CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07882_t1 (7389)

Formula C₂₄H₃₂N₃O₆

MW 458.53

InChIKey VFIZFTGABDUGCF-HUQPFBCBNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 66

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 69

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 4

ONatoms 9

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.93

logP 3.3579

PSA 128.11

MR 128.836

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -217.51634

PM7_Total_Energy_ev -5710.48898

PM7_Electronic_Energy_ev -49300.94975

PM7_Dipole_Debye 57.79852

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.455

PM7_LUMO_Energy_ev 1.491

PM7_COSMO_Area_square_ang 465.53

PM7_COSMO_Volue_cubic_ang 549.5

PM7_Electron_Affinity_ev -1.491

PM7_Ionization_Energy_ev 4.455

PM7_Energy_Gap_ev 5.946

PM7_Global_Hardness_ev 2.973

PM7_Global_Softness_ev 0.3363605785401951

PM7_Chemical_Potential_ev -1.482

PM7_Electronigativity_ev 1.482

PM7_Back_Donation_Energy_ev -0.74325

PM7_Electrophilicity_ev 0.3693784056508577

OPENEYE_Name 5-[4-[[2-[(1~{a}~{R},3~{a}~{R},7~{a}~{S},7~{b}~{S})-1~{a},7~{a}-dimethyl-4-oxo-3,3~{a},5,6,7,7~{b}-hexahydro-2~{H}-oxireno[2,3-f]quinolin-4-yl]acetyl]amino]anilino]-5-oxo-pentanoate

SMILES c1cc(ccc1NC(=O)CCCC(=O)[O-])NC(=O)CN2(=O)CCCC3(C2CCC4(C3O4)C)C

Canonical_SMILES O=C(C[N+]1(=O)CCC[C@]2([C@H]1CC[C@@]1([C@H]2O1)C)C)Nc1ccc(cc1)NC(=O)CCCC(=O)O

InChI 1/C24H33N3O6/c1-23-12-4-14-27(32,18(23)11-13-24(2)22(23)33-24)15-20(29)26-17-9-7-16(8-10-17)25-19(28)5-3-6-21(30)31/h7-10,18,22H,3-6,11-15H2,1-2H3,(H,25,28)(H,26,29)(H,30,31)/p-1/fC24H32N3O6/h25-26H/q-1

InChI_3D 1S/C24H33N3O6/c1-23-12-4-14-27(32,18(23)11-13-24(2)22(23)33-24)15-20(29)26-17-9-7-16(8-10-17)25-19(28)5-3-6-21(30)31/h7-10,18,22H,3-6,11-15H2,1-2H3,(H,25,28)(H,26,29)(H,30,31)/q+1/t18-,22+,23+,24-/m1/s1

AuxInfo 1/1/N:19,20,24,10,21,23,1,2,3,4,11,12,13,14,22,5,6,15,7,8,9,16,17,18,25,26,27,29,30,31,33,28,32/E:(7,8)(9,10)(30,31)/F:m/E:m/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOO-HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;;s10;s11;s10;s11;;s12s15s16;s13s16;s17;s18;s7;s8;s9;s21s23;s5s7;s6s8;s14s15s22;d27;d7;d8;d9;s16s18;s9;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;/rC:-2.8674,-4.8965,0;-4.1894,-3.7729,0;-2.2164,-4.1306,0;-3.5385,-3.007,0;-3.8506,-4.7138,0;-2.5487,-3.1819,0;-5.4819,-5.296,0;-.9174,-2.5998,0;-8.0722,-8.3439,0;.0051,1.0055,0;2.6012,-.5162,0;.8736,1.5066,0;3.4769,-.0205,0;;1.7368,-.0104,0;2.6129,1.4979,0;1.7426,.9967,0;3.4782,.9874,0;1.7497,2.7467,0;5.2282,.9781,0;-6.1295,-6.058,0;-.2698,-1.8378,0;-7.4246,-7.5819,0;-6.7771,-6.8199,0;-4.4982,-5.4758,0;-1.9011,-2.4199,0;.8635,-.5043,0;1.5005,-1.2752,0;-5.818,-4.3541,0;-.5813,-3.5416,0;-7.7361,-9.2857,0;3.4876,1.992,0;-9.0559,-8.1641,0;-2.7,-5.3677,0;-4.6814,-3.6837,0;-1.7248,-4.2219,0;-3.7079,-2.5366,0;-.4876,.9204,0;-.165,1.4757,0;2.9197,-.9017,0;2.2772,-.8971,0;.5532,1.8904,0;1.1968,1.8881,0;3.9696,.0645,0;3.645,-.4914,0;-.1734,-.469,0;-.492,.0893,0;1.3056,.2428,0;2.6103,.9979,0;1.2497,2.7487,0;2.2497,2.7447,0;1.7517,3.2467,0;5.2308,1.4781,0;5.2255,.4781,0;5.7282,.9754,0;-6.5105,-5.7342,0;-5.7485,-6.3818,0;-.6508,-1.514,0;.1112,-2.1616,0;-7.0437,-7.9057,0;-7.8056,-7.2581,0;-7.158,-6.4961,0;-6.3961,-7.1437,0;-4.3301,-5.9467,0;-2.0691,-1.949,0;

