CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06878_p7 (6202)

Formula C₁₆H₂₃ClN₃O₂

MW 324.83

InChIKey OTYYXGRJXJFTCD-KWSIDWOMNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 45

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 46

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.9

logP 1.2965

PSA 77.05

MR 91.5448

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 57.28487

PM7_Total_Energy_ev -3686.40417

PM7_Electronic_Energy_ev -28847.05983

PM7_Dipole_Debye 8.69185

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.996

PM7_LUMO_Energy_ev -3.586

PM7_COSMO_Area_square_ang 337.23

PM7_COSMO_Volue_cubic_ang 395.12

PM7_Electron_Affinity_ev 3.586

PM7_Ionization_Energy_ev 11.996

PM7_Energy_Gap_ev 8.41

PM7_Global_Hardness_ev 4.205

PM7_Global_Softness_ev 0.23781212841854935

PM7_Chemical_Potential_ev -7.791

PM7_Electronigativity_ev 7.791

PM7_Back_Donation_Energy_ev -1.05125

PM7_Electrophilicity_ev 7.21756016646849

OPENEYE_Name [(1~{R})-1-[(2~{S})-2-[(3-chlorophenyl)methylcarbamoyl]pyrrolidine-1-carbonyl]propyl]ammonium

SMILES c1cc(cc(c1)Cl)CNC(=O)C2CCCN2C(=O)C(CC)[NH3+]

Canonical_SMILES CC[C@H](C(=O)N1CCC[C@H]1C(=O)NCc1cccc(c1)Cl)[NH3+]

InChI 1/C16H22ClN3O2/c1-2-13(18)16(22)20-8-4-7-14(20)15(21)19-10-11-5-3-6-12(17)9-11/h3,5-6,9,13-14H,2,4,7-8,10,18H2,1H3,(H,19,21)/p+1/fC16H23ClN3O2/h18-19H/q+1

InChI_3D 1S/C16H22ClN3O2/c1-2-13(18)16(22)20-8-4-7-14(20)15(21)19-10-11-5-3-6-12(17)9-11/h3,5-6,9,13-14H,2,4,7-8,10,18H2,1H3,(H,19,21)/p+1/t13-,14+/m1/s1

AuxInfo 1/1/N:13,15,1,9,2,3,10,11,4,14,5,6,16,12,7,8,22,18,19,17,20,21/F:m/rA:45cCCCCCCCCCCCCCCCCNN+NOOClHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;;s9;s9;s7s10;;s5;s13;s8s15;s8s11s12;s16;s7s14;d7;d8;s6;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s13;s13;s13;s14;s14;s15;s15;s16;s18;s18;s19;s18;/rC:7.272,.1878,0;6.3574,.5922,0;7.3768,-.8119,0;5.6513,-.9928,0;5.5465,.007,0;6.567,-1.4073,0;2.9108,.2372,0;.4993,2.5426,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;.6298,4.7749,0;4.6336,.4153,0;.1312,3.9081,0;-.3675,3.0413,0;.5008,1.5426,0;-1.2343,3.54,0;3.7208,.8236,0;3.0136,-.7575,0;1.3645,3.0439,0;6.6712,-2.4018,0;7.6762,.4822,0;6.3053,1.0895,0;7.8341,-1.0141,0;5.2458,-1.2853,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.0632,4.5255,0;.1964,5.0242,0;.8792,5.2082,0;4.4295,-.0411,0;4.8378,.8717,0;-.3022,4.1574,0;.5646,3.6587,0;-.6169,2.6079,0;-.985,3.9733,0;-1.4836,3.1066,0;3.6694,1.321,0;-1.6677,3.7893,0;

Duplicates DB06878_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06878_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06878_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06878_p7.sdf

Formula	C₁₆H₂₃ClN₃O₂
MW	324.83
InChIKey	OTYYXGRJXJFTCD-KWSIDWOMNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	45
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	46
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.9
logP	1.2965
PSA	77.05
MR	91.5448
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	57.28487
PM7_Total_Energy_ev	-3686.40417
PM7_Electronic_Energy_ev	-28847.05983
PM7_Dipole_Debye	8.69185
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.996
PM7_LUMO_Energy_ev	-3.586
PM7_COSMO_Area_square_ang	337.23
PM7_COSMO_Volue_cubic_ang	395.12
PM7_Electron_Affinity_ev	3.586
PM7_Ionization_Energy_ev	11.996
PM7_Energy_Gap_ev	8.41
PM7_Global_Hardness_ev	4.205
PM7_Global_Softness_ev	0.23781212841854935
PM7_Chemical_Potential_ev	-7.791
PM7_Electronigativity_ev	7.791
PM7_Back_Donation_Energy_ev	-1.05125
PM7_Electrophilicity_ev	7.21756016646849
OPENEYE_Name	[(1~{R})-1-[(2~{S})-2-[(3-chlorophenyl)methylcarbamoyl]pyrrolidine-1-carbonyl]propyl]ammonium
SMILES	c1cc(cc(c1)Cl)CNC(=O)C2CCCN2C(=O)C(CC)[NH3+]
Canonical_SMILES	CC[C@H](C(=O)N1CCC[C@H]1C(=O)NCc1cccc(c1)Cl)[NH3+]
InChI	1/C16H22ClN3O2/c1-2-13(18)16(22)20-8-4-7-14(20)15(21)19-10-11-5-3-6-12(17)9-11/h3,5-6,9,13-14H,2,4,7-8,10,18H2,1H3,(H,19,21)/p+1/fC16H23ClN3O2/h18-19H/q+1
InChI_3D	1S/C16H22ClN3O2/c1-2-13(18)16(22)20-8-4-7-14(20)15(21)19-10-11-5-3-6-12(17)9-11/h3,5-6,9,13-14H,2,4,7-8,10,18H2,1H3,(H,19,21)/p+1/t13-,14+/m1/s1
AuxInfo	1/1/N:13,15,1,9,2,3,10,11,4,14,5,6,16,12,7,8,22,18,19,17,20,21/F:m/rA:45cCCCCCCCCCCCCCCCCNN+NOOClHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;;s9;s9;s7s10;;s5;s13;s8s15;s8s11s12;s16;s7s14;d7;d8;s6;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s13;s13;s13;s14;s14;s15;s15;s16;s18;s18;s19;s18;/rC:7.272,.1878,0;6.3574,.5922,0;7.3768,-.8119,0;5.6513,-.9928,0;5.5465,.007,0;6.567,-1.4073,0;2.9108,.2372,0;.4993,2.5426,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;.6298,4.7749,0;4.6336,.4153,0;.1312,3.9081,0;-.3675,3.0413,0;.5008,1.5426,0;-1.2343,3.54,0;3.7208,.8236,0;3.0136,-.7575,0;1.3645,3.0439,0;6.6712,-2.4018,0;7.6762,.4822,0;6.3053,1.0895,0;7.8341,-1.0141,0;5.2458,-1.2853,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.0632,4.5255,0;.1964,5.0242,0;.8792,5.2082,0;4.4295,-.0411,0;4.8378,.8717,0;-.3022,4.1574,0;.5646,3.6587,0;-.6169,2.6079,0;-.985,3.9733,0;-1.4836,3.1066,0;3.6694,1.321,0;-1.6677,3.7893,0;
Duplicates	DB06878_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06878_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06878_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06878_p7.sdf