CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13653_p7 (11428)

Formula C₂₂H₂₈ClN₂O

MW 371.93

InChIKey XHOJAWVAWFHGHL-IATHCJRSNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 54

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 56

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.28

logP 4.9406

PSA 24.75

MR 114.462

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 115.33139

PM7_Total_Energy_ev -4008.95326

PM7_Electronic_Energy_ev -35436.50685

PM7_Dipole_Debye 17.49601

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.653

PM7_LUMO_Energy_ev -3.51

PM7_COSMO_Area_square_ang 383.84

PM7_COSMO_Volue_cubic_ang 473.94

PM7_Electron_Affinity_ev 3.51

PM7_Ionization_Energy_ev 11.653

PM7_Energy_Gap_ev 8.143

PM7_Global_Hardness_ev 4.0715

PM7_Global_Softness_ev 0.24560972614515536

PM7_Chemical_Potential_ev -7.5815

PM7_Electronigativity_ev 7.5815

PM7_Back_Donation_Energy_ev -1.017875

PM7_Electrophilicity_ev 7.058718193540464

OPENEYE_Name ~{N}-(4-chlorophenyl)-~{N}-(1-isopropylpiperidin-1-ium-4-yl)-2-phenyl-acetamide

SMILES c1ccc(cc1)CC(=O)N(c2ccc(cc2)Cl)C3CC[NH+](CC3)C(C)C

Canonical_SMILES CC([N@@H+]1CC[C@H](CC1)N(c1ccc(cc1)Cl)C(=O)Cc1ccccc1)C

InChI 1/C22H27ClN2O/c1-17(2)24-14-12-21(13-15-24)25(20-10-8-19(23)9-11-20)22(26)16-18-6-4-3-5-7-18/h3-11,17,21H,12-16H2,1-2H3/p+1/fC22H28ClN2O/h24H/q+1

InChI_3D 1S/C22H27ClN2O/c1-17(2)24-14-12-21(13-15-24)25(20-10-8-19(23)9-11-20)22(26)16-18-6-4-3-5-7-18/h3-11,17,21H,12-16H2,1-2H3/p+1

AuxInfo 1/1/N:19,20,1,2,3,4,5,8,9,6,7,14,15,16,17,21,22,10,12,11,18,13,26,23,24,25/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCN+NOClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;;s14;s15;s14s15;;;s10s13;s19s20;s16s17s22;s11s13s18;d13;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s23;/rC:5.165,-4.8186,0;4.1805,-4.9942,0;5.5106,-3.8802,0;3.5351,-4.2235,0;4.8652,-3.1096,0;1.1677,-3.7504,0;-.462,-3.1554,0;.823,-4.6946,0;-.8068,-4.0996,0;3.8742,-3.2773,0;.5235,-2.9855,0;-.166,-4.874,0;2.1086,-1.169,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-1.7718,4.1135,0;-.3627,3.9931,0;2.7506,-1.9356,0;-1.1275,3.3488,0;0,2.0104,0;1.1236,-1.3417,0;2.4515,-.2296,0;-.5089,-5.8134,0;5.486,-5.2019,0;4.0097,-5.4641,0;6.0032,-3.7946,0;3.0428,-4.3113,0;5.0381,-2.6404,0;1.6601,-3.6633,0;-.7825,-2.7716,0;1.1452,-5.077,0;-1.2995,-4.1845,0;-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;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;-2.1542,3.7914,0;-1.3894,4.4357,0;-2.094,4.4959,0;-.0406,3.6107,0;-.6849,4.3754,0;.0197,4.3152,0;2.3673,-2.2567,0;3.1339,-1.6146,0;-1.5099,3.0266,0;.3221,2.3928,0;

Duplicates DB13653_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13653_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13653_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13653_p7.sdf

Formula	C₂₂H₂₈ClN₂O
MW	371.93
InChIKey	XHOJAWVAWFHGHL-IATHCJRSNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	54
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	56
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.28
logP	4.9406
PSA	24.75
MR	114.462
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	115.33139
PM7_Total_Energy_ev	-4008.95326
PM7_Electronic_Energy_ev	-35436.50685
PM7_Dipole_Debye	17.49601
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.653
PM7_LUMO_Energy_ev	-3.51
PM7_COSMO_Area_square_ang	383.84
PM7_COSMO_Volue_cubic_ang	473.94
PM7_Electron_Affinity_ev	3.51
PM7_Ionization_Energy_ev	11.653
PM7_Energy_Gap_ev	8.143
PM7_Global_Hardness_ev	4.0715
PM7_Global_Softness_ev	0.24560972614515536
PM7_Chemical_Potential_ev	-7.5815
PM7_Electronigativity_ev	7.5815
PM7_Back_Donation_Energy_ev	-1.017875
PM7_Electrophilicity_ev	7.058718193540464
OPENEYE_Name	~{N}-(4-chlorophenyl)-~{N}-(1-isopropylpiperidin-1-ium-4-yl)-2-phenyl-acetamide
SMILES	c1ccc(cc1)CC(=O)N(c2ccc(cc2)Cl)C3CC[NH+](CC3)C(C)C
Canonical_SMILES	CC([N@@H+]1CC[C@H](CC1)N(c1ccc(cc1)Cl)C(=O)Cc1ccccc1)C
InChI	1/C22H27ClN2O/c1-17(2)24-14-12-21(13-15-24)25(20-10-8-19(23)9-11-20)22(26)16-18-6-4-3-5-7-18/h3-11,17,21H,12-16H2,1-2H3/p+1/fC22H28ClN2O/h24H/q+1
InChI_3D	1S/C22H27ClN2O/c1-17(2)24-14-12-21(13-15-24)25(20-10-8-19(23)9-11-20)22(26)16-18-6-4-3-5-7-18/h3-11,17,21H,12-16H2,1-2H3/p+1
AuxInfo	1/1/N:19,20,1,2,3,4,5,8,9,6,7,14,15,16,17,21,22,10,12,11,18,13,26,23,24,25/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCN+NOClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;;s14;s15;s14s15;;;s10s13;s19s20;s16s17s22;s11s13s18;d13;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s23;/rC:5.165,-4.8186,0;4.1805,-4.9942,0;5.5106,-3.8802,0;3.5351,-4.2235,0;4.8652,-3.1096,0;1.1677,-3.7504,0;-.462,-3.1554,0;.823,-4.6946,0;-.8068,-4.0996,0;3.8742,-3.2773,0;.5235,-2.9855,0;-.166,-4.874,0;2.1086,-1.169,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-1.7718,4.1135,0;-.3627,3.9931,0;2.7506,-1.9356,0;-1.1275,3.3488,0;0,2.0104,0;1.1236,-1.3417,0;2.4515,-.2296,0;-.5089,-5.8134,0;5.486,-5.2019,0;4.0097,-5.4641,0;6.0032,-3.7946,0;3.0428,-4.3113,0;5.0381,-2.6404,0;1.6601,-3.6633,0;-.7825,-2.7716,0;1.1452,-5.077,0;-1.2995,-4.1845,0;-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;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;-2.1542,3.7914,0;-1.3894,4.4357,0;-2.094,4.4959,0;-.0406,3.6107,0;-.6849,4.3754,0;.0197,4.3152,0;2.3673,-2.2567,0;3.1339,-1.6146,0;-1.5099,3.0266,0;.3221,2.3928,0;
Duplicates	DB13653_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13653_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13653_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13653_p7.sdf