CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06849_p0 (6164)

Formula C₂₂H₂₄N₂O₂

MW 348.44

InChIKey RQWYWHUKHYFIPB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.09

logP 3.7495

PSA 55.56

MR 106.693

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -13.40956

PM7_Total_Energy_ev -3988.43308

PM7_Electronic_Energy_ev -32076.07455

PM7_Dipole_Debye 3.53535

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.029

PM7_LUMO_Energy_ev -0.57

PM7_COSMO_Area_square_ang 381.75

PM7_COSMO_Volue_cubic_ang 433.73

PM7_Electron_Affinity_ev 0.57

PM7_Ionization_Energy_ev 9.029

PM7_Energy_Gap_ev 8.459

PM7_Global_Hardness_ev 4.2295

PM7_Global_Softness_ev 0.23643456673365645

PM7_Chemical_Potential_ev -4.7995

PM7_Electronigativity_ev 4.7995

PM7_Back_Donation_Energy_ev -1.057375

PM7_Electrophilicity_ev 2.7231587953658827

OPENEYE_Name (~{E})-1-[5-(aminomethyl)spiro[2~{H}-benzofuran-3,4'-piperidine]-1'-yl]-3-phenyl-prop-2-en-1-one

SMILES c1ccc(cc1)C=CC(=O)N2CCC3(c4cc(ccc4OC3)CN)CC2

Canonical_SMILES NCc1ccc2c(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

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/b9-7+

AuxInfo 1/0/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)/rA:50nCCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;6.7719,2.4386,0;5.9483,2.171,0;

Duplicates DB06849_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06849_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06849_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06849_p0.sdf

Formula	C₂₂H₂₄N₂O₂
MW	348.44
InChIKey	RQWYWHUKHYFIPB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.09
logP	3.7495
PSA	55.56
MR	106.693
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-13.40956
PM7_Total_Energy_ev	-3988.43308
PM7_Electronic_Energy_ev	-32076.07455
PM7_Dipole_Debye	3.53535
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.029
PM7_LUMO_Energy_ev	-0.57
PM7_COSMO_Area_square_ang	381.75
PM7_COSMO_Volue_cubic_ang	433.73
PM7_Electron_Affinity_ev	0.57
PM7_Ionization_Energy_ev	9.029
PM7_Energy_Gap_ev	8.459
PM7_Global_Hardness_ev	4.2295
PM7_Global_Softness_ev	0.23643456673365645
PM7_Chemical_Potential_ev	-4.7995
PM7_Electronigativity_ev	4.7995
PM7_Back_Donation_Energy_ev	-1.057375
PM7_Electrophilicity_ev	2.7231587953658827
OPENEYE_Name	(~{E})-1-[5-(aminomethyl)spiro[2~{H}-benzofuran-3,4'-piperidine]-1'-yl]-3-phenyl-prop-2-en-1-one
SMILES	c1ccc(cc1)C=CC(=O)N2CCC3(c4cc(ccc4OC3)CN)CC2
Canonical_SMILES	NCc1ccc2c(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
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/b9-7+
AuxInfo	1/0/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)/rA:50nCCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;6.7719,2.4386,0;5.9483,2.171,0;
Duplicates	DB06849_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06849_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06849_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06849_p0.sdf