CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101237_p7 (1313)

Formula C₂₈H₃₇N₂O₂

MW 433.61

InChIKey QTAVTWUPQXJRPJ-HMOYMIJMNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 69

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 71

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 6.37

logP 5.8195

PSA 50.61

MR 137.56

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 87.82877

PM7_Total_Energy_ev -4895.69281

PM7_Electronic_Energy_ev -46352.82079

PM7_Dipole_Debye 11.65073

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.987

PM7_LUMO_Energy_ev -3.653

PM7_COSMO_Area_square_ang 486.63

PM7_COSMO_Volue_cubic_ang 579.2

PM7_Electron_Affinity_ev 3.653

PM7_Ionization_Energy_ev 10.987

PM7_Energy_Gap_ev 7.334

PM7_Global_Hardness_ev 3.667

PM7_Global_Softness_ev 0.2727024815925825

PM7_Chemical_Potential_ev -7.32

PM7_Electronigativity_ev 7.32

PM7_Back_Donation_Energy_ev -0.91675

PM7_Electrophilicity_ev 7.306026724843196

OPENEYE_Name (1~{S},2~{S})-~{N}-[(1~{S},2~{S})-2-methyl-1-[(~{E})-2-(p-tolyl)vinyl]butyl]-1-phenacyl-piperidin-1-ium-2-carboxamide

SMILES c1ccc(cc1)C(=O)C[NH+]2CCCCC2C(=O)NC(C=Cc3ccc(cc3)C)C(C)CC

Canonical_SMILES CC[C@@H]([C@H](NC(=O)[C@@H]1CCCC[N@H+]1CC(=O)c1ccccc1)/C=C/c1ccc(cc1)C)C

InChI 1/C28H36N2O2/c1-4-22(3)25(18-17-23-15-13-21(2)14-16-23)29-28(32)26-12-8-9-19-30(26)20-27(31)24-10-6-5-7-11-24/h5-7,10-11,13-18,22,25-26H,4,8-9,12,19-20H2,1-3H3,(H,29,32)/p+1/fC28H37N2O2/h29-30H/q+1

InChI_3D 1S/C28H36N2O2/c1-4-22(3)25(18-17-23-15-13-21(2)14-16-23)29-28(32)26-12-8-9-19-30(26)20-27(31)24-10-6-5-7-11-24/h5-7,10-11,13-18,22,25-26H,4,8-9,12,19-20H2,1-3H3,(H,29,32)/p+1/b18-17+/t22-,25+,26-/m0/s1

AuxInfo 1/1/N:23,22,24,26,1,2,3,17,18,4,5,19,8,9,6,7,13,14,20,25,12,28,10,11,27,21,15,16,30,29,31,32/E:(6,7)(10,11)(13,14)(15,16)/F:m/E:m/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;s6d7;d4s5;s8d9;s10;w13;s11;;;s17;s17;s18;s16s19;s12;;;s15;s23;s14;s24s26s27;s20s21s25;s16s27;d15;d16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s14;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s28;s30;s29;/rC:-4.7354,3.585,0;-4.0933,2.8183,0;-4.398,4.5263,0;-3.1038,2.9948,0;-3.4084,4.7028,0;2.0322,6.5051,0;3.1422,5.1717,0;2.8048,7.1482,0;3.9148,5.8148,0;2.2049,5.5201,0;-2.7563,3.938,0;3.75,6.8063,0;1.4363,4.8804,0;1.6061,3.8949,0;-1.7718,4.1135,0;1.2132,2.441,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;4.5186,7.4461,0;5.3594,2.512,0;3.8285,4.1418,0;-1.1275,3.3488,0;4.4211,2.8577,0;2.5444,3.5492,0;3.4828,3.2034,0;0,2.0104,0;2.1987,2.6108,0;-1.4316,5.0539,0;.5734,3.2096,0;-5.2277,3.4972,0;-4.2641,2.3484,0;-4.7207,4.9083,0;-2.7827,2.6115,0;-3.2397,5.1735,0;1.5628,6.6773,0;3.2264,4.6788,0;2.7185,7.6407,0;4.3834,5.6405,0;.9671,5.0532,0;1.2218,3.575,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.3597,1.4149,0;4.1987,7.8304,0;4.8384,7.0618,0;4.9028,7.766,0;5.5323,2.9812,0;5.1866,2.0428,0;5.8286,2.3392,0;3.3593,4.3146,0;4.0013,4.6109,0;4.2976,3.9689,0;-.7451,3.6709,0;-1.5099,3.0266,0;4.2482,2.3886,0;4.5939,3.3269,0;2.7173,4.0183,0;3.3099,2.7343,0;2.5186,2.2265,0;.3221,2.3928,0;

Duplicates CHEMBL101237_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101237_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101237_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101237_p7.sdf

