CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07189 (6580)

Formula C₂₉H₂₄N₂O₄

MW 464.52

InChIKey BFZXMIUWGSTUAL-WUSLAWIHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 35

Number_Rings 6

Number_Bonds 64

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.82

logP 5.4615

PSA 88.52

MR 136.167

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -36.80889

PM7_Total_Energy_ev -5437.98897

PM7_Electronic_Energy_ev -47234.53889

PM7_Dipole_Debye 1.35434

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.085

PM7_LUMO_Energy_ev -1.268

PM7_COSMO_Area_square_ang 471.84

PM7_COSMO_Volue_cubic_ang 546.99

PM7_Electron_Affinity_ev 1.268

PM7_Ionization_Energy_ev 9.085

PM7_Energy_Gap_ev 7.817

PM7_Global_Hardness_ev 3.9085

PM7_Global_Softness_ev 0.2558526288857618

PM7_Chemical_Potential_ev -5.1765

PM7_Electronigativity_ev 5.1765

PM7_Back_Donation_Energy_ev -0.977125

PM7_Electrophilicity_ev 3.4279329985928104

OPENEYE_Name (2~{S},3~{R},6~{S})-4-oxo-6-[4-[(2-phenyl-4-quinolyl)methoxy]phenyl]-5-azaspiro[2.4]heptane-2-carboxylic acid

SMILES c1ccc(cc1)c2cc(c3ccccc3n2)COc4ccc(cc4)C5CC6(C(=O)N5)CC6C(=O)O

Canonical_SMILES OC(=O)[C@H]1C[C@]21C[C@H](NC2=O)c1ccc(cc1)OCc1cc(nc2c1cccc2)c1ccccc1

InChI 1/C29H24N2O4/c32-27(33)23-15-29(23)16-26(31-28(29)34)19-10-12-21(13-11-19)35-17-20-14-25(18-6-2-1-3-7-18)30-24-9-5-4-8-22(20)24/h1-14,23,26H,15-17H2,(H,31,34)(H,32,33)/f/h31-32H

InChI_3D 1S/C29H24N2O4/c32-27(33)23-15-29(23)16-26(31-28(29)34)19-10-12-21(13-11-19)35-17-20-14-25(18-6-2-1-3-7-18)30-24-9-5-4-8-22(20)24/h1-14,23,26H,15-17H2,(H,31,34)(H,32,33)/t23-,26+,29-/m1/s1

AuxInfo 1/1/N:1,3,4,2,5,7,8,6,11,9,10,12,13,14,25,24,29,16,17,18,20,15,27,19,21,26,23,22,28,30,31,33,34,32,35/E:(2,3)(6,7)(10,11)(12,13)(32,33)/F:1,3,4,2,5,7,8,6,11,9,10,12,13,14,25,24,29,16,17,18,20,15,27,19,21,26,23,22,28,30,31,34,33,32,35/E:(2,3)(6,7)(10,11)(12,13)/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;;;s5;d9;s10;;d6;d7s8;s9d10;d14s15;d11s15;s12d13;s14s16;;;;;s17s24;s23s25;s22s24s25s27;s18;s19d21;s22s26;d22;d23;s23;s20s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s24;s24;s25;s25;s26;s27;s29;s29;s31;s34;/rC:6.0999,2.4927,0;;6.0974,1.4926,0;5.238,2.9998,0;0,1.0089,0;.8707,-.4993,0;5.2242,.9947,0;4.3648,2.5019,0;-.02,-2.9959,0;.8391,-4.5032,0;.8707,1.5185,0;.8533,-2.4981,0;1.7124,-4.0055,0;3.4805,-.0073,0;1.7371,0,0;4.3535,1.4968,0;-.0227,-3.9959,0;2.6039,-.5053,0;1.7414,1.0089,0;1.724,-3.0004,0;3.4848,1.0014,0;-2.9398,-4.0455,0;-4.5703,-6.3937,0;-2.2901,-5.5274,0;-4.1501,-4.9185,0;-1.5431,-4.8624,0;-3.7417,-5.8339,0;-3.1533,-5.0225,0;2.5983,-1.5053,0;2.6125,1.5125,0;-1.9448,-3.9467,0;-3.6047,-3.2986,0;-4.4998,-7.3912,0;-5.4695,-5.9561,0;2.5927,-2.5053,0;6.5342,2.7404,0;-.4326,-.2506,0;6.5295,1.241,0;5.2414,3.4998,0;-.4338,1.2576,0;.8712,-.9993,0;5.2231,.4947,0;3.9338,2.7554,0;-.452,-2.7441,0;.8356,-5.0032,0;.8707,2.0185,0;.8546,-1.9981,0;2.1433,-4.2592,0;3.9121,-.2597,0;-1.9204,-5.864,0;-2.5862,-5.9302,0;-4.6352,-5.0399,0;-4.1854,-4.4198,0;-1.2515,-5.2686,0;-3.3941,-6.1933,0;3.0983,-1.5081,0;2.0983,-1.5025,0;-1.6924,-3.5151,0;-5.8838,-6.236,0;

Duplicates DB07189

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07189.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07189.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07189.sdf

