CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16967_p0 (13250)

Formula C₂₄H₃₂N₂O₃

MW 396.53

InChIKey JMBYBVLCYODBJQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 29

Number_Rings 5

Number_Bonds 65

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 5

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.68

logP 3.9377

PSA 45.92

MR 117.973

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -79.23084

PM7_Total_Energy_ev -4637.39636

PM7_Electronic_Energy_ev -43884.28934

PM7_Dipole_Debye 2.10481

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.467

PM7_LUMO_Energy_ev -0.295

PM7_COSMO_Area_square_ang 398.65

PM7_COSMO_Volue_cubic_ang 503.06

PM7_Electron_Affinity_ev 0.295

PM7_Ionization_Energy_ev 8.467

PM7_Energy_Gap_ev 8.172

PM7_Global_Hardness_ev 4.086

PM7_Global_Softness_ev 0.24473813020068527

PM7_Chemical_Potential_ev -4.381

PM7_Electronigativity_ev 4.381

PM7_Back_Donation_Energy_ev -1.0215

PM7_Electrophilicity_ev 2.348649167890357

OPENEYE_Name 2-(benzofuran-4-yl)-~{N}-methyl-~{N}-[(5~{R},7~{S},8~{S})-7-pyrrolidin-1-yl-1-oxaspiro[4.5]decan-8-yl]acetamide

SMILES c1cc(c2ccoc2c1)CC(=O)N(C3CCC4(CCCO4)CC3N5CCCC5)C

Canonical_SMILES O=C(N([C@H]1CC[C@]2(C[C@@H]1N1CCCC1)CCCO2)C)Cc1cccc2c1cco2

InChI 1/C24H32N2O3/c1-25(23(27)16-18-6-4-7-22-19(18)9-15-28-22)20-8-11-24(10-5-14-29-24)17-21(20)26-12-2-3-13-26/h4,6-7,9,15,20-21H,2-3,5,8,10-14,16-17H2,1H3

InChI_3D 1S/C24H32N2O3/c1-25(23(27)16-18-6-4-7-22-19(18)9-15-28-22)20-8-11-24(10-5-14-29-24)17-21(20)26-12-2-3-13-26/h4,6-7,9,15,20-21H,2-3,5,8,10-14,16-17H2,1H3/t20-,21-,24-/m0/s1

AuxInfo 1/0/N:23,10,11,1,12,2,3,13,4,14,15,17,18,19,5,24,16,7,6,21,20,8,9,22,26,25,27,28,29/E:(2,3)(12,13)/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s4;s2d6;d3s6;;;s10;;;s12;s13;;s10;s11;s12;s16;s13s20;s14s15s16;;s7s9;s17s18s20;s9s21s23;d9;s5s8;s19s22;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s23;s23;s23;s24;s24;/rC:4.523,8.6656,0;3.8798,7.8924,0;4.1807,9.6113,0;1.6091,9.375,0;1.6751,10.38,0;2.5445,9.0018,0;2.8941,8.0649,0;3.1885,9.7759,0;1.6158,6.5267,0;;1.0015,0,0;-2.5814,3.1156,0;.1916,5.009,0;-1.5812,2.9824,0;-.8017,4.8316,0;-.4952,3.1152,0;-.3065,.9518,0;1.3133,.9518,0;-2.7637,4.108,0;.4981,3.2926,0;.8438,4.2428,0;-1.1453,3.8925,0;2.9479,5.4197,0;2.255,7.2958,0;.5008,1.5426,0;1.9623,5.5887,0;.6302,6.6957,0;2.6512,10.6276,0;-1.8763,4.5881,0;5.0155,8.5794,0;4.0521,7.423,0;4.5004,9.9956,0;1.1862,9.1083,0;1.2907,10.6998,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-2.5953,2.6158,0;-3.0799,3.0772,0;.0188,5.4782,0;.6232,5.2614,0;-1.1102,2.8147,0;-1.6987,2.4964,0;-1.2941,4.9187,0;-.8022,5.3316,0;-.3237,2.6455,0;-.9282,2.8653,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;-3.2434,3.9668,0;-2.9544,4.5702,0;.9906,3.2062,0;1.2774,3.9938,0;2.8634,4.9269,0;3.0324,5.9125,0;3.4407,5.3352,0;2.6395,6.9762,0;1.8704,7.6154,0;

Duplicates DB16967_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16967_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16967_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16967_p0.sdf

