CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08968_p7 (8593)

Formula C₂₁H₂₅ClN₃O₃

MW 402.9

InChIKey KSNNEUZOAFRTDS-BBXGLHJYNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 53

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 55

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.17

logP 1.4767

PSA 63.08

MR 114.417

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 62.90313

PM7_Total_Energy_ev -4621.61254

PM7_Electronic_Energy_ev -40311.40748

PM7_Dipole_Debye 9.78463

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.96

PM7_LUMO_Energy_ev -4.102

PM7_COSMO_Area_square_ang 389.28

PM7_COSMO_Volue_cubic_ang 484.87

PM7_Electron_Affinity_ev 4.102

PM7_Ionization_Energy_ev 11.96

PM7_Energy_Gap_ev 7.858

PM7_Global_Hardness_ev 3.929

PM7_Global_Softness_ev 0.2545176889793841

PM7_Chemical_Potential_ev -8.031

PM7_Electronigativity_ev 8.031

PM7_Back_Donation_Energy_ev -0.98225

PM7_Electrophilicity_ev 8.207808729956731

OPENEYE_Name (~{R})-(2-benzamido-6-chloro-phenyl)methyl-methyl-(2-morpholino-2-oxo-ethyl)ammonium

SMILES c1ccc(cc1)C(=O)Nc2cccc(c2C[NH+](C)CC(=O)N3CCOCC3)Cl

Canonical_SMILES C[N@H+](Cc1c(Cl)cccc1NC(=O)c1ccccc1)CC(=O)N1CCOCC1

InChI 1/C21H24ClN3O3/c1-24(15-20(26)25-10-12-28-13-11-25)14-17-18(22)8-5-9-19(17)23-21(27)16-6-3-2-4-7-16/h2-9H,10-15H2,1H3,(H,23,27)/p+1/fC21H25ClN3O3/h23-24H/q+1

InChI_3D 1S/C21H24ClN3O3/c1-24(15-20(26)25-10-12-28-13-11-25)14-17-18(22)8-5-9-19(17)23-21(27)16-6-3-2-4-7-16/h2-9H,10-15H2,1H3,(H,23,27)/p+1

AuxInfo 1/1/N:19,1,2,3,4,5,6,8,7,15,16,17,18,20,21,9,10,12,11,14,13,28,23,24,22,26,25,27/E:(3,4)(6,7)(10,11)(12,13)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCCCNNN+OOOClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;d5s6;;s7d10;d8s10;s9;;;;s15;s16;;s10;s14;s14s15s16;s11s13;s19s20s21;d13;d14;s17s18;s12;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s21;s21;s23;s24;/rC:6.6164,-5.9578,0;6.1176,-5.0911,0;6.1202,-6.8261,0;.6047,-5.9705,0;5.1124,-5.0926,0;5.115,-6.8276,0;1.6047,-5.9647,0;.0996,-5.1015,0;4.606,-5.9609,0;1.5996,-4.2296,0;2.1047,-5.0986,0;.5944,-4.2266,0;3.606,-5.9624,0;.8675,-1.4975,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;3.4656,-2.9975,0;2.0996,-3.3635,0;1.7335,-1.9975,0;.8675,-.4975,0;3.1047,-5.0971,0;2.5996,-2.4975,0;3.1073,-6.8291,0;.0015,-1.9975,0;.8675,1.5129,0;.0919,-3.362,0;7.1164,-5.9571,0;6.3676,-4.6581,0;6.3715,-7.2584,0;.3566,-6.4046,0;4.863,-4.6592,0;4.8669,-7.2617,0;1.856,-6.3969,0;-.4004,-5.1044,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;3.2156,-3.4305,0;3.7156,-2.5645,0;3.8986,-3.2475,0;2.5326,-3.6135,0;1.6665,-3.1135,0;1.4835,-2.4305,0;1.9835,-1.5645,0;3.3541,-4.6637,0;2.8496,-2.0645,0;

Duplicates DB08968_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08968_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08968_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08968_p7.sdf