Formula	C₂₉H₂₄N₂O₄
MW	464.52
InChIKey	BFZXMIUWGSTUAL-WUSLAWIHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	35
Number_Rings	6
Number_Bonds	64
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.82
logP	5.4615
PSA	88.52
MR	136.167
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-36.80889
PM7_Total_Energy_ev	-5437.98897
PM7_Electronic_Energy_ev	-47234.53889
PM7_Dipole_Debye	1.35434
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.085
PM7_LUMO_Energy_ev	-1.268
PM7_COSMO_Area_square_ang	471.84
PM7_COSMO_Volue_cubic_ang	546.99
PM7_Electron_Affinity_ev	1.268
PM7_Ionization_Energy_ev	9.085
PM7_Energy_Gap_ev	7.817
PM7_Global_Hardness_ev	3.9085
PM7_Global_Softness_ev	0.2558526288857618
PM7_Chemical_Potential_ev	-5.1765
PM7_Electronigativity_ev	5.1765
PM7_Back_Donation_Energy_ev	-0.977125
PM7_Electrophilicity_ev	3.4279329985928104
OPENEYE_Name	(2~{S},3~{R},6~{S})-4-oxo-6-[4-[(2-phenyl-4-quinolyl)methoxy]phenyl]-5-azaspiro[2.4]heptane-2-carboxylic acid
SMILES	c1ccc(cc1)c2cc(c3ccccc3n2)COc4ccc(cc4)C5CC6(C(=O)N5)CC6C(=O)O
Canonical_SMILES	OC(=O)[C@H]1C[C@]21C[C@H](NC2=O)c1ccc(cc1)OCc1cc(nc2c1cccc2)c1ccccc1
InChI	1/C29H24N2O4/c32-27(33)23-15-29(23)16-26(31-28(29)34)19-10-12-21(13-11-19)35-17-20-14-25(18-6-2-1-3-7-18)30-24-9-5-4-8-22(20)24/h1-14,23,26H,15-17H2,(H,31,34)(H,32,33)/f/h31-32H
InChI_3D	1S/C29H24N2O4/c32-27(33)23-15-29(23)16-26(31-28(29)34)19-10-12-21(13-11-19)35-17-20-14-25(18-6-2-1-3-7-18)30-24-9-5-4-8-22(20)24/h1-14,23,26H,15-17H2,(H,31,34)(H,32,33)/t23-,26+,29-/m1/s1
AuxInfo	1/1/N:1,3,4,2,5,7,8,6,11,9,10,12,13,14,25,24,29,16,17,18,20,15,27,19,21,26,23,22,28,30,31,33,34,32,35/E:(2,3)(6,7)(10,11)(12,13)(32,33)/F:1,3,4,2,5,7,8,6,11,9,10,12,13,14,25,24,29,16,17,18,20,15,27,19,21,26,23,22,28,30,31,34,33,32,35/E:(2,3)(6,7)(10,11)(12,13)/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;;;s5;d9;s10;;d6;d7s8;s9d10;d14s15;d11s15;s12d13;s14s16;;;;;s17s24;s23s25;s22s24s25s27;s18;s19d21;s22s26;d22;d23;s23;s20s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s24;s24;s25;s25;s26;s27;s29;s29;s31;s34;/rC:6.0999,2.4927,0;;6.0974,1.4926,0;5.238,2.9998,0;0,1.0089,0;.8707,-.4993,0;5.2242,.9947,0;4.3648,2.5019,0;-.02,-2.9959,0;.8391,-4.5032,0;.8707,1.5185,0;.8533,-2.4981,0;1.7124,-4.0055,0;3.4805,-.0073,0;1.7371,0,0;4.3535,1.4968,0;-.0227,-3.9959,0;2.6039,-.5053,0;1.7414,1.0089,0;1.724,-3.0004,0;3.4848,1.0014,0;-2.9398,-4.0455,0;-4.5703,-6.3937,0;-2.2901,-5.5274,0;-4.1501,-4.9185,0;-1.5431,-4.8624,0;-3.7417,-5.8339,0;-3.1533,-5.0225,0;2.5983,-1.5053,0;2.6125,1.5125,0;-1.9448,-3.9467,0;-3.6047,-3.2986,0;-4.4998,-7.3912,0;-5.4695,-5.9561,0;2.5927,-2.5053,0;6.5342,2.7404,0;-.4326,-.2506,0;6.5295,1.241,0;5.2414,3.4998,0;-.4338,1.2576,0;.8712,-.9993,0;5.2231,.4947,0;3.9338,2.7554,0;-.452,-2.7441,0;.8356,-5.0032,0;.8707,2.0185,0;.8546,-1.9981,0;2.1433,-4.2592,0;3.9121,-.2597,0;-1.9204,-5.864,0;-2.5862,-5.9302,0;-4.6352,-5.0399,0;-4.1854,-4.4198,0;-1.2515,-5.2686,0;-3.3941,-6.1933,0;3.0983,-1.5081,0;2.0983,-1.5025,0;-1.6924,-3.5151,0;-5.8838,-6.236,0;
Duplicates	DB07189
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07189.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07189.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07189.sdf