CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08697_p7 (8320)

Formula C₂₂H₂₉ClN₃O₂

MW 402.94

InChIKey JDYIYIRPQKMWMM-VTNLYAKVNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 57

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 59

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.09

logP 3.9581

PSA 69.21

MR 120.311

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 100.78094

PM7_Total_Energy_ev -4503.12799

PM7_Electronic_Energy_ev -37408.29474

PM7_Dipole_Debye 41.17568

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.564

PM7_LUMO_Energy_ev -4.341

PM7_COSMO_Area_square_ang 436.68

PM7_COSMO_Volue_cubic_ang 481.83

PM7_Electron_Affinity_ev 4.341

PM7_Ionization_Energy_ev 9.564

PM7_Energy_Gap_ev 5.223

PM7_Global_Hardness_ev 2.6115

PM7_Global_Softness_ev 0.3829216925138809

PM7_Chemical_Potential_ev -6.9525

PM7_Electronigativity_ev 6.9525

PM7_Back_Donation_Energy_ev -0.652875

PM7_Electrophilicity_ev 9.254691987363584

OPENEYE_Name 2-[4-[[3-chloro-5-(1-piperidyl)phenyl]carbamoyl]-2,6-dimethyl-phenoxy]ethylammonium

SMILES c1c(cc(c(c1C)OCC[NH3+])C)C(=O)Nc2cc(cc(c2)Cl)N3CCCCC3

Canonical_SMILES [NH3+]CCOc1c(C)cc(cc1C)C(=O)Nc1cc(Cl)cc(c1)N1CCCCC1

InChI 1/C22H28ClN3O2/c1-15-10-17(11-16(2)21(15)28-9-6-24)22(27)25-19-12-18(23)13-20(14-19)26-7-4-3-5-8-26/h10-14H,3-9,24H2,1-2H3,(H,25,27)/p+1/fC22H29ClN3O2/h24-25H/q+1

InChI_3D 1S/C22H28ClN3O2/c1-15-10-17(11-16(2)21(15)28-9-6-24)22(27)25-19-12-18(23)13-20(14-19)26-7-4-3-5-8-26/h10-14H,3-9,24H2,1-2H3,(H,25,27)/p+1

AuxInfo 1/1/N:19,20,14,15,16,21,17,18,22,1,2,5,4,3,7,8,6,12,10,9,11,13,28,24,25,23,26,27/E:(1,2)(4,5)(7,8)(10,11)(15,16)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCNN+NOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1s2;s1;d2;d3s4;s3d5;d7s8;d4s5;s6;;s14;s14;s15;s16;s7;s8;;s21;s9s17s18;s21;s10s13;d13;s11s22;s12;s1;s2;s3;s4;s5;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s24;s24;s25;s24;/rC:3.4707,6.0016,0;2.6075,7.5067,0;.8653,3.5117,0;-.8698,3.5143,0;-.0001,5.0156,0;2.6075,6.5067,0;4.3426,6.5017,0;3.4795,8.0068,0;0,3.0104,0;.8697,4.5117,0;4.3515,7.5068,0;-.8743,4.5194,0;1.7401,6.0092,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;5.2057,5.9966,0;3.4795,9.0068,0;6.9481,6.9993,0;6.0835,7.5018,0;0,2.0104,0;7.8127,6.4968,0;1.7372,5.0092,0;.8755,6.5117,0;5.219,8.0043,0;-1.7396,5.0207,0;3.4685,5.5016,0;2.1749,7.7573,0;1.298,3.261,0;-1.3024,3.2636,0;.0021,5.5156,0;.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;1.0404,1.9719,0;1.3597,1.4149,0;4.9532,5.5651,0;5.4583,6.4282,0;5.6373,5.7441,0;3.9795,9.0068,0;3.4794,9.5068,0;2.9795,9.0067,0;6.6969,6.567,0;7.1994,7.4316,0;6.3348,7.9341,0;5.8323,7.0695,0;7.5614,6.0645,0;8.0639,6.929,0;2.1694,4.7579,0;8.245,6.2455,0;

Duplicates DB08697_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08697_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08697_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08697_p7.sdf