Formula	C₂₈H₃₇N₂O₂
MW	433.61
InChIKey	QTAVTWUPQXJRPJ-HMOYMIJMNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	69
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	71
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	6.37
logP	5.8195
PSA	50.61
MR	137.56
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	87.82877
PM7_Total_Energy_ev	-4895.69281
PM7_Electronic_Energy_ev	-46352.82079
PM7_Dipole_Debye	11.65073
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.987
PM7_LUMO_Energy_ev	-3.653
PM7_COSMO_Area_square_ang	486.63
PM7_COSMO_Volue_cubic_ang	579.2
PM7_Electron_Affinity_ev	3.653
PM7_Ionization_Energy_ev	10.987
PM7_Energy_Gap_ev	7.334
PM7_Global_Hardness_ev	3.667
PM7_Global_Softness_ev	0.2727024815925825
PM7_Chemical_Potential_ev	-7.32
PM7_Electronigativity_ev	7.32
PM7_Back_Donation_Energy_ev	-0.91675
PM7_Electrophilicity_ev	7.306026724843196
OPENEYE_Name	(1~{S},2~{S})-~{N}-[(1~{S},2~{S})-2-methyl-1-[(~{E})-2-(p-tolyl)vinyl]butyl]-1-phenacyl-piperidin-1-ium-2-carboxamide
SMILES	c1ccc(cc1)C(=O)C[NH+]2CCCCC2C(=O)NC(C=Cc3ccc(cc3)C)C(C)CC
Canonical_SMILES	CC[C@@H]([C@H](NC(=O)[C@@H]1CCCC[N@H+]1CC(=O)c1ccccc1)/C=C/c1ccc(cc1)C)C
InChI	1/C28H36N2O2/c1-4-22(3)25(18-17-23-15-13-21(2)14-16-23)29-28(32)26-12-8-9-19-30(26)20-27(31)24-10-6-5-7-11-24/h5-7,10-11,13-18,22,25-26H,4,8-9,12,19-20H2,1-3H3,(H,29,32)/p+1/fC28H37N2O2/h29-30H/q+1
InChI_3D	1S/C28H36N2O2/c1-4-22(3)25(18-17-23-15-13-21(2)14-16-23)29-28(32)26-12-8-9-19-30(26)20-27(31)24-10-6-5-7-11-24/h5-7,10-11,13-18,22,25-26H,4,8-9,12,19-20H2,1-3H3,(H,29,32)/p+1/b18-17+/t22-,25+,26-/m0/s1
AuxInfo	1/1/N:23,22,24,26,1,2,3,17,18,4,5,19,8,9,6,7,13,14,20,25,12,28,10,11,27,21,15,16,30,29,31,32/E:(6,7)(10,11)(13,14)(15,16)/F:m/E:m/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;s6d7;d4s5;s8d9;s10;w13;s11;;;s17;s17;s18;s16s19;s12;;;s15;s23;s14;s24s26s27;s20s21s25;s16s27;d15;d16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s14;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s28;s30;s29;/rC:-4.7354,3.585,0;-4.0933,2.8183,0;-4.398,4.5263,0;-3.1038,2.9948,0;-3.4084,4.7028,0;2.0322,6.5051,0;3.1422,5.1717,0;2.8048,7.1482,0;3.9148,5.8148,0;2.2049,5.5201,0;-2.7563,3.938,0;3.75,6.8063,0;1.4363,4.8804,0;1.6061,3.8949,0;-1.7718,4.1135,0;1.2132,2.441,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;4.5186,7.4461,0;5.3594,2.512,0;3.8285,4.1418,0;-1.1275,3.3488,0;4.4211,2.8577,0;2.5444,3.5492,0;3.4828,3.2034,0;0,2.0104,0;2.1987,2.6108,0;-1.4316,5.0539,0;.5734,3.2096,0;-5.2277,3.4972,0;-4.2641,2.3484,0;-4.7207,4.9083,0;-2.7827,2.6115,0;-3.2397,5.1735,0;1.5628,6.6773,0;3.2264,4.6788,0;2.7185,7.6407,0;4.3834,5.6405,0;.9671,5.0532,0;1.2218,3.575,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.3597,1.4149,0;4.1987,7.8304,0;4.8384,7.0618,0;4.9028,7.766,0;5.5323,2.9812,0;5.1866,2.0428,0;5.8286,2.3392,0;3.3593,4.3146,0;4.0013,4.6109,0;4.2976,3.9689,0;-.7451,3.6709,0;-1.5099,3.0266,0;4.2482,2.3886,0;4.5939,3.3269,0;2.7173,4.0183,0;3.3099,2.7343,0;2.5186,2.2265,0;.3221,2.3928,0;
Duplicates	CHEMBL101237_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101237_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101237_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101237_p7.sdf