CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11686_p7 (9391)

Formula C₂₃H₂₉N₂O

MW 349.49

InChIKey UXIPFQUBOVWAQW-OUMRBRIDNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 55

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 57

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.42

logP 4.9805

PSA 33.54

MR 114.641

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 146.00888

PM7_Total_Energy_ev -3877.72711

PM7_Electronic_Energy_ev -32562.16425

PM7_Dipole_Debye 21.44642

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.09

PM7_LUMO_Energy_ev -3.693

PM7_COSMO_Area_square_ang 406.46

PM7_COSMO_Volue_cubic_ang 462.74

PM7_Electron_Affinity_ev 3.693

PM7_Ionization_Energy_ev 11.09

PM7_Energy_Gap_ev 7.397

PM7_Global_Hardness_ev 3.6985

PM7_Global_Softness_ev 0.27037988373665

PM7_Chemical_Potential_ev -7.3915

PM7_Electronigativity_ev 7.3915

PM7_Back_Donation_Energy_ev -0.924625

PM7_Electrophilicity_ev 7.386004089495741

OPENEYE_Name (~{E})-~{N}-[2-[2-[(1~{R},2~{S})-1-methylpiperidin-1-ium-2-yl]ethyl]phenyl]-3-phenyl-prop-2-enamide

SMILES c1ccc(cc1)C=CC(=O)Nc2ccccc2CCC3CCCC[NH+]3C

Canonical_SMILES O=C(Nc1ccccc1CC[C@@H]1CCCC[N@H+]1C)/C=C/c1ccccc1

InChI 1/C23H28N2O/c1-25-18-8-7-12-21(25)16-15-20-11-5-6-13-22(20)24-23(26)17-14-19-9-3-2-4-10-19/h2-6,9-11,13-14,17,21H,7-8,12,15-16,18H2,1H3,(H,24,26)/p+1/fC23H29N2O/h24-25H/q+1

InChI_3D 1S/C23H28N2O/c1-25-18-8-7-12-21(25)16-15-20-11-5-6-13-22(20)24-23(26)17-14-19-9-3-2-4-10-19/h2-6,9-11,13-14,17,21H,7-8,12,15-16,18H2,1H3,(H,24,26)/p+1/b17-14+/t21-/m0/s1

AuxInfo 1/1/N:21,1,2,3,4,5,16,17,6,7,8,18,9,13,22,23,14,19,10,11,20,12,15,25,24,26/E:(3,4)(9,10)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCCCCCCN+NOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;d9s11;s10;w13;s14;;s16;s16;s17;s18;;s11;s20s22;s19s20s21;s12s15;d15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s14;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s23;s23;s25;s24;/rC:8.3418,1.6932,0;7.3573,1.5177,0;8.6875,2.6316,0;1.8642,6.7305,0;2.8487,6.9061,0;6.7119,2.2883,0;8.0421,3.4023,0;1.5186,5.7921,0;3.4941,6.1354,0;7.051,3.2345,0;2.1639,5.0215,0;3.155,5.1892,0;6.409,4.0012,0;5.424,3.8285,0;4.782,4.5952,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.1275,3.3488,0;1.8182,4.0831,0;1.4725,3.1448,0;0,2.0104,0;3.797,4.4225,0;5.1249,5.5346,0;8.6628,1.3099,0;7.1865,1.0477,0;9.1801,2.7172,0;1.5432,7.1139,0;3.0195,7.376,0;6.2197,2.2005,0;8.2149,3.8714,0;1.0259,5.7065,0;3.9863,6.2232,0;6.5805,4.4709,0;5.2526,3.3589,0;.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;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;2.2874,3.9103,0;1.349,4.256,0;1.0033,3.3177,0;1.9417,2.9719,0;3.6255,3.9528,0;.3221,2.3928,0;

Duplicates DB11686_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11686_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11686_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11686_p7.sdf

Formula	C₂₃H₂₉N₂O
MW	349.49
InChIKey	UXIPFQUBOVWAQW-OUMRBRIDNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	55
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	57
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.42
logP	4.9805
PSA	33.54
MR	114.641
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	146.00888
PM7_Total_Energy_ev	-3877.72711
PM7_Electronic_Energy_ev	-32562.16425
PM7_Dipole_Debye	21.44642
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.09
PM7_LUMO_Energy_ev	-3.693
PM7_COSMO_Area_square_ang	406.46
PM7_COSMO_Volue_cubic_ang	462.74
PM7_Electron_Affinity_ev	3.693
PM7_Ionization_Energy_ev	11.09
PM7_Energy_Gap_ev	7.397
PM7_Global_Hardness_ev	3.6985
PM7_Global_Softness_ev	0.27037988373665
PM7_Chemical_Potential_ev	-7.3915
PM7_Electronigativity_ev	7.3915
PM7_Back_Donation_Energy_ev	-0.924625
PM7_Electrophilicity_ev	7.386004089495741
OPENEYE_Name	(~{E})-~{N}-[2-[2-[(1~{R},2~{S})-1-methylpiperidin-1-ium-2-yl]ethyl]phenyl]-3-phenyl-prop-2-enamide
SMILES	c1ccc(cc1)C=CC(=O)Nc2ccccc2CCC3CCCC[NH+]3C
Canonical_SMILES	O=C(Nc1ccccc1CC[C@@H]1CCCC[N@H+]1C)/C=C/c1ccccc1
InChI	1/C23H28N2O/c1-25-18-8-7-12-21(25)16-15-20-11-5-6-13-22(20)24-23(26)17-14-19-9-3-2-4-10-19/h2-6,9-11,13-14,17,21H,7-8,12,15-16,18H2,1H3,(H,24,26)/p+1/fC23H29N2O/h24-25H/q+1
InChI_3D	1S/C23H28N2O/c1-25-18-8-7-12-21(25)16-15-20-11-5-6-13-22(20)24-23(26)17-14-19-9-3-2-4-10-19/h2-6,9-11,13-14,17,21H,7-8,12,15-16,18H2,1H3,(H,24,26)/p+1/b17-14+/t21-/m0/s1
AuxInfo	1/1/N:21,1,2,3,4,5,16,17,6,7,8,18,9,13,22,23,14,19,10,11,20,12,15,25,24,26/E:(3,4)(9,10)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCCCCCCN+NOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;d9s11;s10;w13;s14;;s16;s16;s17;s18;;s11;s20s22;s19s20s21;s12s15;d15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s14;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s23;s23;s25;s24;/rC:8.3418,1.6932,0;7.3573,1.5177,0;8.6875,2.6316,0;1.8642,6.7305,0;2.8487,6.9061,0;6.7119,2.2883,0;8.0421,3.4023,0;1.5186,5.7921,0;3.4941,6.1354,0;7.051,3.2345,0;2.1639,5.0215,0;3.155,5.1892,0;6.409,4.0012,0;5.424,3.8285,0;4.782,4.5952,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.1275,3.3488,0;1.8182,4.0831,0;1.4725,3.1448,0;0,2.0104,0;3.797,4.4225,0;5.1249,5.5346,0;8.6628,1.3099,0;7.1865,1.0477,0;9.1801,2.7172,0;1.5432,7.1139,0;3.0195,7.376,0;6.2197,2.2005,0;8.2149,3.8714,0;1.0259,5.7065,0;3.9863,6.2232,0;6.5805,4.4709,0;5.2526,3.3589,0;.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;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;2.2874,3.9103,0;1.349,4.256,0;1.0033,3.3177,0;1.9417,2.9719,0;3.6255,3.9528,0;.3221,2.3928,0;
Duplicates	DB11686_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11686_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11686_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11686_p7.sdf