CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177586_s0_p0 (93847)

Formula C₁₈H₂₄ClN₃O₂

MW 349.86

InChIKey DBQMQBCSKXTCIJ-PKSOQXRJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 51

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

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 2.06

logP 3.445

PSA 67.59

MR 99.0766

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -50.32776

PM7_Total_Energy_ev -3950.60089

PM7_Electronic_Energy_ev -32457.71673

PM7_Dipole_Debye 8.66994

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.673

PM7_LUMO_Energy_ev -0.274

PM7_COSMO_Area_square_ang 351.77

PM7_COSMO_Volue_cubic_ang 416.93

PM7_Electron_Affinity_ev 0.274

PM7_Ionization_Energy_ev 8.673

PM7_Energy_Gap_ev 8.399

PM7_Global_Hardness_ev 4.1995

PM7_Global_Softness_ev 0.2381235861412073

PM7_Chemical_Potential_ev -4.4735

PM7_Electronigativity_ev 4.4735

PM7_Back_Donation_Energy_ev -1.049875

PM7_Electrophilicity_ev 2.3826886831765686

OPENEYE_Name 4-amino-5-chloro-2-(cyclopropylmethoxy)-~{N}-[(3~{R})-quinuclidin-3-yl]benzamide

SMILES c1c(c(cc(c1Cl)N)OCC2CC2)C(=O)NC3CN4CCC3CC4

Canonical_SMILES O=C(c1cc(Cl)c(cc1OCC1CC1)N)N[C@H]1CN2CC[C@H]1CC2

InChI 1/C18H24ClN3O2/c19-14-7-13(17(8-15(14)20)24-10-11-1-2-11)18(23)21-16-9-22-5-3-12(16)4-6-22/h7-8,11-12,16H,1-6,9-10,20H2,(H,21,23)/f/h21H

InChI_3D 1S/C18H24ClN3O2/c19-14-7-13(17(8-15(14)20)24-10-11-1-2-11)18(23)21-16-9-22-5-3-12(16)4-6-22/h7-8,11-12,16H,1-6,9-10,20H2,(H,21,23)/t16-/m0/s1

AuxInfo 1/1/N:8,9,10,11,12,13,1,2,14,18,16,15,3,6,4,17,5,7,24,20,21,19,22,23/E:(1,2)(3,4)(5,6)/F:m/E:m/rA:48cCCCCCCCCCCCCCCCCCCNNNOOClHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;d2s3;s1d4;s3;;s8;;;s10;s11;;s10s11;s8s9;s14s15;s16;s12s13s14;s4;s7s17;d7;s5s18;s6;s1;s2;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s18;s20;s20;s21;/rC:4.1557,.6874,0;5.4386,-.8537,0;3.8096,-.2563,0;5.7846,.0901,0;4.4528,-1.0221,0;5.145,.8654,0;2.8247,-.429,0;5.2258,-4.8383,0;6.2101,-5.0146,0;;-1.9631,.0354,0;.0282,1.4032,0;-1.9631,1.4385,0;.4589,1.4385,0;-.7521,-.6591,0;5.8711,-4.0719,0;.4589,.0354,0;4.7495,-2.7286,0;-.7521,2.1473,0;6.7704,.2584,0;2.1826,.3376,0;2.4817,-1.3684,0;4.1085,-1.961,0;5.4893,1.8042,0;3.8341,1.0702,0;5.7585,-1.238,0;5.0536,-5.3077,0;4.7933,-4.5874,0;6.7028,-4.9295,0;6.2085,-5.5146,0;.4872,.1123,0;.2278,-.4451,0;-2.1332,-.4348,0;-2.4556,.1217,0;.2742,1.8385,0;.5104,1.2711,0;-2.4553,1.3507,0;-2.136,1.9077,0;.6318,1.9077,0;.9511,1.3507,0;-.7521,-1.1591,0;6.3049,-3.8232,0;.629,-.4348,0;4.3657,-3.049,0;5.1333,-2.4081,0;7.0897,-.1263,0;6.9439,.7273,0;2.3541,.8073,0;

Duplicates ChEBI177586_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177586_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177586_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177586_s0_p0.sdf

