CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08344_p7 (7932)

Formula C₂₄H₃₂ClN₂O₂

MW 415.98

InChIKey OOUGHDJEJNMXSV-KLOKYDSHNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 61

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 63

Rotat_Bonds 10

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.65

logP 4.6779

PSA 33.98

MR 123.844

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 84.83766

PM7_Total_Energy_ev -4603.37247

PM7_Electronic_Energy_ev -40455.02063

PM7_Dipole_Debye 12.16752

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.942

PM7_LUMO_Energy_ev -3.539

PM7_COSMO_Area_square_ang 456.12

PM7_COSMO_Volue_cubic_ang 530.67

PM7_Electron_Affinity_ev 3.539

PM7_Ionization_Energy_ev 11.942

PM7_Energy_Gap_ev 8.403

PM7_Global_Hardness_ev 4.2015

PM7_Global_Softness_ev 0.23801023444008093

PM7_Chemical_Potential_ev -7.7405

PM7_Electronigativity_ev 7.7405

PM7_Back_Donation_Energy_ev -1.050375

PM7_Electrophilicity_ev 7.130232089729859

OPENEYE_Name 4-chloro-~{N}-(3-methoxypropyl)-~{N}-[(1~{S},3~{S})-1-(2-phenylethyl)piperidin-1-ium-3-yl]benzamide

SMILES c1ccc(cc1)CC[NH+]2CCCC(C2)N(C(=O)c3ccc(cc3)Cl)CCCOC

Canonical_SMILES COCCCN(C(=O)c1ccc(cc1)Cl)[C@H]1CCC[N@H+](C1)CCc1ccccc1

InChI 1/C24H31ClN2O2/c1-29-18-6-16-27(24(28)21-10-12-22(25)13-11-21)23-9-5-15-26(19-23)17-14-20-7-3-2-4-8-20/h2-4,7-8,10-13,23H,5-6,9,14-19H2,1H3/p+1/fC24H32ClN2O2/h26H/q+1

InChI_3D 1S/C24H31ClN2O2/c1-29-18-6-16-27(24(28)21-10-12-22(25)13-11-21)23-9-5-15-26(19-23)17-14-20-7-3-2-4-8-20/h2-4,7-8,10-13,23H,5-6,9,14-19H2,1H3/p+1/t23-/m0/s1

AuxInfo 1/1/N:19,1,2,3,14,21,6,7,15,4,5,8,9,20,16,23,22,24,17,11,10,12,18,13,29,25,26,27,28/E:(3,4)(7,8)(10,11)(12,13)/F:m/E:m/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCN+NOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;s4d5;d6s7;s8d9;s10;;s14;s14;;s15s17;;s11;;s20;s21;s21;s16s17s22;s13s18s23;d13;s19s24;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;/rC:-3.7114,6.4158,0;-2.7274,6.5943,0;-4.0543,5.4764,0;5.5968,-.4333,0;5.2972,1.2757,0;-2.0798,5.8255,0;-3.4067,4.7077,0;6.5869,-.2597,0;6.2873,1.4492,0;4.957,.3353,0;-2.4161,4.8783,0;6.9372,.6825,0;3.2333,.0331,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;4.3059,5.4965,0;-1.7718,4.1135,0;3.2771,2.6784,0;-1.1275,3.3488,0;2.9341,1.7391,0;3.62,3.6178,0;0,2.0104,0;2.5912,.7997,0;2.8903,-.9063,0;3.9629,4.5572,0;7.9221,.8552,0;-4.0335,6.7982,0;-2.558,7.0647,0;-4.5467,5.3894,0;5.4247,-.9027,0;4.9756,1.6585,0;-1.5878,5.9148,0;-3.5781,4.238,0;6.9068,-.644,0;6.4573,1.9194,0;-1.0376,.0273,0;-1.36,.5838,0;.321,-.3833,0;-.321,-.3833,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;1.0376,.0273,0;3.8362,5.668,0;4.7755,5.3251,0;4.4773,5.9662,0;-1.3894,4.4357,0;-2.1542,3.7914,0;2.8074,2.8499,0;3.7467,2.507,0;-.7451,3.6709,0;-1.5099,3.0266,0;3.4038,1.5676,0;2.4645,1.9105,0;3.1503,3.7893,0;4.0897,3.4463,0;.3221,2.3928,0;

Duplicates DB08344_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08344_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08344_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08344_p7.sdf

