CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105631_p7 (5835)

Formula C₃₂H₃₆N₃O

MW 478.66

InChIKey IBMYPZNNBNFMQV-JDRFFGJFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 72

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 76

Rotat_Bonds 8

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 6.41

logP 5.1591

PSA 49.81

MR 153.249

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 176.93049

PM7_Total_Energy_ev -5263.87442

PM7_Electronic_Energy_ev -52314.8294

PM7_Dipole_Debye 11.239

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.405

PM7_LUMO_Energy_ev -4.548

PM7_COSMO_Area_square_ang 522.6

PM7_COSMO_Volue_cubic_ang 622.48

PM7_Electron_Affinity_ev 4.548

PM7_Ionization_Energy_ev 11.405

PM7_Energy_Gap_ev 6.857

PM7_Global_Hardness_ev 3.4285

PM7_Global_Softness_ev 0.29167274318214964

PM7_Chemical_Potential_ev -7.9765

PM7_Electronigativity_ev 7.9765

PM7_Back_Donation_Energy_ev -0.857125

PM7_Electrophilicity_ev 9.278773844246755

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

SMILES c1ccc(cc1)CCC2CC(CCN2C(=O)c3cc(cc(c3)C)C)[NH2+]Cc4ccnc5c4cccc5

Canonical_SMILES Cc1cc(C)cc(c1)C(=O)N1CC[C@@H](C[C@H]1CCc1ccccc1)[NH2+]Cc1ccnc2c1cccc2

InChI 1/C32H35N3O/c1-23-18-24(2)20-27(19-23)32(36)35-17-15-28(21-29(35)13-12-25-8-4-3-5-9-25)34-22-26-14-16-33-31-11-7-6-10-30(26)31/h3-11,14,16,18-20,28-29,34H,12-13,15,17,21-22H2,1-2H3/p+1/fC32H36N3O/h34H/q+1

InChI_3D 1S/C32H35N3O/c1-23-18-24(2)20-27(19-23)32(36)35-17-15-28(21-29(35)13-12-25-8-4-3-5-9-25)34-22-26-14-16-33-31-11-7-6-10-30(26)31/h3-11,14,16,18-20,28-29,34H,12-13,15,17,21-22H2,1-2H3/p+1/t28-,29+/m0/s1

AuxInfo 1/1/N:28,29,1,3,4,2,5,7,8,6,9,30,32,10,23,14,25,13,11,12,24,31,19,20,17,18,16,26,27,15,21,22,33,35,34,36/E:(1,2)(4,5)(8,9)(19,20)(23,24)/F:m/E:m/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;;;;;s10;d6;d11s12;d7s8;d10s15;s11d13;d12s13;d9s15;s16;;;s23;s23s24;s24;s19;s20;s17;s18;s27s30;d14s21;s22s25s27;s26s31;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;s31;s31;s32;s32;s35;s35;/rC:9.1907,-7.7526,0;;9.1962,-6.7526,0;8.3247,-8.2529,0;0,1.0089,0;.8707,-.4993,0;8.327,-6.2477,0;7.4555,-7.748,0;.8707,1.5185,0;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;7.4522,-6.7429,0;2.6039,-.5053,0;3.2951,-9.1936,0;4.9273,-9.808,0;1.7414,1.0089,0;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;5.939,-5.8639,0;2.5983,-1.5053,0;5.0743,-5.3617,0;2.6125,1.5125,0;3.8651,-5.8037,0;2.5927,-2.5053,0;5.9672,-6.9844,0;9.623,-8.0037,0;-.4326,-.2506,0;9.6302,-6.5044,0;8.3242,-8.7529,0;-.4338,1.2576,0;.8712,-.9993,0;8.3297,-5.7477,0;7.0226,-7.9982,0;.8707,2.0185,0;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;6.1901,-5.4316,0;5.6878,-6.2963,0;3.0983,-1.5081,0;2.0983,-1.5025,0;4.8231,-5.794,0;5.3254,-4.9293,0;3.0927,-2.5081,0;2.0928,-2.5025,0;

Duplicates CHEMBL105631_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105631_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105631_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105631_p7.sdf

