CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06849_p7 (6165)

Formula C₂₂H₂₅N₂O₂

MW 349.45

InChIKey RQWYWHUKHYFIPB-YCDZQBSPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 51

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.09

logP 2.3324

PSA 57.18

MR 107.951

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 132.97847

PM7_Total_Energy_ev -3995.40031

PM7_Electronic_Energy_ev -32636.65122

PM7_Dipole_Debye 23.56443

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.092

PM7_LUMO_Energy_ev -4.007

PM7_COSMO_Area_square_ang 382.79

PM7_COSMO_Volue_cubic_ang 436.71

PM7_Electron_Affinity_ev 4.007

PM7_Ionization_Energy_ev 11.092

PM7_Energy_Gap_ev 7.085

PM7_Global_Hardness_ev 3.5425

PM7_Global_Softness_ev 0.2822865208186309

PM7_Chemical_Potential_ev -7.5495

PM7_Electronigativity_ev 7.5495

PM7_Back_Donation_Energy_ev -0.885625

PM7_Electrophilicity_ev 8.04445310515173

OPENEYE_Name [1'-[(~{E})-3-phenylprop-2-enoyl]spiro[2~{H}-benzofuran-3,4'-piperidine]-5-yl]methylammonium

SMILES c1ccc(cc1)C=CC(=O)N2CCC3(c4cc(ccc4OC3)C[NH3+])CC2

Canonical_SMILES [NH3+]Cc1ccc2c(c1)[C@@]1(CCN(CC1)C(=O)/C=C/c1ccccc1)CO2

InChI 1/C22H24N2O2/c23-15-18-6-8-20-19(14-18)22(16-26-20)10-12-24(13-11-22)21(25)9-7-17-4-2-1-3-5-17/h1-9,14H,10-13,15-16,23H2/p+1/fC22H25N2O2/h23H/q+1

InChI_3D 1S/C22H24N2O2/c23-15-18-6-8-20-19(14-18)22(16-26-20)10-12-24(13-11-22)21(25)9-7-17-4-2-1-3-5-17/h1-9,14H,10-13,15-16,23H2/p+1/b9-7+

AuxInfo 1/1/N:1,2,3,4,5,6,13,7,14,16,17,18,19,8,22,20,9,11,10,12,15,21,24,23,25,26/E:(2,3)(4,5)(10,11)(12,13)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCCCCNN+OOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s8;s6d8;s7d10;s9;w13;s14;;;s16;s17;;s10s16s17s20;s11;s15s18s19;s22;d15;s12s20;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s22;s22;s24;s24;s24;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;6.3339,5.1878,0;6.0249,6.1389,0;4.6867,4.6526,0;0,2.0104,0;4.3776,5.6037,0;5.6648,4.4447,0;5.0468,6.3468,0;0,3.0104,0;.866,3.5104,0;.866,4.5104,0;2.5981,6.5104,0;3.4641,5.0104,0;1.732,6.0104,0;2.5981,4.5104,0;3.5686,7.0049,0;3.4641,6.0104,0;5.9738,3.4936,0;1.732,5.0104,0;6.2828,2.5426,0;0,5.0104,0;4.5468,7.2128,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;6.823,5.0839,0;6.3595,6.5105,0;4.3521,4.281,0;-.433,3.2604,0;1.299,3.2604,0;2.2767,6.8934,0;2.9195,6.8934,0;3.9565,5.0972,0;3.6351,4.5406,0;1.2396,5.9236,0;1.561,6.4802,0;2.9195,4.1274,0;2.2767,4.1274,0;3.0686,7.0049,0;3.5164,7.5022,0;6.4494,3.6482,0;5.4983,3.3391,0;6.7584,2.6971,0;5.8073,2.3881,0;6.4374,2.0671,0;

Duplicates DB06849_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06849_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06849_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06849_p7.sdf

Formula	C₂₂H₂₅N₂O₂
MW	349.45
InChIKey	RQWYWHUKHYFIPB-YCDZQBSPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	51
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.09
logP	2.3324
PSA	57.18
MR	107.951
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	132.97847
PM7_Total_Energy_ev	-3995.40031
PM7_Electronic_Energy_ev	-32636.65122
PM7_Dipole_Debye	23.56443
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.092
PM7_LUMO_Energy_ev	-4.007
PM7_COSMO_Area_square_ang	382.79
PM7_COSMO_Volue_cubic_ang	436.71
PM7_Electron_Affinity_ev	4.007
PM7_Ionization_Energy_ev	11.092
PM7_Energy_Gap_ev	7.085
PM7_Global_Hardness_ev	3.5425
PM7_Global_Softness_ev	0.2822865208186309
PM7_Chemical_Potential_ev	-7.5495
PM7_Electronigativity_ev	7.5495
PM7_Back_Donation_Energy_ev	-0.885625
PM7_Electrophilicity_ev	8.04445310515173
OPENEYE_Name	[1'-[(~{E})-3-phenylprop-2-enoyl]spiro[2~{H}-benzofuran-3,4'-piperidine]-5-yl]methylammonium
SMILES	c1ccc(cc1)C=CC(=O)N2CCC3(c4cc(ccc4OC3)C[NH3+])CC2
Canonical_SMILES	[NH3+]Cc1ccc2c(c1)[C@@]1(CCN(CC1)C(=O)/C=C/c1ccccc1)CO2
InChI	1/C22H24N2O2/c23-15-18-6-8-20-19(14-18)22(16-26-20)10-12-24(13-11-22)21(25)9-7-17-4-2-1-3-5-17/h1-9,14H,10-13,15-16,23H2/p+1/fC22H25N2O2/h23H/q+1
InChI_3D	1S/C22H24N2O2/c23-15-18-6-8-20-19(14-18)22(16-26-20)10-12-24(13-11-22)21(25)9-7-17-4-2-1-3-5-17/h1-9,14H,10-13,15-16,23H2/p+1/b9-7+
AuxInfo	1/1/N:1,2,3,4,5,6,13,7,14,16,17,18,19,8,22,20,9,11,10,12,15,21,24,23,25,26/E:(2,3)(4,5)(10,11)(12,13)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCCCCNN+OOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s8;s6d8;s7d10;s9;w13;s14;;;s16;s17;;s10s16s17s20;s11;s15s18s19;s22;d15;s12s20;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s22;s22;s24;s24;s24;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;6.3339,5.1878,0;6.0249,6.1389,0;4.6867,4.6526,0;0,2.0104,0;4.3776,5.6037,0;5.6648,4.4447,0;5.0468,6.3468,0;0,3.0104,0;.866,3.5104,0;.866,4.5104,0;2.5981,6.5104,0;3.4641,5.0104,0;1.732,6.0104,0;2.5981,4.5104,0;3.5686,7.0049,0;3.4641,6.0104,0;5.9738,3.4936,0;1.732,5.0104,0;6.2828,2.5426,0;0,5.0104,0;4.5468,7.2128,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;6.823,5.0839,0;6.3595,6.5105,0;4.3521,4.281,0;-.433,3.2604,0;1.299,3.2604,0;2.2767,6.8934,0;2.9195,6.8934,0;3.9565,5.0972,0;3.6351,4.5406,0;1.2396,5.9236,0;1.561,6.4802,0;2.9195,4.1274,0;2.2767,4.1274,0;3.0686,7.0049,0;3.5164,7.5022,0;6.4494,3.6482,0;5.4983,3.3391,0;6.7584,2.6971,0;5.8073,2.3881,0;6.4374,2.0671,0;
Duplicates	DB06849_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06849_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06849_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06849_p7.sdf