Formula	C₂₄H₃₂N₂O₃
MW	396.53
InChIKey	JMBYBVLCYODBJQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	29
Number_Rings	5
Number_Bonds	65
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	5
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.68
logP	3.9377
PSA	45.92
MR	117.973
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-79.23084
PM7_Total_Energy_ev	-4637.39636
PM7_Electronic_Energy_ev	-43884.28934
PM7_Dipole_Debye	2.10481
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.467
PM7_LUMO_Energy_ev	-0.295
PM7_COSMO_Area_square_ang	398.65
PM7_COSMO_Volue_cubic_ang	503.06
PM7_Electron_Affinity_ev	0.295
PM7_Ionization_Energy_ev	8.467
PM7_Energy_Gap_ev	8.172
PM7_Global_Hardness_ev	4.086
PM7_Global_Softness_ev	0.24473813020068527
PM7_Chemical_Potential_ev	-4.381
PM7_Electronigativity_ev	4.381
PM7_Back_Donation_Energy_ev	-1.0215
PM7_Electrophilicity_ev	2.348649167890357
OPENEYE_Name	2-(benzofuran-4-yl)-~{N}-methyl-~{N}-[(5~{R},7~{S},8~{S})-7-pyrrolidin-1-yl-1-oxaspiro[4.5]decan-8-yl]acetamide
SMILES	c1cc(c2ccoc2c1)CC(=O)N(C3CCC4(CCCO4)CC3N5CCCC5)C
Canonical_SMILES	O=C(N([C@H]1CC[C@]2(C[C@@H]1N1CCCC1)CCCO2)C)Cc1cccc2c1cco2
InChI	1/C24H32N2O3/c1-25(23(27)16-18-6-4-7-22-19(18)9-15-28-22)20-8-11-24(10-5-14-29-24)17-21(20)26-12-2-3-13-26/h4,6-7,9,15,20-21H,2-3,5,8,10-14,16-17H2,1H3
InChI_3D	1S/C24H32N2O3/c1-25(23(27)16-18-6-4-7-22-19(18)9-15-28-22)20-8-11-24(10-5-14-29-24)17-21(20)26-12-2-3-13-26/h4,6-7,9,15,20-21H,2-3,5,8,10-14,16-17H2,1H3/t20-,21-,24-/m0/s1
AuxInfo	1/0/N:23,10,11,1,12,2,3,13,4,14,15,17,18,19,5,24,16,7,6,21,20,8,9,22,26,25,27,28,29/E:(2,3)(12,13)/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s4;s2d6;d3s6;;;s10;;;s12;s13;;s10;s11;s12;s16;s13s20;s14s15s16;;s7s9;s17s18s20;s9s21s23;d9;s5s8;s19s22;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s23;s23;s23;s24;s24;/rC:4.523,8.6656,0;3.8798,7.8924,0;4.1807,9.6113,0;1.6091,9.375,0;1.6751,10.38,0;2.5445,9.0018,0;2.8941,8.0649,0;3.1885,9.7759,0;1.6158,6.5267,0;;1.0015,0,0;-2.5814,3.1156,0;.1916,5.009,0;-1.5812,2.9824,0;-.8017,4.8316,0;-.4952,3.1152,0;-.3065,.9518,0;1.3133,.9518,0;-2.7637,4.108,0;.4981,3.2926,0;.8438,4.2428,0;-1.1453,3.8925,0;2.9479,5.4197,0;2.255,7.2958,0;.5008,1.5426,0;1.9623,5.5887,0;.6302,6.6957,0;2.6512,10.6276,0;-1.8763,4.5881,0;5.0155,8.5794,0;4.0521,7.423,0;4.5004,9.9956,0;1.1862,9.1083,0;1.2907,10.6998,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-2.5953,2.6158,0;-3.0799,3.0772,0;.0188,5.4782,0;.6232,5.2614,0;-1.1102,2.8147,0;-1.6987,2.4964,0;-1.2941,4.9187,0;-.8022,5.3316,0;-.3237,2.6455,0;-.9282,2.8653,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;-3.2434,3.9668,0;-2.9544,4.5702,0;.9906,3.2062,0;1.2774,3.9938,0;2.8634,4.9269,0;3.0324,5.9125,0;3.4407,5.3352,0;2.6395,6.9762,0;1.8704,7.6154,0;
Duplicates	DB16967_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16967_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16967_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16967_p0.sdf