CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08697_p0 (8319)

Formula C₂₂H₂₈ClN₃O₂

MW 401.94

InChIKey JDYIYIRPQKMWMM-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 58

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.09

logP 5.3752

PSA 67.59

MR 119.054

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -54.16874

PM7_Total_Energy_ev -4496.52253

PM7_Electronic_Energy_ev -37082.13981

PM7_Dipole_Debye 4.02281

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.264

PM7_LUMO_Energy_ev -0.586

PM7_COSMO_Area_square_ang 433.91

PM7_COSMO_Volue_cubic_ang 481.09

PM7_Electron_Affinity_ev 0.586

PM7_Ionization_Energy_ev 8.264

PM7_Energy_Gap_ev 7.678

PM7_Global_Hardness_ev 3.839

PM7_Global_Softness_ev 0.26048450117218025

PM7_Chemical_Potential_ev -4.425

PM7_Electronigativity_ev 4.425

PM7_Back_Donation_Energy_ev -0.95975

PM7_Electrophilicity_ev 2.550224667882261

OPENEYE_Name 4-(2-aminoethoxy)-~{N}-[3-chloro-5-(1-piperidyl)phenyl]-3,5-dimethyl-benzamide

SMILES c1c(cc(c(c1C)OCCN)C)C(=O)Nc2cc(cc(c2)Cl)N3CCCCC3

Canonical_SMILES NCCOc1c(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)/f/h25H

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)

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:56nCCCCCCCCCCCCCCCCCCCCCCNNNOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;7.5987,7.3724,0;6.7341,7.8749,0;0,2.0104,0;8.4633,6.8699,0;1.7372,5.0092,0;.8755,6.5117,0;5.8696,8.3774,0;-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;7.3475,6.9401,0;7.85,7.8047,0;6.9854,8.3072,0;6.4829,7.4426,0;8.4618,6.3699,0;8.897,7.1186,0;2.1694,4.7579,0;

Duplicates DB08697_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08697_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08697_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08697_p0.sdf

Formula	C₂₂H₂₈ClN₃O₂
MW	401.94
InChIKey	JDYIYIRPQKMWMM-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	58
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.09
logP	5.3752
PSA	67.59
MR	119.054
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-54.16874
PM7_Total_Energy_ev	-4496.52253
PM7_Electronic_Energy_ev	-37082.13981
PM7_Dipole_Debye	4.02281
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.264
PM7_LUMO_Energy_ev	-0.586
PM7_COSMO_Area_square_ang	433.91
PM7_COSMO_Volue_cubic_ang	481.09
PM7_Electron_Affinity_ev	0.586
PM7_Ionization_Energy_ev	8.264
PM7_Energy_Gap_ev	7.678
PM7_Global_Hardness_ev	3.839
PM7_Global_Softness_ev	0.26048450117218025
PM7_Chemical_Potential_ev	-4.425
PM7_Electronigativity_ev	4.425
PM7_Back_Donation_Energy_ev	-0.95975
PM7_Electrophilicity_ev	2.550224667882261
OPENEYE_Name	4-(2-aminoethoxy)-~{N}-[3-chloro-5-(1-piperidyl)phenyl]-3,5-dimethyl-benzamide
SMILES	c1c(cc(c(c1C)OCCN)C)C(=O)Nc2cc(cc(c2)Cl)N3CCCCC3
Canonical_SMILES	NCCOc1c(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)/f/h25H
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)
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:56nCCCCCCCCCCCCCCCCCCCCCCNNNOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;7.5987,7.3724,0;6.7341,7.8749,0;0,2.0104,0;8.4633,6.8699,0;1.7372,5.0092,0;.8755,6.5117,0;5.8696,8.3774,0;-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;7.3475,6.9401,0;7.85,7.8047,0;6.9854,8.3072,0;6.4829,7.4426,0;8.4618,6.3699,0;8.897,7.1186,0;2.1694,4.7579,0;
Duplicates	DB08697_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08697_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08697_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08697_p0.sdf