Formula	C₃₂H₃₆N₃O
MW	478.66
InChIKey	IBMYPZNNBNFMQV-JDRFFGJFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	72
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	76
Rotat_Bonds	8
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	6.41
logP	5.1591
PSA	49.81
MR	153.249
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	176.93049
PM7_Total_Energy_ev	-5263.87442
PM7_Electronic_Energy_ev	-52314.8294
PM7_Dipole_Debye	11.239
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.405
PM7_LUMO_Energy_ev	-4.548
PM7_COSMO_Area_square_ang	522.6
PM7_COSMO_Volue_cubic_ang	622.48
PM7_Electron_Affinity_ev	4.548
PM7_Ionization_Energy_ev	11.405
PM7_Energy_Gap_ev	6.857
PM7_Global_Hardness_ev	3.4285
PM7_Global_Softness_ev	0.29167274318214964
PM7_Chemical_Potential_ev	-7.9765
PM7_Electronigativity_ev	7.9765
PM7_Back_Donation_Energy_ev	-0.857125
PM7_Electrophilicity_ev	9.278773844246755
OPENEYE_Name	[(2~{R},4~{S})-1-(3,5-dimethylbenzoyl)-2-(2-phenylethyl)-4-piperidyl]-(4-quinolylmethyl)ammonium
SMILES	c1ccc(cc1)CCC2CC(CCN2C(=O)c3cc(cc(c3)C)C)[NH2+]Cc4ccnc5c4cccc5
Canonical_SMILES	Cc1cc(C)cc(c1)C(=O)N1CC[C@@H](C[C@H]1CCc1ccccc1)[NH2+]Cc1ccnc2c1cccc2
InChI	1/C32H35N3O/c1-23-18-24(2)20-27(19-23)32(36)35-17-15-28(21-29(35)13-12-25-8-4-3-5-9-25)34-22-26-14-16-33-31-11-7-6-10-30(26)31/h3-11,14,16,18-20,28-29,34H,12-13,15,17,21-22H2,1-2H3/p+1/fC32H36N3O/h34H/q+1
InChI_3D	1S/C32H35N3O/c1-23-18-24(2)20-27(19-23)32(36)35-17-15-28(21-29(35)13-12-25-8-4-3-5-9-25)34-22-26-14-16-33-31-11-7-6-10-30(26)31/h3-11,14,16,18-20,28-29,34H,12-13,15,17,21-22H2,1-2H3/p+1/t28-,29+/m0/s1
AuxInfo	1/1/N:28,29,1,3,4,2,5,7,8,6,9,30,32,10,23,14,25,13,11,12,24,31,19,20,17,18,16,26,27,15,21,22,33,35,34,36/E:(1,2)(4,5)(8,9)(19,20)(23,24)/F:m/E:m/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;;;;;s10;d6;d11s12;d7s8;d10s15;s11d13;d12s13;d9s15;s16;;;s23;s23s24;s24;s19;s20;s17;s18;s27s30;d14s21;s22s25s27;s26s31;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;s31;s31;s32;s32;s35;s35;/rC:9.1907,-7.7526,0;;9.1962,-6.7526,0;8.3247,-8.2529,0;0,1.0089,0;.8707,-.4993,0;8.327,-6.2477,0;7.4555,-7.748,0;.8707,1.5185,0;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;7.4522,-6.7429,0;2.6039,-.5053,0;3.2951,-9.1936,0;4.9273,-9.808,0;1.7414,1.0089,0;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;5.939,-5.8639,0;2.5983,-1.5053,0;5.0743,-5.3617,0;2.6125,1.5125,0;3.8651,-5.8037,0;2.5927,-2.5053,0;5.9672,-6.9844,0;9.623,-8.0037,0;-.4326,-.2506,0;9.6302,-6.5044,0;8.3242,-8.7529,0;-.4338,1.2576,0;.8712,-.9993,0;8.3297,-5.7477,0;7.0226,-7.9982,0;.8707,2.0185,0;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;6.1901,-5.4316,0;5.6878,-6.2963,0;3.0983,-1.5081,0;2.0983,-1.5025,0;4.8231,-5.794,0;5.3254,-4.9293,0;3.0927,-2.5081,0;2.0928,-2.5025,0;
Duplicates	CHEMBL105631_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105631_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105631_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105631_p7.sdf