CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00496_p0 (526)

Formula C₂₈H₃₀N₂O₂

MW 426.56

InChIKey HXGBXQDTNZMWGS-XIPNIRHDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 66

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

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 4.2

logP 4.5957

PSA 55.56

MR 130.862

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 0.66273

PM7_Total_Energy_ev -4806.12423

PM7_Electronic_Energy_ev -44633.78409

PM7_Dipole_Debye 4.24728

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.601

PM7_LUMO_Energy_ev -0.177

PM7_COSMO_Area_square_ang 441.44

PM7_COSMO_Volue_cubic_ang 532.28

PM7_Electron_Affinity_ev 0.177

PM7_Ionization_Energy_ev 8.601

PM7_Energy_Gap_ev 8.424

PM7_Global_Hardness_ev 4.212

PM7_Global_Softness_ev 0.23741690408357075

PM7_Chemical_Potential_ev -4.389

PM7_Electronigativity_ev 4.389

PM7_Back_Donation_Energy_ev -1.053

PM7_Electrophilicity_ev 2.286719017094017

OPENEYE_Name 2-[(1~{R},3~{S})-1-[2-(2,3-dihydrobenzofuran-5-yl)ethyl]pyrrolidin-3-yl]-2,2-diphenyl-acetamide

SMILES c1ccc(cc1)C(c2ccccc2)(C(=O)N)C3CCN(C3)CCc4ccc5c(c4)CCO5

Canonical_SMILES NC(=O)C(c1ccccc1)(c1ccccc1)[C@@H]1CCN(C1)CCc1ccc2c(c1)CCO2

InChI 1/C28H30N2O2/c29-27(31)28(23-7-3-1-4-8-23,24-9-5-2-6-10-24)25-14-17-30(20-25)16-13-21-11-12-26-22(19-21)15-18-32-26/h1-12,19,25H,13-18,20H2,(H2,29,31)/f/h29H2

InChI_3D 1S/C28H30N2O2/c29-27(31)28(23-7-3-1-4-8-23,24-9-5-2-6-10-24)25-14-17-30(20-25)16-13-21-11-12-26-22(19-21)15-18-32-26/h1-12,19,25H,13-18,20H2,(H2,29,31)/t25-/m1/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,26,21,20,27,22,24,13,23,17,14,15,16,25,18,19,28,30,29,31,32/E:(1,2)(3,4,5,6)(7,8,9,10)(23,24)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;d11;;s13;d7s8;d9s10;s11d13;s12d14;;s14;;s21;;s20;s21s23;s17;s26;s15s16s19s25;s22s23s27;s19;d19;s18s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s26;s27;s27;s30;s30;/rC:6.3896,-1.1543,0;1.9249,-4.0436,0;5.7214,-1.8984,0;6.0849,-.2019,0;1.1809,-3.3754,0;2.8774,-3.7388,0;4.7385,-1.6878,0;5.102,.0087,0;1.3915,-2.3925,0;3.088,-2.7559,0;-.3749,5.0454,0;-.3809,6.0511,0;1.3613,5.0455,0;1.3651,6.0455,0;4.4238,-.7332,0;2.3461,-2.0778,0;.4962,4.5426,0;.493,6.5489,0;2.9222,.6112,0;2.1136,6.7194,0;;-.3065,.9518,0;1.3133,.9518,0;1.7039,7.6394,0;1.0015,0,0;.4977,3.5426,0;.4993,2.5426,0;2.7127,-.3666,0;.5008,1.5426,0;3.8737,.9187,0;2.1801,1.2815,0;.7024,7.534,0;6.8785,-1.2591,0;1.8202,-4.5325,0;5.8759,-2.3739,0;6.4206,.1687,0;.7053,-3.5298,0;3.2479,-4.0745,0;4.4045,-2.0598,0;4.9497,.4849,0;1.0194,-2.0584,0;3.5642,-2.6036,0;-.8071,4.7941,0;-.8139,6.3011,0;1.7942,4.7953,0;2.5466,6.9694,0;2.4075,6.3149,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;1.5998,8.1285,0;2.1794,7.794,0;.9488,-.4972,0;.9977,3.5434,0;-.0023,3.5418,0;.9993,2.5434,0;-.0007,2.5418,0;4.2447,.5835,0;3.9785,1.4076,0;

Duplicates DB00496_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00496_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00496_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00496_p0.sdf

