,0;2.5983,-1.5053,0;2.6125,1.5125,0;3.8651,-5.8037,0;2.5927,-2.5053,0;4.6331,-8.0891,0;-.8344,-8.0647,0;-.4326,-.2506,0;-.8249,-6.5653,0;.456,-8.8282,0;-.4338,1.2576,0;.8712,-.9993,0;.4839,-5.8232,0;1.7659,-8.088,0;.8707,2.0185,0;3.9121,-.2597,0;5.9972,-5.6628,0;6.4346,-8.2262,0;8.4367,-6.5635,0;3.9191,1.2491,0;3.3996,-3.6145,0;4.0029,-3.8376,0;1.9078,-5.5723,0;1.8012,-4.938,0;4.5327,-4.4779,0;4.6419,-5.1105,0;3.0393,-6.4375,0;2.0913,-4.1647,0;8.1166,-5.1102,0;7.1781,-4.7648,0;7.8201,-4.4683,0;7.8553,-8.6828,0;8.6246,-8.044,0;8.5594,-8.748,0;3.0983,-1.5081,0;2.0983,-1.5025,0;3.0927,-2.5081,0;2.0928,-2.5025,0;

Duplicates CHEMBL102525_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102525_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102525_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102525_p7.sdf

Formula	C₃₀H₃₂N₃O
MW	450.6
InChIKey	VJUXBLWRJQYXEJ-GXZCJRNQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	66
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	70
Rotat_Bonds	6
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	5.83
logP	4.899
PSA	49.81
MR	143.635
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	189.0557
PM7_Total_Energy_ev	-4963.81484
PM7_Electronic_Energy_ev	-48509.59972
PM7_Dipole_Debye	8.61765
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.47
PM7_LUMO_Energy_ev	-4.539
PM7_COSMO_Area_square_ang	472.55
PM7_COSMO_Volue_cubic_ang	570.53
PM7_Electron_Affinity_ev	4.539
PM7_Ionization_Energy_ev	11.47
PM7_Energy_Gap_ev	6.931
PM7_Global_Hardness_ev	3.4655
PM7_Global_Softness_ev	0.28855864954552013
PM7_Chemical_Potential_ev	-8.0045
PM7_Electronigativity_ev	8.0045
PM7_Back_Donation_Energy_ev	-0.866375
PM7_Electrophilicity_ev	9.24426781849661
OPENEYE_Name	[(2~{S},4~{S})-1-(3,5-dimethylbenzoyl)-2-phenyl-4-piperidyl]-(4-quinolylmethyl)ammonium
SMILES	c1ccc(cc1)C2CC(CCN2C(=O)c3cc(cc(c3)C)C)[NH2+]Cc4ccnc5c4cccc5
Canonical_SMILES	Cc1cc(C)cc(c1)C(=O)N1CC[C@@H](C[C@H]1c1ccccc1)[NH2+]Cc1ccnc2c1cccc2
InChI	1/C30H31N3O/c1-21-16-22(2)18-25(17-21)30(34)33-15-13-26(19-29(33)23-8-4-3-5-9-23)32-20-24-12-14-31-28-11-7-6-10-27(24)28/h3-12,14,16-18,26,29,32H,13,15,19-20H2,1-2H3/p+1/fC30H32N3O/h32H/q+1
InChI_3D	1S/C30H31N3O/c1-21-16-22(2)18-25(17-21)30(34)33-15-13-26(19-29(33)23-8-4-3-5-9-23)32-20-24-12-14-31-28-11-7-6-10-27(24)28/h3-12,14,16-18,26,29,32H,13,15,19-20H2,1-2H3/p+1/t26-,29-/m0/s1
AuxInfo	1/1/N:28,29,1,3,4,2,5,7,8,6,9,10,23,14,25,13,11,12,24,30,19,20,17,18,16,27,15,21,26,22,31,33,32,34/E:(1,2)(4,5)(8,9)(17,18)(21,22)/F:m/E:m/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;;;;;s10;d6;d11s12;d7s8;d10s15;s11d13;d12s13;d9s15;s16;;;s23;s17s24;s23s24;s19;s20;s18;d14s21;s22s25s26;s27s30;d22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s23;s23;s24;s24;s25;s25;s26;s27;s28;s28;s28;s29;s29;s29;s30;s30;s33;s33;/rC:-.3993,-7.8183,0;;-.3937,-6.8183,0;.461,-8.3282,0;0,1.0089,0;.8707,-.4993,0;.4811,-6.3232,0;1.3358,-7.833,0;.8707,1.5185,0;3.4805,-.0073,0;6.3167,-6.0475,0;6.6094,-7.7577,0;7.9441,-6.6493,0;3.4848,1.0014,0;1.7371,0,0;5.9672,-6.9844,0;1.3502,-6.828,0;2.6039,-.5053,0;7.3019,-5.876,0;7.6011,-7.5941,0;1.7414,1.0089,0;4.9812,-7.1516,0;3.5685,-4.0852,0;2.2321,-5.1917,0;4.2095,-4.8594,0;2.8732,-5.9659,0;2.583,-4.2552,0;7.6473,-4.9375,0;8.24,-8.3634,0;2.5983,-1.5053,0;2.6125,1.5125,0;3.8651,-5.8037,0;2.5927,-2.5053,0;4.6331,-8.0891,0;-.8344,-8.0647,0;-.4326,-.2506,0;-.8249,-6.5653,0;.456,-8.8282,0;-.4338,1.2576,0;.8712,-.9993,0;.4839,-5.8232,0;1.7659,-8.088,0;.8707,2.0185,0;3.9121,-.2597,0;5.9972,-5.6628,0;6.4346,-8.2262,0;8.4367,-6.5635,0;3.9191,1.2491,0;3.3996,-3.6145,0;4.0029,-3.8376,0;1.9078,-5.5723,0;1.8012,-4.938,0;4.5327,-4.4779,0;4.6419,-5.1105,0;3.0393,-6.4375,0;2.0913,-4.1647,0;8.1166,-5.1102,0;7.1781,-4.7648,0;7.8201,-4.4683,0;7.8553,-8.6828,0;8.6246,-8.044,0;8.5594,-8.748,0;3.0983,-1.5081,0;2.0983,-1.5025,0;3.0927,-2.5081,0;2.0928,-2.5025,0;
Duplicates	CHEMBL102525_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102525_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102525_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102525_p7.sdf