CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100180_s0_p0 (198)

Formula C₂₂H₂₂N₂O

MW 330.43

InChIKey VQXSFCKXYIQZNX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 25

Number_Rings 5

Number_Bonds 51

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.41

logP 3.7529

PSA 36.36

MR 104.615

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 35.10581

PM7_Total_Energy_ev -3666.16751

PM7_Electronic_Energy_ev -29470.61752

PM7_Dipole_Debye 2.49251

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.98

PM7_LUMO_Energy_ev -1.206

PM7_COSMO_Area_square_ang 348.84

PM7_COSMO_Volue_cubic_ang 403.7

PM7_Electron_Affinity_ev 1.206

PM7_Ionization_Energy_ev 8.98

PM7_Energy_Gap_ev 7.774

PM7_Global_Hardness_ev 3.887

PM7_Global_Softness_ev 0.2572678157962439

PM7_Chemical_Potential_ev -5.093

PM7_Electronigativity_ev 5.093

PM7_Back_Donation_Energy_ev -0.97175

PM7_Electrophilicity_ev 3.3365897864677128

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

SMILES c1ccc2c(c1)cc(cn2)c3ccc(cc3)C4(CN5CCC4CC5)O

Canonical_SMILES O[C@]1(CN2CC[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

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/t22-/m1/s1

AuxInfo 1/0/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)/rA:47cCCCCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHH/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;/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;

Duplicates CHEMBL100180_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100180_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100180_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100180_s0_p0.sdf

Formula	C₂₂H₂₂N₂O
MW	330.43
InChIKey	VQXSFCKXYIQZNX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	25
Number_Rings	5
Number_Bonds	51
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.41
logP	3.7529
PSA	36.36
MR	104.615
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	35.10581
PM7_Total_Energy_ev	-3666.16751
PM7_Electronic_Energy_ev	-29470.61752
PM7_Dipole_Debye	2.49251
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.98
PM7_LUMO_Energy_ev	-1.206
PM7_COSMO_Area_square_ang	348.84
PM7_COSMO_Volue_cubic_ang	403.7
PM7_Electron_Affinity_ev	1.206
PM7_Ionization_Energy_ev	8.98
PM7_Energy_Gap_ev	7.774
PM7_Global_Hardness_ev	3.887
PM7_Global_Softness_ev	0.2572678157962439
PM7_Chemical_Potential_ev	-5.093
PM7_Electronigativity_ev	5.093
PM7_Back_Donation_Energy_ev	-0.97175
PM7_Electrophilicity_ev	3.3365897864677128
OPENEYE_Name	(3~{S})-3-[4-(3-quinolyl)phenyl]quinuclidin-3-ol
SMILES	c1ccc2c(c1)cc(cn2)c3ccc(cc3)C4(CN5CCC4CC5)O
Canonical_SMILES	O[C@]1(CN2CC[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
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/t22-/m1/s1
AuxInfo	1/0/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)/rA:47cCCCCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHH/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;/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;
Duplicates	CHEMBL100180_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100180_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100180_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100180_s0_p0.sdf