CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00496_p7 (527)

Formula C₂₈H₃₁N₂O₂

MW 427.57

InChIKey HXGBXQDTNZMWGS-IKZTYVCXNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 63

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 67

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.2

logP 4.8099

PSA 56.76

MR 131.825

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 129.28

PM7_Total_Energy_ev -4813.86398

PM7_Electronic_Energy_ev -45234.63224

PM7_Dipole_Debye 6.54172

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.149

PM7_LUMO_Energy_ev -3.053

PM7_COSMO_Area_square_ang 442

PM7_COSMO_Volue_cubic_ang 535.7

PM7_Electron_Affinity_ev 3.053

PM7_Ionization_Energy_ev 11.149

PM7_Energy_Gap_ev 8.096

PM7_Global_Hardness_ev 4.048

PM7_Global_Softness_ev 0.24703557312252963

PM7_Chemical_Potential_ev -7.101

PM7_Electronigativity_ev 7.101

PM7_Back_Donation_Energy_ev -1.012

PM7_Electrophilicity_ev 6.228285696640317

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

SMILES c1ccc(cc1)C(c2ccccc2)(C(=O)N)C3CC[NH+](C3)CCc4ccc5c(c4)CCO5

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

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)/p+1/fC28H31N2O2/h30H,29H2/q+1

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)/p+1/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:63cCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s29;/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;-2.9981,4.1141,0;-3.676,4.857,0;-1.7087,5.2767,0;-2.3755,6.022,0;4.4238,-.7332,0;2.3461,-2.0778,0;-2.0145,4.3239,0;-3.3603,5.8119,0;2.9222,.6112,0;-2.2708,7.0237,0;;-.3065,.9518,0;1.3133,.9518,0;-3.1912,7.4327,0;1.0015,0,0;-1.3437,3.5823,0;-.673,2.8406,0;2.7127,-.3666,0;.5008,1.5426,0;3.8737,.9187,0;2.1801,1.2815,0;-3.8644,6.6837,0;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;-3.1509,3.638,0;-4.165,4.7527,0;-1.2197,5.3808,0;-2.1166,7.4993,0;-1.7817,6.92,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;-3.5959,7.7262,0;-2.9415,7.8659,0;.9488,-.4972,0;-.9729,3.9176,0;-1.7146,3.2469,0;-.3021,3.1759,0;-1.0438,2.5052,0;4.2447,.5835,0;3.9785,1.4076,0;.835,1.9145,0;

Duplicates DB00496_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00496_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00496_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00496_p7.sdf

Formula	C₂₈H₃₁N₂O₂
MW	427.57
InChIKey	HXGBXQDTNZMWGS-IKZTYVCXNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	63
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	67
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.2
logP	4.8099
PSA	56.76
MR	131.825
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	129.28
PM7_Total_Energy_ev	-4813.86398
PM7_Electronic_Energy_ev	-45234.63224
PM7_Dipole_Debye	6.54172
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.149
PM7_LUMO_Energy_ev	-3.053
PM7_COSMO_Area_square_ang	442
PM7_COSMO_Volue_cubic_ang	535.7
PM7_Electron_Affinity_ev	3.053
PM7_Ionization_Energy_ev	11.149
PM7_Energy_Gap_ev	8.096
PM7_Global_Hardness_ev	4.048
PM7_Global_Softness_ev	0.24703557312252963
PM7_Chemical_Potential_ev	-7.101
PM7_Electronigativity_ev	7.101
PM7_Back_Donation_Energy_ev	-1.012
PM7_Electrophilicity_ev	6.228285696640317
OPENEYE_Name	2-[(1~{R},3~{S})-1-[2-(2,3-dihydrobenzofuran-5-yl)ethyl]pyrrolidin-1-ium-3-yl]-2,2-diphenyl-acetamide
SMILES	c1ccc(cc1)C(c2ccccc2)(C(=O)N)C3CC[NH+](C3)CCc4ccc5c(c4)CCO5
Canonical_SMILES	NC(=O)C([C@@H]1CC[N@@H+](C1)CCc1ccc2c(c1)CCO2)(c1ccccc1)c1ccccc1
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)/p+1/fC28H31N2O2/h30H,29H2/q+1
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)/p+1/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:63cCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s29;/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;-2.9981,4.1141,0;-3.676,4.857,0;-1.7087,5.2767,0;-2.3755,6.022,0;4.4238,-.7332,0;2.3461,-2.0778,0;-2.0145,4.3239,0;-3.3603,5.8119,0;2.9222,.6112,0;-2.2708,7.0237,0;;-.3065,.9518,0;1.3133,.9518,0;-3.1912,7.4327,0;1.0015,0,0;-1.3437,3.5823,0;-.673,2.8406,0;2.7127,-.3666,0;.5008,1.5426,0;3.8737,.9187,0;2.1801,1.2815,0;-3.8644,6.6837,0;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;-3.1509,3.638,0;-4.165,4.7527,0;-1.2197,5.3808,0;-2.1166,7.4993,0;-1.7817,6.92,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;-3.5959,7.7262,0;-2.9415,7.8659,0;.9488,-.4972,0;-.9729,3.9176,0;-1.7146,3.2469,0;-.3021,3.1759,0;-1.0438,2.5052,0;4.2447,.5835,0;3.9785,1.4076,0;.835,1.9145,0;
Duplicates	DB00496_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00496_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00496_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00496_p7.sdf