Formula	C₁₈H₂₄ClN₃O₂
MW	349.86
InChIKey	DBQMQBCSKXTCIJ-PKSOQXRJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	51
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
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	2.06
logP	3.445
PSA	67.59
MR	99.0766
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-50.32776
PM7_Total_Energy_ev	-3950.60089
PM7_Electronic_Energy_ev	-32457.71673
PM7_Dipole_Debye	8.66994
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.673
PM7_LUMO_Energy_ev	-0.274
PM7_COSMO_Area_square_ang	351.77
PM7_COSMO_Volue_cubic_ang	416.93
PM7_Electron_Affinity_ev	0.274
PM7_Ionization_Energy_ev	8.673
PM7_Energy_Gap_ev	8.399
PM7_Global_Hardness_ev	4.1995
PM7_Global_Softness_ev	0.2381235861412073
PM7_Chemical_Potential_ev	-4.4735
PM7_Electronigativity_ev	4.4735
PM7_Back_Donation_Energy_ev	-1.049875
PM7_Electrophilicity_ev	2.3826886831765686
OPENEYE_Name	4-amino-5-chloro-2-(cyclopropylmethoxy)-~{N}-[(3~{R})-quinuclidin-3-yl]benzamide
SMILES	c1c(c(cc(c1Cl)N)OCC2CC2)C(=O)NC3CN4CCC3CC4
Canonical_SMILES	O=C(c1cc(Cl)c(cc1OCC1CC1)N)N[C@H]1CN2CC[C@H]1CC2
InChI	1/C18H24ClN3O2/c19-14-7-13(17(8-15(14)20)24-10-11-1-2-11)18(23)21-16-9-22-5-3-12(16)4-6-22/h7-8,11-12,16H,1-6,9-10,20H2,(H,21,23)/f/h21H
InChI_3D	1S/C18H24ClN3O2/c19-14-7-13(17(8-15(14)20)24-10-11-1-2-11)18(23)21-16-9-22-5-3-12(16)4-6-22/h7-8,11-12,16H,1-6,9-10,20H2,(H,21,23)/t16-/m0/s1
AuxInfo	1/1/N:8,9,10,11,12,13,1,2,14,18,16,15,3,6,4,17,5,7,24,20,21,19,22,23/E:(1,2)(3,4)(5,6)/F:m/E:m/rA:48cCCCCCCCCCCCCCCCCCCNNNOOClHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;d2s3;s1d4;s3;;s8;;;s10;s11;;s10s11;s8s9;s14s15;s16;s12s13s14;s4;s7s17;d7;s5s18;s6;s1;s2;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s18;s20;s20;s21;/rC:4.1557,.6874,0;5.4386,-.8537,0;3.8096,-.2563,0;5.7846,.0901,0;4.4528,-1.0221,0;5.145,.8654,0;2.8247,-.429,0;5.2258,-4.8383,0;6.2101,-5.0146,0;;-1.9631,.0354,0;.0282,1.4032,0;-1.9631,1.4385,0;.4589,1.4385,0;-.7521,-.6591,0;5.8711,-4.0719,0;.4589,.0354,0;4.7495,-2.7286,0;-.7521,2.1473,0;6.7704,.2584,0;2.1826,.3376,0;2.4817,-1.3684,0;4.1085,-1.961,0;5.4893,1.8042,0;3.8341,1.0702,0;5.7585,-1.238,0;5.0536,-5.3077,0;4.7933,-4.5874,0;6.7028,-4.9295,0;6.2085,-5.5146,0;.4872,.1123,0;.2278,-.4451,0;-2.1332,-.4348,0;-2.4556,.1217,0;.2742,1.8385,0;.5104,1.2711,0;-2.4553,1.3507,0;-2.136,1.9077,0;.6318,1.9077,0;.9511,1.3507,0;-.7521,-1.1591,0;6.3049,-3.8232,0;.629,-.4348,0;4.3657,-3.049,0;5.1333,-2.4081,0;7.0897,-.1263,0;6.9439,.7273,0;2.3541,.8073,0;
Duplicates	ChEBI177586_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177586_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177586_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177586_s0_p0.sdf