CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103607_p7 (3715)

Formula C₃₂H₃₃N₃O₃

MW 507.63

InChIKey XWXJGIHKOUPKQT-ZYMSVLFVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 38

Number_Rings 5

Number_Bonds 76

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 5.63

logP 4.4672

PSA 87.11

MR 155.401

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -10.20097

PM7_Total_Energy_ev -5818.69787

PM7_Electronic_Energy_ev -59870.27957

PM7_Dipole_Debye 11.9153

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.78

PM7_LUMO_Energy_ev -1.694

PM7_COSMO_Area_square_ang 487.74

PM7_COSMO_Volue_cubic_ang 624.59

PM7_Electron_Affinity_ev 1.694

PM7_Ionization_Energy_ev 8.78

PM7_Energy_Gap_ev 7.086

PM7_Global_Hardness_ev 3.543

PM7_Global_Softness_ev 0.2822466836014677

PM7_Chemical_Potential_ev -5.237

PM7_Electronigativity_ev 5.237

PM7_Back_Donation_Energy_ev -0.88575

PM7_Electrophilicity_ev 3.8704726220716905

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

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

Canonical_SMILES Cc1cc(C)cc(c1)C(=O)N1CC[C@@H](C[C@H]1Cc1ccc(cc1)C(=O)O)[NH2+]Cc1ccnc2c1cccc2

InChI 1/C32H33N3O3/c1-21-15-22(2)17-26(16-21)31(36)35-14-12-27(19-28(35)18-23-7-9-24(10-8-23)32(37)38)34-20-25-11-13-33-30-6-4-3-5-29(25)30/h3-11,13,15-17,27-28,34H,12,14,18-20H2,1-2H3,(H,37,38)/f/h34H

InChI_3D 1S/C32H33N3O3/c1-21-15-22(2)17-26(16-21)31(36)35-14-12-27(19-28(35)18-23-7-9-24(10-8-23)32(37)38)34-20-25-11-13-33-30-6-4-3-5-29(25)30/h3-11,13,15-17,27-28,34H,12,14,18-20H2,1-2H3,(H,37,38)/p+1/t27-,28+/m0/s1

AuxInfo 1/1/N:29,30,1,2,3,8,6,7,4,5,9,24,13,26,12,10,11,31,25,32,19,20,17,15,18,16,27,28,14,21,22,23,33,35,34,36,37,38/E:(1,2)(7,8)(9,10)(16,17)(21,22)(37,38)/F:m/E:m/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOO-HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;;;;;s9;d3;s4d5;d10s11;s6d7;d9s14;s10d12;d11s12;d8s14;s16;s15;;;s24;s24s25;s25;s19;s20;s17s28;s18;d13s21;s22s26s28;s27s32;d22;d23;s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s24;s24;s25;s25;s26;s26;s27;s28;s29;s29;s29;s30;s30;s30;s31;s31;s32;s32;s35;s35;/rC:;0,1.0089,0;.8707,-.4993,0;8.3314,-6.2503,0;7.46,-7.7506,0;7.4622,-5.7455,0;6.5908,-7.2458,0;.8707,1.5185,0;3.4805,-.0073,0;2.9079,-8.3831,0;4.5336,-8.9896,0;3.1956,-10.0942,0;3.4848,1.0014,0;1.7371,0,0;8.3259,-7.2504,0;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;4.5029,-6.574,0;9.1907,-7.7526,0;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;10.058,-7.2549,0;9.188,-8.7526,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;8.7655,-6.0021,0;7.4595,-8.2506,0;7.465,-5.2455,0;6.1579,-7.4959,0;.8707,2.0185,0;3.9121,-.2597,0;2.5896,-7.9975,0;5.0264,-8.9053,0;3.0195,-10.5622,0;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;5.3254,-4.9293,0;4.8231,-5.794,0;3.0983,-1.5081,0;2.0983,-1.5025,0;3.0927,-2.5081,0;2.0928,-2.5025,0;

Duplicates CHEMBL103607_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103607_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103607_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103607_p7.sdf

