CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06962_p0 (6300)

Formula C₂₆H₂₄N₂O₃

MW 412.49

InChIKey YKTUSHSSKIWDRY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 59

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.91

logP 4.3427

PSA 68.7

MR 121.671

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 28.84006

PM7_Total_Energy_ev -4772.95257

PM7_Electronic_Energy_ev -41058.39411

PM7_Dipole_Debye 4.66916

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.977

PM7_LUMO_Energy_ev -0.862

PM7_COSMO_Area_square_ang 438.2

PM7_COSMO_Volue_cubic_ang 497.91

PM7_Electron_Affinity_ev 0.862

PM7_Ionization_Energy_ev 8.977

PM7_Energy_Gap_ev 8.115

PM7_Global_Hardness_ev 4.0575

PM7_Global_Softness_ev 0.24645717806531114

PM7_Chemical_Potential_ev -4.9195

PM7_Electronigativity_ev 4.9195

PM7_Back_Donation_Energy_ev -1.014375

PM7_Electrophilicity_ev 2.9823142637091804

OPENEYE_Name [5-(aminomethyl)spiro[2~{H}-benzofuran-3,4'-piperidine]-1'-yl]-[5-(2-phenylethynyl)-2-furyl]methanone

SMILES C(#Cc1ccc(o1)C(=O)N2CCC3(c4cc(ccc4OC3)CN)CC2)c5ccccc5

Canonical_SMILES NCc1ccc2c(c1)C1(CCN(CC1)C(=O)c1ccc(o1)C#Cc1ccccc1)CO2

InChI 1/C26H24N2O3/c27-17-20-7-10-23-22(16-20)26(18-30-23)12-14-28(15-13-26)25(29)24-11-9-21(31-24)8-6-19-4-2-1-3-5-19/h1-5,7,9-11,16H,12-15,17-18,27H2

InChI_3D 1S/C26H24N2O3/c27-17-20-7-10-23-22(16-20)26(18-30-23)12-14-28(15-13-26)25(29)24-11-9-21(31-24)8-6-19-4-2-1-3-5-19/h1-5,7,9-11,16H,12-15,17-18,27H2

AuxInfo 1/0/N:3,4,5,6,7,1,9,2,8,10,11,20,21,22,23,12,26,24,13,16,14,15,17,18,19,25,28,27,29,31,30/E:(2,3)(4,5)(12,13)(14,15)/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;s4;d5;;;d9;s8;;s1d6s7;s2d8;s12;s9d12;s10d15;d11;s18;;;s20;s21;;s15s20s21s24;s16;s19s22s23;s26;d19;s14s18;s17s24;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s26;s26;s28;s28;/rC:-2.2089,1.5691,0;-1.2577,1.2604,0;-5.0723,2.4981,0;-4.3314,3.1697,0;-4.8668,1.5194,0;-3.3752,2.8595,0;-3.9107,1.2092,0;;5.4264,5.7718,0;4.5135,6.1798,0;1.0015,0,0;4.7197,4.1905,0;-3.1601,1.8777,0;-.3065,.9518,0;3.8067,4.5985,0;5.5296,4.7771,0;3.7036,5.5932,0;1.3133,.9518,0;2.2648,1.2595,0;1.9411,3.8854,0;3.6348,3.5229,0;1.7319,2.9075,0;3.4256,2.545,0;2.2245,4.9371,0;2.8926,4.193,0;6.4425,4.3691,0;2.4741,2.2373,0;7.3555,3.9611,0;3.007,.5893,0;.5008,1.5426,0;2.7258,5.8025,0;-5.5479,2.6524,0;-4.4362,3.6586,0;-5.2388,1.1853,0;-3.0048,3.1953,0;-3.808,.7199,0;-.2944,-.4041,0;5.8313,6.0651,0;4.4619,6.6772,0;1.2949,-.4049,0;4.7713,3.6932,0;1.4415,3.9035,0;1.8723,4.3806,0;3.9004,3.9465,0;4.0982,3.3349,0;1.4663,2.4839,0;1.2685,3.0955,0;3.9252,2.5269,0;3.4945,2.0498,0;1.8895,4.566,0;1.8204,5.2316,0;6.2385,3.9126,0;6.6465,4.8256,0;7.4071,3.4638,0;7.7604,4.2544,0;

Duplicates DB06962_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06962_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06962_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06962_p0.sdf

