CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06911_p7 (6239)

Formula C₁₈H₂₇ClN₃O₂

MW 352.88

InChIKey FHVBVJXZKNCSLP-BBVIJWQWNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 51

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 52

Rotat_Bonds 8

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 2.65

logP 1.9326

PSA 77.05

MR 101.159

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 46.37977

PM7_Total_Energy_ev -3986.32481

PM7_Electronic_Energy_ev -33083.47833

PM7_Dipole_Debye 6.49771

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.974

PM7_LUMO_Energy_ev -3.541

PM7_COSMO_Area_square_ang 369.97

PM7_COSMO_Volue_cubic_ang 442.23

PM7_Electron_Affinity_ev 3.541

PM7_Ionization_Energy_ev 11.974

PM7_Energy_Gap_ev 8.433

PM7_Global_Hardness_ev 4.2165

PM7_Global_Softness_ev 0.23716352424997036

PM7_Chemical_Potential_ev -7.7575

PM7_Electronigativity_ev 7.7575

PM7_Back_Donation_Energy_ev -1.054125

PM7_Electrophilicity_ev 7.136108887703071

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

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

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

InChI 1/C18H26ClN3O2/c1-12(2)9-15(20)18(24)22-8-4-7-16(22)17(23)21-11-13-5-3-6-14(19)10-13/h3,5-6,10,12,15-16H,4,7-9,11,20H2,1-2H3,(H,21,23)/p+1/fC18H27ClN3O2/h20-21H/q+1

InChI_3D 1S/C18H26ClN3O2/c1-12(2)9-15(20)18(24)22-8-4-7-16(22)17(23)21-11-13-5-3-6-14(19)10-13/h3,5-6,10,12,15-16H,4,7-9,11,20H2,1-2H3,(H,21,23)/p+1/t15-,16+/m1/s1

AuxInfo 1/1/N:13,14,1,9,2,3,10,11,16,4,15,18,5,6,17,12,7,8,24,20,21,19,22,23/E:(1,2)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCCNN+NOOClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;;s9;s9;s7s10;;;s5;;s8s16;s13s14s16;s8s11s12;s17;s7s15;d7;d8;s6;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s18;s20;s20;s21;s20;/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;-.237,5.2735,0;1.1285,5.6416,0;4.6336,.4153,0;.1312,3.9081,0;-.3675,3.0413,0;.6298,4.7749,0;.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;-.4863,4.8401,0;.0124,5.7069,0;-.6703,5.5229,0;.6951,5.891,0;1.3778,6.075,0;1.5619,5.3923,0;4.4295,-.0411,0;4.8378,.8717,0;-.3022,4.1574,0;.5646,3.6587,0;-.6169,2.6079,0;1.0632,4.5255,0;-.985,3.9733,0;-1.4836,3.1066,0;3.6694,1.321,0;-1.6677,3.7893,0;

Duplicates DB06911_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06911_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06911_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06911_p7.sdf

Formula	C₁₈H₂₇ClN₃O₂
MW	352.88
InChIKey	FHVBVJXZKNCSLP-BBVIJWQWNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	51
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	52
Rotat_Bonds	8
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	2.65
logP	1.9326
PSA	77.05
MR	101.159
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	46.37977
PM7_Total_Energy_ev	-3986.32481
PM7_Electronic_Energy_ev	-33083.47833
PM7_Dipole_Debye	6.49771
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.974
PM7_LUMO_Energy_ev	-3.541
PM7_COSMO_Area_square_ang	369.97
PM7_COSMO_Volue_cubic_ang	442.23
PM7_Electron_Affinity_ev	3.541
PM7_Ionization_Energy_ev	11.974
PM7_Energy_Gap_ev	8.433
PM7_Global_Hardness_ev	4.2165
PM7_Global_Softness_ev	0.23716352424997036
PM7_Chemical_Potential_ev	-7.7575
PM7_Electronigativity_ev	7.7575
PM7_Back_Donation_Energy_ev	-1.054125
PM7_Electrophilicity_ev	7.136108887703071
OPENEYE_Name	[(1~{R})-1-[(2~{S})-2-[(3-chlorophenyl)methylcarbamoyl]pyrrolidine-1-carbonyl]-3-methyl-butyl]ammonium
SMILES	c1cc(cc(c1)Cl)CNC(=O)C2CCCN2C(=O)C(CC(C)C)[NH3+]
Canonical_SMILES	CC(C[C@H](C(=O)N1CCC[C@H]1C(=O)NCc1cccc(c1)Cl)[NH3+])C
InChI	1/C18H26ClN3O2/c1-12(2)9-15(20)18(24)22-8-4-7-16(22)17(23)21-11-13-5-3-6-14(19)10-13/h3,5-6,10,12,15-16H,4,7-9,11,20H2,1-2H3,(H,21,23)/p+1/fC18H27ClN3O2/h20-21H/q+1
InChI_3D	1S/C18H26ClN3O2/c1-12(2)9-15(20)18(24)22-8-4-7-16(22)17(23)21-11-13-5-3-6-14(19)10-13/h3,5-6,10,12,15-16H,4,7-9,11,20H2,1-2H3,(H,21,23)/p+1/t15-,16+/m1/s1
AuxInfo	1/1/N:13,14,1,9,2,3,10,11,16,4,15,18,5,6,17,12,7,8,24,20,21,19,22,23/E:(1,2)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCCNN+NOOClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;;s9;s9;s7s10;;;s5;;s8s16;s13s14s16;s8s11s12;s17;s7s15;d7;d8;s6;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s18;s20;s20;s21;s20;/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;-.237,5.2735,0;1.1285,5.6416,0;4.6336,.4153,0;.1312,3.9081,0;-.3675,3.0413,0;.6298,4.7749,0;.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;-.4863,4.8401,0;.0124,5.7069,0;-.6703,5.5229,0;.6951,5.891,0;1.3778,6.075,0;1.5619,5.3923,0;4.4295,-.0411,0;4.8378,.8717,0;-.3022,4.1574,0;.5646,3.6587,0;-.6169,2.6079,0;1.0632,4.5255,0;-.985,3.9733,0;-1.4836,3.1066,0;3.6694,1.321,0;-1.6677,3.7893,0;
Duplicates	DB06911_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06911_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06911_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06911_p7.sdf