Formula	C₃₂H₃₃N₃O₃
MW	507.63
InChIKey	XWXJGIHKOUPKQT-ZYMSVLFVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	38
Number_Rings	5
Number_Bonds	76
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	5.63
logP	4.4672
PSA	87.11
MR	155.401
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-10.20097
PM7_Total_Energy_ev	-5818.69787
PM7_Electronic_Energy_ev	-59870.27957
PM7_Dipole_Debye	11.9153
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.78
PM7_LUMO_Energy_ev	-1.694
PM7_COSMO_Area_square_ang	487.74
PM7_COSMO_Volue_cubic_ang	624.59
PM7_Electron_Affinity_ev	1.694
PM7_Ionization_Energy_ev	8.78
PM7_Energy_Gap_ev	7.086
PM7_Global_Hardness_ev	3.543
PM7_Global_Softness_ev	0.2822466836014677
PM7_Chemical_Potential_ev	-5.237
PM7_Electronigativity_ev	5.237
PM7_Back_Donation_Energy_ev	-0.88575
PM7_Electrophilicity_ev	3.8704726220716905
OPENEYE_Name	4-[[(2~{R},4~{S})-1-(3,5-dimethylbenzoyl)-4-(4-quinolylmethylammonio)-2-piperidyl]methyl]benzoate
SMILES	c1ccc2c(c1)c(ccn2)C[NH2+]C3CCN(C(C3)Cc4ccc(cc4)C(=O)[O-])C(=O)c5cc(cc(c5)C)C
Canonical_SMILES	Cc1cc(C)cc(c1)C(=O)N1CC[C@@H](C[C@H]1Cc1ccc(cc1)C(=O)O)[NH2+]Cc1ccnc2c1cccc2
InChI	1/C32H33N3O3/c1-21-15-22(2)17-26(16-21)31(36)35-14-12-27(19-28(35)18-23-7-9-24(10-8-23)32(37)38)34-20-25-11-13-33-30-6-4-3-5-29(25)30/h3-11,13,15-17,27-28,34H,12,14,18-20H2,1-2H3,(H,37,38)/f/h34H
InChI_3D	1S/C32H33N3O3/c1-21-15-22(2)17-26(16-21)31(36)35-14-12-27(19-28(35)18-23-7-9-24(10-8-23)32(37)38)34-20-25-11-13-33-30-6-4-3-5-29(25)30/h3-11,13,15-17,27-28,34H,12,14,18-20H2,1-2H3,(H,37,38)/p+1/t27-,28+/m0/s1
AuxInfo	1/1/N:29,30,1,2,3,8,6,7,4,5,9,24,13,26,12,10,11,31,25,32,19,20,17,15,18,16,27,28,14,21,22,23,33,35,34,36,37,38/E:(1,2)(7,8)(9,10)(16,17)(21,22)(37,38)/F:m/E:m/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOO-HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;;;;;s9;d3;s4d5;d10s11;s6d7;d9s14;s10d12;d11s12;d8s14;s16;s15;;;s24;s24s25;s25;s19;s20;s17s28;s18;d13s21;s22s26s28;s27s32;d22;d23;s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s24;s24;s25;s25;s26;s26;s27;s28;s29;s29;s29;s30;s30;s30;s31;s31;s32;s32;s35;s35;/rC:;0,1.0089,0;.8707,-.4993,0;8.3314,-6.2503,0;7.46,-7.7506,0;7.4622,-5.7455,0;6.5908,-7.2458,0;.8707,1.5185,0;3.4805,-.0073,0;2.9079,-8.3831,0;4.5336,-8.9896,0;3.1956,-10.0942,0;3.4848,1.0014,0;1.7371,0,0;8.3259,-7.2504,0;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;4.5029,-6.574,0;9.1907,-7.7526,0;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;10.058,-7.2549,0;9.188,-8.7526,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;8.7655,-6.0021,0;7.4595,-8.2506,0;7.465,-5.2455,0;6.1579,-7.4959,0;.8707,2.0185,0;3.9121,-.2597,0;2.5896,-7.9975,0;5.0264,-8.9053,0;3.0195,-10.5622,0;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;5.3254,-4.9293,0;4.8231,-5.794,0;3.0983,-1.5081,0;2.0983,-1.5025,0;3.0927,-2.5081,0;2.0928,-2.5025,0;
Duplicates	CHEMBL103607_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103607_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103607_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103607_p7.sdf