Formula	C₂₆H₂₄N₂O₃
MW	412.49
InChIKey	YKTUSHSSKIWDRY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	59
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.91
logP	4.3427
PSA	68.7
MR	121.671
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	28.84006
PM7_Total_Energy_ev	-4772.95257
PM7_Electronic_Energy_ev	-41058.39411
PM7_Dipole_Debye	4.66916
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.977
PM7_LUMO_Energy_ev	-0.862
PM7_COSMO_Area_square_ang	438.2
PM7_COSMO_Volue_cubic_ang	497.91
PM7_Electron_Affinity_ev	0.862
PM7_Ionization_Energy_ev	8.977
PM7_Energy_Gap_ev	8.115
PM7_Global_Hardness_ev	4.0575
PM7_Global_Softness_ev	0.24645717806531114
PM7_Chemical_Potential_ev	-4.9195
PM7_Electronigativity_ev	4.9195
PM7_Back_Donation_Energy_ev	-1.014375
PM7_Electrophilicity_ev	2.9823142637091804
OPENEYE_Name	[5-(aminomethyl)spiro[2~{H}-benzofuran-3,4'-piperidine]-1'-yl]-[5-(2-phenylethynyl)-2-furyl]methanone
SMILES	C(#Cc1ccc(o1)C(=O)N2CCC3(c4cc(ccc4OC3)CN)CC2)c5ccccc5
Canonical_SMILES	NCc1ccc2c(c1)C1(CCN(CC1)C(=O)c1ccc(o1)C#Cc1ccccc1)CO2
InChI	1/C26H24N2O3/c27-17-20-7-10-23-22(16-20)26(18-30-23)12-14-28(15-13-26)25(29)24-11-9-21(31-24)8-6-19-4-2-1-3-5-19/h1-5,7,9-11,16H,12-15,17-18,27H2
InChI_3D	1S/C26H24N2O3/c27-17-20-7-10-23-22(16-20)26(18-30-23)12-14-28(15-13-26)25(29)24-11-9-21(31-24)8-6-19-4-2-1-3-5-19/h1-5,7,9-11,16H,12-15,17-18,27H2
AuxInfo	1/0/N:3,4,5,6,7,1,9,2,8,10,11,20,21,22,23,12,26,24,13,16,14,15,17,18,19,25,28,27,29,31,30/E:(2,3)(4,5)(12,13)(14,15)/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;s4;d5;;;d9;s8;;s1d6s7;s2d8;s12;s9d12;s10d15;d11;s18;;;s20;s21;;s15s20s21s24;s16;s19s22s23;s26;d19;s14s18;s17s24;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s26;s26;s28;s28;/rC:-2.2089,1.5691,0;-1.2577,1.2604,0;-5.0723,2.4981,0;-4.3314,3.1697,0;-4.8668,1.5194,0;-3.3752,2.8595,0;-3.9107,1.2092,0;;5.4264,5.7718,0;4.5135,6.1798,0;1.0015,0,0;4.7197,4.1905,0;-3.1601,1.8777,0;-.3065,.9518,0;3.8067,4.5985,0;5.5296,4.7771,0;3.7036,5.5932,0;1.3133,.9518,0;2.2648,1.2595,0;1.9411,3.8854,0;3.6348,3.5229,0;1.7319,2.9075,0;3.4256,2.545,0;2.2245,4.9371,0;2.8926,4.193,0;6.4425,4.3691,0;2.4741,2.2373,0;7.3555,3.9611,0;3.007,.5893,0;.5008,1.5426,0;2.7258,5.8025,0;-5.5479,2.6524,0;-4.4362,3.6586,0;-5.2388,1.1853,0;-3.0048,3.1953,0;-3.808,.7199,0;-.2944,-.4041,0;5.8313,6.0651,0;4.4619,6.6772,0;1.2949,-.4049,0;4.7713,3.6932,0;1.4415,3.9035,0;1.8723,4.3806,0;3.9004,3.9465,0;4.0982,3.3349,0;1.4663,2.4839,0;1.2685,3.0955,0;3.9252,2.5269,0;3.4945,2.0498,0;1.8895,4.566,0;1.8204,5.2316,0;6.2385,3.9126,0;6.6465,4.8256,0;7.4071,3.4638,0;7.7604,4.2544,0;
Duplicates	DB06962_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06962_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06962_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06962_p0.sdf