CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16967_p7 (13251)

Formula C₂₄H₃₃N₂O₃

MW 397.54

InChIKey JMBYBVLCYODBJQ-WSNWZFJLNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 62

Number_Heavy_Atoms 29

Number_Rings 5

Number_Bonds 66

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 5

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.68

logP 4.1519

PSA 47.12

MR 118.936

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 44.82008

PM7_Total_Energy_ev -4645.26555

PM7_Electronic_Energy_ev -44936.5292

PM7_Dipole_Debye 7.17789

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.456

PM7_LUMO_Energy_ev -3.255

PM7_COSMO_Area_square_ang 386.69

PM7_COSMO_Volue_cubic_ang 507.31

PM7_Electron_Affinity_ev 3.255

PM7_Ionization_Energy_ev 11.456

PM7_Energy_Gap_ev 8.201

PM7_Global_Hardness_ev 4.1005

PM7_Global_Softness_ev 0.24387269845140835

PM7_Chemical_Potential_ev -7.3555

PM7_Electronigativity_ev 7.3555

PM7_Back_Donation_Energy_ev -1.025125

PM7_Electrophilicity_ev 6.597168668455066

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

SMILES c1cc(c2ccoc2c1)CC(=O)N(C3CCC4(CCCO4)CC3[NH+]5CCCC5)C

Canonical_SMILES O=C(N([C@H]1CC[C@]2(C[C@@H]1[NH+]1CCCC1)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/p+1/fC24H33N2O3/h26H/q+1

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/p+1/t20-,21-,24-/m0/s1

AuxInfo 1/1/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)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCN+NOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s25;/rC:5.8043,4.6051,0;4.8217,4.3905,0;6.1155,5.5614,0;3.9418,6.9557,0;4.6115,7.7078,0;4.4502,6.0863,0;4.1502,5.1324,0;5.434,6.3011,0;2.1964,4.7047,0;;1.0015,0,0;-3.211,4.5937,0;.1402,4.3829,0;-2.5039,3.8739,0;-.7524,4.8535,0;-1.5655,3.3111,0;-.3065,.9518,0;1.3133,.9518,0;-2.7448,5.4886,0;-.673,2.8406,0;.1836,3.3776,0;-1.6007,4.3239,0;2.5668,3.0127,0;3.1733,4.9185,0;.5008,1.5426,0;1.8932,3.7518,0;1.5228,5.4438,0;5.5337,7.3032,0;-1.7497,5.3219,0;6.1399,4.2344,0;4.6691,3.9144,0;6.604,5.6681,0;3.4442,7.0052,0;4.5049,8.1963,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-3.5291,4.208,0;-3.6279,4.8698,0;.2922,4.8592,0;.6358,4.3167,0;-2.2353,3.4521,0;-2.8953,3.5627,0;-1.0873,5.2248,0;-.4454,5.2482,0;-1.719,2.8353,0;-2.0608,3.3802,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;-3.21,5.672,0;-2.6111,5.9704,0;-.9797,2.4457,0;.3727,2.9148,0;2.9363,3.3495,0;2.1972,2.6759,0;2.9036,2.6432,0;3.2802,4.4301,0;3.0664,5.407,0;.835,1.9145,0;

Duplicates DB16967_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16967_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16967_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16967_p7.sdf

Formula	C₂₄H₃₃N₂O₃
MW	397.54
InChIKey	JMBYBVLCYODBJQ-WSNWZFJLNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	62
Number_Heavy_Atoms	29
Number_Rings	5
Number_Bonds	66
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	5
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.68
logP	4.1519
PSA	47.12
MR	118.936
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	44.82008
PM7_Total_Energy_ev	-4645.26555
PM7_Electronic_Energy_ev	-44936.5292
PM7_Dipole_Debye	7.17789
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.456
PM7_LUMO_Energy_ev	-3.255
PM7_COSMO_Area_square_ang	386.69
PM7_COSMO_Volue_cubic_ang	507.31
PM7_Electron_Affinity_ev	3.255
PM7_Ionization_Energy_ev	11.456
PM7_Energy_Gap_ev	8.201
PM7_Global_Hardness_ev	4.1005
PM7_Global_Softness_ev	0.24387269845140835
PM7_Chemical_Potential_ev	-7.3555
PM7_Electronigativity_ev	7.3555
PM7_Back_Donation_Energy_ev	-1.025125
PM7_Electrophilicity_ev	6.597168668455066
OPENEYE_Name	2-(benzofuran-4-yl)-~{N}-methyl-~{N}-[(5~{R},7~{S},8~{S})-7-pyrrolidin-1-ium-1-yl-1-oxaspiro[4.5]decan-8-yl]acetamide
SMILES	c1cc(c2ccoc2c1)CC(=O)N(C3CCC4(CCCO4)CC3[NH+]5CCCC5)C
Canonical_SMILES	O=C(N([C@H]1CC[C@]2(C[C@@H]1[NH+]1CCCC1)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/p+1/fC24H33N2O3/h26H/q+1
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/p+1/t20-,21-,24-/m0/s1
AuxInfo	1/1/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)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCN+NOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s25;/rC:5.8043,4.6051,0;4.8217,4.3905,0;6.1155,5.5614,0;3.9418,6.9557,0;4.6115,7.7078,0;4.4502,6.0863,0;4.1502,5.1324,0;5.434,6.3011,0;2.1964,4.7047,0;;1.0015,0,0;-3.211,4.5937,0;.1402,4.3829,0;-2.5039,3.8739,0;-.7524,4.8535,0;-1.5655,3.3111,0;-.3065,.9518,0;1.3133,.9518,0;-2.7448,5.4886,0;-.673,2.8406,0;.1836,3.3776,0;-1.6007,4.3239,0;2.5668,3.0127,0;3.1733,4.9185,0;.5008,1.5426,0;1.8932,3.7518,0;1.5228,5.4438,0;5.5337,7.3032,0;-1.7497,5.3219,0;6.1399,4.2344,0;4.6691,3.9144,0;6.604,5.6681,0;3.4442,7.0052,0;4.5049,8.1963,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-3.5291,4.208,0;-3.6279,4.8698,0;.2922,4.8592,0;.6358,4.3167,0;-2.2353,3.4521,0;-2.8953,3.5627,0;-1.0873,5.2248,0;-.4454,5.2482,0;-1.719,2.8353,0;-2.0608,3.3802,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;-3.21,5.672,0;-2.6111,5.9704,0;-.9797,2.4457,0;.3727,2.9148,0;2.9363,3.3495,0;2.1972,2.6759,0;2.9036,2.6432,0;3.2802,4.4301,0;3.0664,5.407,0;.835,1.9145,0;
Duplicates	DB16967_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16967_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16967_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16967_p7.sdf