Formula	C₂₈H₃₀N₂O₂
MW	426.56
InChIKey	HXGBXQDTNZMWGS-XIPNIRHDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	66
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
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	4.2
logP	4.5957
PSA	55.56
MR	130.862
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	0.66273
PM7_Total_Energy_ev	-4806.12423
PM7_Electronic_Energy_ev	-44633.78409
PM7_Dipole_Debye	4.24728
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.601
PM7_LUMO_Energy_ev	-0.177
PM7_COSMO_Area_square_ang	441.44
PM7_COSMO_Volue_cubic_ang	532.28
PM7_Electron_Affinity_ev	0.177
PM7_Ionization_Energy_ev	8.601
PM7_Energy_Gap_ev	8.424
PM7_Global_Hardness_ev	4.212
PM7_Global_Softness_ev	0.23741690408357075
PM7_Chemical_Potential_ev	-4.389
PM7_Electronigativity_ev	4.389
PM7_Back_Donation_Energy_ev	-1.053
PM7_Electrophilicity_ev	2.286719017094017
OPENEYE_Name	2-[(1~{R},3~{S})-1-[2-(2,3-dihydrobenzofuran-5-yl)ethyl]pyrrolidin-3-yl]-2,2-diphenyl-acetamide
SMILES	c1ccc(cc1)C(c2ccccc2)(C(=O)N)C3CCN(C3)CCc4ccc5c(c4)CCO5
Canonical_SMILES	NC(=O)C(c1ccccc1)(c1ccccc1)[C@@H]1CCN(C1)CCc1ccc2c(c1)CCO2
InChI	1/C28H30N2O2/c29-27(31)28(23-7-3-1-4-8-23,24-9-5-2-6-10-24)25-14-17-30(20-25)16-13-21-11-12-26-22(19-21)15-18-32-26/h1-12,19,25H,13-18,20H2,(H2,29,31)/f/h29H2
InChI_3D	1S/C28H30N2O2/c29-27(31)28(23-7-3-1-4-8-23,24-9-5-2-6-10-24)25-14-17-30(20-25)16-13-21-11-12-26-22(19-21)15-18-32-26/h1-12,19,25H,13-18,20H2,(H2,29,31)/t25-/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,26,21,20,27,22,24,13,23,17,14,15,16,25,18,19,28,30,29,31,32/E:(1,2)(3,4,5,6)(7,8,9,10)(23,24)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;d11;;s13;d7s8;d9s10;s11d13;s12d14;;s14;;s21;;s20;s21s23;s17;s26;s15s16s19s25;s22s23s27;s19;d19;s18s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s26;s27;s27;s30;s30;/rC:6.3896,-1.1543,0;1.9249,-4.0436,0;5.7214,-1.8984,0;6.0849,-.2019,0;1.1809,-3.3754,0;2.8774,-3.7388,0;4.7385,-1.6878,0;5.102,.0087,0;1.3915,-2.3925,0;3.088,-2.7559,0;-.3749,5.0454,0;-.3809,6.0511,0;1.3613,5.0455,0;1.3651,6.0455,0;4.4238,-.7332,0;2.3461,-2.0778,0;.4962,4.5426,0;.493,6.5489,0;2.9222,.6112,0;2.1136,6.7194,0;;-.3065,.9518,0;1.3133,.9518,0;1.7039,7.6394,0;1.0015,0,0;.4977,3.5426,0;.4993,2.5426,0;2.7127,-.3666,0;.5008,1.5426,0;3.8737,.9187,0;2.1801,1.2815,0;.7024,7.534,0;6.8785,-1.2591,0;1.8202,-4.5325,0;5.8759,-2.3739,0;6.4206,.1687,0;.7053,-3.5298,0;3.2479,-4.0745,0;4.4045,-2.0598,0;4.9497,.4849,0;1.0194,-2.0584,0;3.5642,-2.6036,0;-.8071,4.7941,0;-.8139,6.3011,0;1.7942,4.7953,0;2.5466,6.9694,0;2.4075,6.3149,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;1.5998,8.1285,0;2.1794,7.794,0;.9488,-.4972,0;.9977,3.5434,0;-.0023,3.5418,0;.9993,2.5434,0;-.0007,2.5418,0;4.2447,.5835,0;3.9785,1.4076,0;
Duplicates	DB00496_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00496_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00496_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00496_p0.sdf