Formula	C₂₂H₂₉ClN₃O₂
MW	402.94
InChIKey	JDYIYIRPQKMWMM-VTNLYAKVNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	57
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	59
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.09
logP	3.9581
PSA	69.21
MR	120.311
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	100.78094
PM7_Total_Energy_ev	-4503.12799
PM7_Electronic_Energy_ev	-37408.29474
PM7_Dipole_Debye	41.17568
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.564
PM7_LUMO_Energy_ev	-4.341
PM7_COSMO_Area_square_ang	436.68
PM7_COSMO_Volue_cubic_ang	481.83
PM7_Electron_Affinity_ev	4.341
PM7_Ionization_Energy_ev	9.564
PM7_Energy_Gap_ev	5.223
PM7_Global_Hardness_ev	2.6115
PM7_Global_Softness_ev	0.3829216925138809
PM7_Chemical_Potential_ev	-6.9525
PM7_Electronigativity_ev	6.9525
PM7_Back_Donation_Energy_ev	-0.652875
PM7_Electrophilicity_ev	9.254691987363584
OPENEYE_Name	2-[4-[[3-chloro-5-(1-piperidyl)phenyl]carbamoyl]-2,6-dimethyl-phenoxy]ethylammonium
SMILES	c1c(cc(c(c1C)OCC[NH3+])C)C(=O)Nc2cc(cc(c2)Cl)N3CCCCC3
Canonical_SMILES	[NH3+]CCOc1c(C)cc(cc1C)C(=O)Nc1cc(Cl)cc(c1)N1CCCCC1
InChI	1/C22H28ClN3O2/c1-15-10-17(11-16(2)21(15)28-9-6-24)22(27)25-19-12-18(23)13-20(14-19)26-7-4-3-5-8-26/h10-14H,3-9,24H2,1-2H3,(H,25,27)/p+1/fC22H29ClN3O2/h24-25H/q+1
InChI_3D	1S/C22H28ClN3O2/c1-15-10-17(11-16(2)21(15)28-9-6-24)22(27)25-19-12-18(23)13-20(14-19)26-7-4-3-5-8-26/h10-14H,3-9,24H2,1-2H3,(H,25,27)/p+1
AuxInfo	1/1/N:19,20,14,15,16,21,17,18,22,1,2,5,4,3,7,8,6,12,10,9,11,13,28,24,25,23,26,27/E:(1,2)(4,5)(7,8)(10,11)(15,16)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCNN+NOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1s2;s1;d2;d3s4;s3d5;d7s8;d4s5;s6;;s14;s14;s15;s16;s7;s8;;s21;s9s17s18;s21;s10s13;d13;s11s22;s12;s1;s2;s3;s4;s5;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s24;s24;s25;s24;/rC:3.4707,6.0016,0;2.6075,7.5067,0;.8653,3.5117,0;-.8698,3.5143,0;-.0001,5.0156,0;2.6075,6.5067,0;4.3426,6.5017,0;3.4795,8.0068,0;0,3.0104,0;.8697,4.5117,0;4.3515,7.5068,0;-.8743,4.5194,0;1.7401,6.0092,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;5.2057,5.9966,0;3.4795,9.0068,0;6.9481,6.9993,0;6.0835,7.5018,0;0,2.0104,0;7.8127,6.4968,0;1.7372,5.0092,0;.8755,6.5117,0;5.219,8.0043,0;-1.7396,5.0207,0;3.4685,5.5016,0;2.1749,7.7573,0;1.298,3.261,0;-1.3024,3.2636,0;.0021,5.5156,0;.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;1.0404,1.9719,0;1.3597,1.4149,0;4.9532,5.5651,0;5.4583,6.4282,0;5.6373,5.7441,0;3.9795,9.0068,0;3.4794,9.5068,0;2.9795,9.0067,0;6.6969,6.567,0;7.1994,7.4316,0;6.3348,7.9341,0;5.8323,7.0695,0;7.5614,6.0645,0;8.0639,6.929,0;2.1694,4.7579,0;8.245,6.2455,0;
Duplicates	DB08697_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08697_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08697_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08697_p7.sdf