Formula	C₂₁H₂₅ClN₃O₃
MW	402.9
InChIKey	KSNNEUZOAFRTDS-BBXGLHJYNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	53
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	55
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.17
logP	1.4767
PSA	63.08
MR	114.417
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	62.90313
PM7_Total_Energy_ev	-4621.61254
PM7_Electronic_Energy_ev	-40311.40748
PM7_Dipole_Debye	9.78463
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.96
PM7_LUMO_Energy_ev	-4.102
PM7_COSMO_Area_square_ang	389.28
PM7_COSMO_Volue_cubic_ang	484.87
PM7_Electron_Affinity_ev	4.102
PM7_Ionization_Energy_ev	11.96
PM7_Energy_Gap_ev	7.858
PM7_Global_Hardness_ev	3.929
PM7_Global_Softness_ev	0.2545176889793841
PM7_Chemical_Potential_ev	-8.031
PM7_Electronigativity_ev	8.031
PM7_Back_Donation_Energy_ev	-0.98225
PM7_Electrophilicity_ev	8.207808729956731
OPENEYE_Name	(~{R})-(2-benzamido-6-chloro-phenyl)methyl-methyl-(2-morpholino-2-oxo-ethyl)ammonium
SMILES	c1ccc(cc1)C(=O)Nc2cccc(c2C[NH+](C)CC(=O)N3CCOCC3)Cl
Canonical_SMILES	C[N@H+](Cc1c(Cl)cccc1NC(=O)c1ccccc1)CC(=O)N1CCOCC1
InChI	1/C21H24ClN3O3/c1-24(15-20(26)25-10-12-28-13-11-25)14-17-18(22)8-5-9-19(17)23-21(27)16-6-3-2-4-7-16/h2-9H,10-15H2,1H3,(H,23,27)/p+1/fC21H25ClN3O3/h23-24H/q+1
InChI_3D	1S/C21H24ClN3O3/c1-24(15-20(26)25-10-12-28-13-11-25)14-17-18(22)8-5-9-19(17)23-21(27)16-6-3-2-4-7-16/h2-9H,10-15H2,1H3,(H,23,27)/p+1
AuxInfo	1/1/N:19,1,2,3,4,5,6,8,7,15,16,17,18,20,21,9,10,12,11,14,13,28,23,24,22,26,25,27/E:(3,4)(6,7)(10,11)(12,13)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCCCNNN+OOOClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;d5s6;;s7d10;d8s10;s9;;;;s15;s16;;s10;s14;s14s15s16;s11s13;s19s20s21;d13;d14;s17s18;s12;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s21;s21;s23;s24;/rC:6.6164,-5.9578,0;6.1176,-5.0911,0;6.1202,-6.8261,0;.6047,-5.9705,0;5.1124,-5.0926,0;5.115,-6.8276,0;1.6047,-5.9647,0;.0996,-5.1015,0;4.606,-5.9609,0;1.5996,-4.2296,0;2.1047,-5.0986,0;.5944,-4.2266,0;3.606,-5.9624,0;.8675,-1.4975,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;3.4656,-2.9975,0;2.0996,-3.3635,0;1.7335,-1.9975,0;.8675,-.4975,0;3.1047,-5.0971,0;2.5996,-2.4975,0;3.1073,-6.8291,0;.0015,-1.9975,0;.8675,1.5129,0;.0919,-3.362,0;7.1164,-5.9571,0;6.3676,-4.6581,0;6.3715,-7.2584,0;.3566,-6.4046,0;4.863,-4.6592,0;4.8669,-7.2617,0;1.856,-6.3969,0;-.4004,-5.1044,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;3.2156,-3.4305,0;3.7156,-2.5645,0;3.8986,-3.2475,0;2.5326,-3.6135,0;1.6665,-3.1135,0;1.4835,-2.4305,0;1.9835,-1.5645,0;3.3541,-4.6637,0;2.8496,-2.0645,0;
Duplicates	DB08968_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08968_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08968_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08968_p7.sdf