CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182513_p0 (97588)

Formula C₂₀H₂₂N₂O₂

MW 322.41

InChIKey SRFCUPVBYYAMIL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.81

logP 3.2604

PSA 42.43

MR 98.9945

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 3.53232

PM7_Total_Energy_ev -3714.84915

PM7_Electronic_Energy_ev -29767.92682

PM7_Dipole_Debye 2.93031

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.814

PM7_LUMO_Energy_ev -1.198

PM7_COSMO_Area_square_ang 337.21

PM7_COSMO_Volue_cubic_ang 395.06

PM7_Electron_Affinity_ev 1.198

PM7_Ionization_Energy_ev 8.814

PM7_Energy_Gap_ev 7.616

PM7_Global_Hardness_ev 3.808

PM7_Global_Softness_ev 0.26260504201680673

PM7_Chemical_Potential_ev -5.006

PM7_Electronigativity_ev 5.006

PM7_Back_Donation_Energy_ev -0.952

PM7_Electrophilicity_ev 3.2904459033613445

OPENEYE_Name (6-methoxy-4-quinolyl)-[(1~{R},2~{R},4~{R},5~{R})-5-vinylquinuclidin-2-yl]methanone

SMILES c1cc(cc2c1nccc2C(=O)C3CC4CCN3CC4C=C)OC

Canonical_SMILES C=C[C@H]1CN2CC[C@@H]1C[C@@H]2C(=O)c1ccnc2c1cc(OC)cc2

InChI 1/C20H22N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19H,1,7,9-10,12H2,2H3

InChI_3D 1S/C20H22N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19H,1,7,9-10,12H2,2H3/t13-,14+,19+/m0/s1

AuxInfo 1/0/N:10,20,11,2,1,3,13,5,15,14,4,16,17,19,9,7,6,8,18,12,21,22,23,24/rA:46cCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s3d6;s1s6;s2d4;;d10;s7;;;s13;;s11s16;s12s14;s13s14s17;;s5d8;s15s16s18;d12;s9s20;s1;s2;s3;s4;s5;s10;s10;s11;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s20;s20;/rC:.8707,1.5185,0;0,1.0089,0;3.4805,-.0073,0;.8707,-.4993,0;3.4848,1.0014,0;1.7371,0,0;2.6039,-.5053,0;1.7414,1.0089,0;;6.542,-6.9154,0;6.5506,-5.9154,0;2.5983,-1.5053,0;4.6703,-4.7568,0;3.199,-3.4567,0;5.6018,-3.7071,0;5.9525,-3.9595,0;5.0425,-5.0275,0;4.109,-2.3887,0;3.6703,-4.7707,0;-1.732,-.0025,0;2.6125,1.5125,0;5.4904,-2.6346,0;1.7295,-2.0004,0;-.8653,-.5013,0;.8707,2.0185,0;-.4338,1.2576,0;3.9121,-.2597,0;.8712,-.9993,0;3.9191,1.2491,0;6.9729,-7.169,0;6.1069,-7.1617,0;6.9857,-5.6691,0;5.1139,-4.9874,0;4.555,-5.2434,0;2.7646,-3.7043,0;2.8801,-3.0716,0;6.0714,-3.5353,0;5.8832,-4.1203,0;6.3884,-3.7145,0;6.2702,-4.3456,0;4.8671,-5.4957,0;4.2817,-1.9195,0;3.346,-5.1513,0;-1.9814,-.4359,0;-2.1654,.2468,0;-1.4827,.4308,0;

Duplicates ChEBI182513_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182513_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182513_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182513_p0.sdf

Formula	C₂₀H₂₂N₂O₂
MW	322.41
InChIKey	SRFCUPVBYYAMIL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.81
logP	3.2604
PSA	42.43
MR	98.9945
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	3.53232
PM7_Total_Energy_ev	-3714.84915
PM7_Electronic_Energy_ev	-29767.92682
PM7_Dipole_Debye	2.93031
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.814
PM7_LUMO_Energy_ev	-1.198
PM7_COSMO_Area_square_ang	337.21
PM7_COSMO_Volue_cubic_ang	395.06
PM7_Electron_Affinity_ev	1.198
PM7_Ionization_Energy_ev	8.814
PM7_Energy_Gap_ev	7.616
PM7_Global_Hardness_ev	3.808
PM7_Global_Softness_ev	0.26260504201680673
PM7_Chemical_Potential_ev	-5.006
PM7_Electronigativity_ev	5.006
PM7_Back_Donation_Energy_ev	-0.952
PM7_Electrophilicity_ev	3.2904459033613445
OPENEYE_Name	(6-methoxy-4-quinolyl)-[(1~{R},2~{R},4~{R},5~{R})-5-vinylquinuclidin-2-yl]methanone
SMILES	c1cc(cc2c1nccc2C(=O)C3CC4CCN3CC4C=C)OC
Canonical_SMILES	C=C[C@H]1CN2CC[C@@H]1C[C@@H]2C(=O)c1ccnc2c1cc(OC)cc2
InChI	1/C20H22N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19H,1,7,9-10,12H2,2H3
InChI_3D	1S/C20H22N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19H,1,7,9-10,12H2,2H3/t13-,14+,19+/m0/s1
AuxInfo	1/0/N:10,20,11,2,1,3,13,5,15,14,4,16,17,19,9,7,6,8,18,12,21,22,23,24/rA:46cCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s3d6;s1s6;s2d4;;d10;s7;;;s13;;s11s16;s12s14;s13s14s17;;s5d8;s15s16s18;d12;s9s20;s1;s2;s3;s4;s5;s10;s10;s11;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s20;s20;/rC:.8707,1.5185,0;0,1.0089,0;3.4805,-.0073,0;.8707,-.4993,0;3.4848,1.0014,0;1.7371,0,0;2.6039,-.5053,0;1.7414,1.0089,0;;6.542,-6.9154,0;6.5506,-5.9154,0;2.5983,-1.5053,0;4.6703,-4.7568,0;3.199,-3.4567,0;5.6018,-3.7071,0;5.9525,-3.9595,0;5.0425,-5.0275,0;4.109,-2.3887,0;3.6703,-4.7707,0;-1.732,-.0025,0;2.6125,1.5125,0;5.4904,-2.6346,0;1.7295,-2.0004,0;-.8653,-.5013,0;.8707,2.0185,0;-.4338,1.2576,0;3.9121,-.2597,0;.8712,-.9993,0;3.9191,1.2491,0;6.9729,-7.169,0;6.1069,-7.1617,0;6.9857,-5.6691,0;5.1139,-4.9874,0;4.555,-5.2434,0;2.7646,-3.7043,0;2.8801,-3.0716,0;6.0714,-3.5353,0;5.8832,-4.1203,0;6.3884,-3.7145,0;6.2702,-4.3456,0;4.8671,-5.4957,0;4.2817,-1.9195,0;3.346,-5.1513,0;-1.9814,-.4359,0;-2.1654,.2468,0;-1.4827,.4308,0;
Duplicates	ChEBI182513_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182513_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182513_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182513_p0.sdf