CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100180_s0_p7 (199)

Formula C₂₂H₂₃N₂O

MW 331.44

InChIKey VQXSFCKXYIQZNX-UEFURYHZNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 48

Number_Heavy_Atoms 25

Number_Rings 5

Number_Bonds 52

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.41

logP 3.9671

PSA 37.56

MR 105.578

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 177.56877

PM7_Total_Energy_ev -3673.3098

PM7_Electronic_Energy_ev -29840.68717

PM7_Dipole_Debye 20.55938

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.931

PM7_LUMO_Energy_ev -3.563

PM7_COSMO_Area_square_ang 351.06

PM7_COSMO_Volue_cubic_ang 406.77

PM7_Electron_Affinity_ev 3.563

PM7_Ionization_Energy_ev 10.931

PM7_Energy_Gap_ev 7.368

PM7_Global_Hardness_ev 3.684

PM7_Global_Softness_ev 0.2714440825190011

PM7_Chemical_Potential_ev -7.247

PM7_Electronigativity_ev 7.247

PM7_Back_Donation_Energy_ev -0.921

PM7_Electrophilicity_ev 7.1279871064060805

OPENEYE_Name (3~{S})-3-[4-(3-quinolyl)phenyl]quinuclidin-1-ium-3-ol

SMILES c1ccc2c(c1)cc(cn2)c3ccc(cc3)C4(C[NH+]5CCC4CC5)O

Canonical_SMILES O[C@]1(C[N@@H+]2CC[C@H]1CC2)c1ccc(cc1)c1cnc2c(c1)cccc2

InChI 1/C22H22N2O/c25-22(15-24-11-9-20(22)10-12-24)19-7-5-16(6-8-19)18-13-17-3-1-2-4-21(17)23-14-18/h1-8,13-14,20,25H,9-12,15H2/p+1/fC22H23N2O/h24H/q+1

InChI_3D 1S/C22H22N2O/c25-22(15-24-11-9-20(22)10-12-24)19-7-5-16(6-8-19)18-13-17-3-1-2-4-21(17)23-14-18/h1-8,13-14,20,25H,9-12,15H2/p+1/t22-/m1/s1

AuxInfo 1/1/N:1,2,3,8,4,5,6,7,16,17,18,19,9,10,20,12,11,13,14,21,15,22,23,24,25/E:(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:48cCCCCCCCCCCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;;;d3s9;s4d5;d9s10s12;s6d7;d8s11;;;s16;s17;;s16s17;s14s20s21;d10s15;s18s19s20;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s25;s24;/rC:;0,1.0089,0;.8707,-.4993,0;5.2111,-.0145,0;4.3352,-1.5121,0;6.0788,-.522,0;5.2029,-2.0196,0;.8707,1.5185,0;2.6039,-.5053,0;3.4848,1.0014,0;1.7371,0,0;4.3437,-.5122,0;3.4805,-.0073,0;6.0791,-1.5271,0;1.7414,1.0089,0;7.9627,-2.6802,0;9.4378,-3.976,0;7.0343,-3.7327,0;8.5309,-5.0467,0;6.6828,-3.4812,0;8.9626,-2.6634,0;7.5897,-2.4106,0;2.6125,1.5125,0;7.1487,-4.8048,0;8.199,-.7701,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;5.2132,.4855,0;3.9004,-1.7591,0;6.5125,-.2731,0;5.1986,-2.5196,0;.8707,2.0185,0;2.6011,-1.0053,0;3.9191,1.2491,0;7.5184,-2.4509,0;8.0766,-2.1933,0;9.8715,-3.7272,0;9.7578,-4.3602,0;6.5652,-3.9058,0;6.7517,-3.3202,0;8.9633,-5.2978,0;8.3596,-5.5164,0;6.2477,-3.7275,0;6.364,-3.0961,0;9.2858,-2.2819,0;8.692,-.6865,0;6.8256,-5.1863,0;

Duplicates CHEMBL100180_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100180_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100180_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100180_s0_p7.sdf