Formula	C₂₄H₃₂ClN₂O₂
MW	415.98
InChIKey	OOUGHDJEJNMXSV-KLOKYDSHNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	61
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	63
Rotat_Bonds	10
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.65
logP	4.6779
PSA	33.98
MR	123.844
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	84.83766
PM7_Total_Energy_ev	-4603.37247
PM7_Electronic_Energy_ev	-40455.02063
PM7_Dipole_Debye	12.16752
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.942
PM7_LUMO_Energy_ev	-3.539
PM7_COSMO_Area_square_ang	456.12
PM7_COSMO_Volue_cubic_ang	530.67
PM7_Electron_Affinity_ev	3.539
PM7_Ionization_Energy_ev	11.942
PM7_Energy_Gap_ev	8.403
PM7_Global_Hardness_ev	4.2015
PM7_Global_Softness_ev	0.23801023444008093
PM7_Chemical_Potential_ev	-7.7405
PM7_Electronigativity_ev	7.7405
PM7_Back_Donation_Energy_ev	-1.050375
PM7_Electrophilicity_ev	7.130232089729859
OPENEYE_Name	4-chloro-~{N}-(3-methoxypropyl)-~{N}-[(1~{S},3~{S})-1-(2-phenylethyl)piperidin-1-ium-3-yl]benzamide
SMILES	c1ccc(cc1)CC[NH+]2CCCC(C2)N(C(=O)c3ccc(cc3)Cl)CCCOC
Canonical_SMILES	COCCCN(C(=O)c1ccc(cc1)Cl)[C@H]1CCC[N@H+](C1)CCc1ccccc1
InChI	1/C24H31ClN2O2/c1-29-18-6-16-27(24(28)21-10-12-22(25)13-11-21)23-9-5-15-26(19-23)17-14-20-7-3-2-4-8-20/h2-4,7-8,10-13,23H,5-6,9,14-19H2,1H3/p+1/fC24H32ClN2O2/h26H/q+1
InChI_3D	1S/C24H31ClN2O2/c1-29-18-6-16-27(24(28)21-10-12-22(25)13-11-21)23-9-5-15-26(19-23)17-14-20-7-3-2-4-8-20/h2-4,7-8,10-13,23H,5-6,9,14-19H2,1H3/p+1/t23-/m0/s1
AuxInfo	1/1/N:19,1,2,3,14,21,6,7,15,4,5,8,9,20,16,23,22,24,17,11,10,12,18,13,29,25,26,27,28/E:(3,4)(7,8)(10,11)(12,13)/F:m/E:m/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCN+NOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;s4d5;d6s7;s8d9;s10;;s14;s14;;s15s17;;s11;;s20;s21;s21;s16s17s22;s13s18s23;d13;s19s24;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;/rC:-3.7114,6.4158,0;-2.7274,6.5943,0;-4.0543,5.4764,0;5.5968,-.4333,0;5.2972,1.2757,0;-2.0798,5.8255,0;-3.4067,4.7077,0;6.5869,-.2597,0;6.2873,1.4492,0;4.957,.3353,0;-2.4161,4.8783,0;6.9372,.6825,0;3.2333,.0331,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;4.3059,5.4965,0;-1.7718,4.1135,0;3.2771,2.6784,0;-1.1275,3.3488,0;2.9341,1.7391,0;3.62,3.6178,0;0,2.0104,0;2.5912,.7997,0;2.8903,-.9063,0;3.9629,4.5572,0;7.9221,.8552,0;-4.0335,6.7982,0;-2.558,7.0647,0;-4.5467,5.3894,0;5.4247,-.9027,0;4.9756,1.6585,0;-1.5878,5.9148,0;-3.5781,4.238,0;6.9068,-.644,0;6.4573,1.9194,0;-1.0376,.0273,0;-1.36,.5838,0;.321,-.3833,0;-.321,-.3833,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;1.0376,.0273,0;3.8362,5.668,0;4.7755,5.3251,0;4.4773,5.9662,0;-1.3894,4.4357,0;-2.1542,3.7914,0;2.8074,2.8499,0;3.7467,2.507,0;-.7451,3.6709,0;-1.5099,3.0266,0;3.4038,1.5676,0;2.4645,1.9105,0;3.1503,3.7893,0;4.0897,3.4463,0;.3221,2.3928,0;
Duplicates	DB08344_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08344_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08344_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08344_p7.sdf