Formula	C₂₂H₂₃N₂O
MW	331.44
InChIKey	VQXSFCKXYIQZNX-UEFURYHZNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	48
Number_Heavy_Atoms	25
Number_Rings	5
Number_Bonds	52
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.41
logP	3.9671
PSA	37.56
MR	105.578
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	177.56877
PM7_Total_Energy_ev	-3673.3098
PM7_Electronic_Energy_ev	-29840.68717
PM7_Dipole_Debye	20.55938
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.931
PM7_LUMO_Energy_ev	-3.563
PM7_COSMO_Area_square_ang	351.06
PM7_COSMO_Volue_cubic_ang	406.77
PM7_Electron_Affinity_ev	3.563
PM7_Ionization_Energy_ev	10.931
PM7_Energy_Gap_ev	7.368
PM7_Global_Hardness_ev	3.684
PM7_Global_Softness_ev	0.2714440825190011
PM7_Chemical_Potential_ev	-7.247
PM7_Electronigativity_ev	7.247
PM7_Back_Donation_Energy_ev	-0.921
PM7_Electrophilicity_ev	7.1279871064060805
OPENEYE_Name	(3~{S})-3-[4-(3-quinolyl)phenyl]quinuclidin-1-ium-3-ol
SMILES	c1ccc2c(c1)cc(cn2)c3ccc(cc3)C4(C[NH+]5CCC4CC5)O
Canonical_SMILES	O[C@]1(C[N@@H+]2CC[C@H]1CC2)c1ccc(cc1)c1cnc2c(c1)cccc2
InChI	1/C22H22N2O/c25-22(15-24-11-9-20(22)10-12-24)19-7-5-16(6-8-19)18-13-17-3-1-2-4-21(17)23-14-18/h1-8,13-14,20,25H,9-12,15H2/p+1/fC22H23N2O/h24H/q+1
InChI_3D	1S/C22H22N2O/c25-22(15-24-11-9-20(22)10-12-24)19-7-5-16(6-8-19)18-13-17-3-1-2-4-21(17)23-14-18/h1-8,13-14,20,25H,9-12,15H2/p+1/t22-/m1/s1
AuxInfo	1/1/N:1,2,3,8,4,5,6,7,16,17,18,19,9,10,20,12,11,13,14,21,15,22,23,24,25/E:(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:48cCCCCCCCCCCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;;;d3s9;s4d5;d9s10s12;s6d7;d8s11;;;s16;s17;;s16s17;s14s20s21;d10s15;s18s19s20;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s25;s24;/rC:;0,1.0089,0;.8707,-.4993,0;5.2111,-.0145,0;4.3352,-1.5121,0;6.0788,-.522,0;5.2029,-2.0196,0;.8707,1.5185,0;2.6039,-.5053,0;3.4848,1.0014,0;1.7371,0,0;4.3437,-.5122,0;3.4805,-.0073,0;6.0791,-1.5271,0;1.7414,1.0089,0;7.9627,-2.6802,0;9.4378,-3.976,0;7.0343,-3.7327,0;8.5309,-5.0467,0;6.6828,-3.4812,0;8.9626,-2.6634,0;7.5897,-2.4106,0;2.6125,1.5125,0;7.1487,-4.8048,0;8.199,-.7701,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;5.2132,.4855,0;3.9004,-1.7591,0;6.5125,-.2731,0;5.1986,-2.5196,0;.8707,2.0185,0;2.6011,-1.0053,0;3.9191,1.2491,0;7.5184,-2.4509,0;8.0766,-2.1933,0;9.8715,-3.7272,0;9.7578,-4.3602,0;6.5652,-3.9058,0;6.7517,-3.3202,0;8.9633,-5.2978,0;8.3596,-5.5164,0;6.2477,-3.7275,0;6.364,-3.0961,0;9.2858,-2.2819,0;8.692,-.6865,0;6.8256,-5.1863,0;
Duplicates	CHEMBL100180_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100180_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100180_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100180_s0_p7.sdf