Duplicates DB07882_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07882_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07882_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07882_t1.sdf

Formula	C₂₄H₃₂N₃O₆
MW	458.53
InChIKey	VFIZFTGABDUGCF-HUQPFBCBNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	66
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	69
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	4
ONatoms	9
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.93
logP	3.3579
PSA	128.11
MR	128.836
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-217.51634
PM7_Total_Energy_ev	-5710.48898
PM7_Electronic_Energy_ev	-49300.94975
PM7_Dipole_Debye	57.79852
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.455
PM7_LUMO_Energy_ev	1.491
PM7_COSMO_Area_square_ang	465.53
PM7_COSMO_Volue_cubic_ang	549.5
PM7_Electron_Affinity_ev	-1.491
PM7_Ionization_Energy_ev	4.455
PM7_Energy_Gap_ev	5.946
PM7_Global_Hardness_ev	2.973
PM7_Global_Softness_ev	0.3363605785401951
PM7_Chemical_Potential_ev	-1.482
PM7_Electronigativity_ev	1.482
PM7_Back_Donation_Energy_ev	-0.74325
PM7_Electrophilicity_ev	0.3693784056508577
OPENEYE_Name	5-[4-[[2-[(1~{a}~{R},3~{a}~{R},7~{a}~{S},7~{b}~{S})-1~{a},7~{a}-dimethyl-4-oxo-3,3~{a},5,6,7,7~{b}-hexahydro-2~{H}-oxireno[2,3-f]quinolin-4-yl]acetyl]amino]anilino]-5-oxo-pentanoate
SMILES	c1cc(ccc1NC(=O)CCCC(=O)[O-])NC(=O)CN2(=O)CCCC3(C2CCC4(C3O4)C)C
Canonical_SMILES	O=C(C[N+]1(=O)CCC[C@]2([C@H]1CC[C@@]1([C@H]2O1)C)C)Nc1ccc(cc1)NC(=O)CCCC(=O)O
InChI	1/C24H33N3O6/c1-23-12-4-14-27(32,18(23)11-13-24(2)22(23)33-24)15-20(29)26-17-9-7-16(8-10-17)25-19(28)5-3-6-21(30)31/h7-10,18,22H,3-6,11-15H2,1-2H3,(H,25,28)(H,26,29)(H,30,31)/p-1/fC24H32N3O6/h25-26H/q-1
InChI_3D	1S/C24H33N3O6/c1-23-12-4-14-27(32,18(23)11-13-24(2)22(23)33-24)15-20(29)26-17-9-7-16(8-10-17)25-19(28)5-3-6-21(30)31/h7-10,18,22H,3-6,11-15H2,1-2H3,(H,25,28)(H,26,29)(H,30,31)/q+1/t18-,22+,23+,24-/m1/s1
AuxInfo	1/1/N:19,20,24,10,21,23,1,2,3,4,11,12,13,14,22,5,6,15,7,8,9,16,17,18,25,26,27,29,30,31,33,28,32/E:(7,8)(9,10)(30,31)/F:m/E:m/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOO-HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;;s10;s11;s10;s11;;s12s15s16;s13s16;s17;s18;s7;s8;s9;s21s23;s5s7;s6s8;s14s15s22;d27;d7;d8;d9;s16s18;s9;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;/rC:-2.8674,-4.8965,0;-4.1894,-3.7729,0;-2.2164,-4.1306,0;-3.5385,-3.007,0;-3.8506,-4.7138,0;-2.5487,-3.1819,0;-5.4819,-5.296,0;-.9174,-2.5998,0;-8.0722,-8.3439,0;.0051,1.0055,0;2.6012,-.5162,0;.8736,1.5066,0;3.4769,-.0205,0;;1.7368,-.0104,0;2.6129,1.4979,0;1.7426,.9967,0;3.4782,.9874,0;1.7497,2.7467,0;5.2282,.9781,0;-6.1295,-6.058,0;-.2698,-1.8378,0;-7.4246,-7.5819,0;-6.7771,-6.8199,0;-4.4982,-5.4758,0;-1.9011,-2.4199,0;.8635,-.5043,0;1.5005,-1.2752,0;-5.818,-4.3541,0;-.5813,-3.5416,0;-7.7361,-9.2857,0;3.4876,1.992,0;-9.0559,-8.1641,0;-2.7,-5.3677,0;-4.6814,-3.6837,0;-1.7248,-4.2219,0;-3.7079,-2.5366,0;-.4876,.9204,0;-.165,1.4757,0;2.9197,-.9017,0;2.2772,-.8971,0;.5532,1.8904,0;1.1968,1.8881,0;3.9696,.0645,0;3.645,-.4914,0;-.1734,-.469,0;-.492,.0893,0;1.3056,.2428,0;2.6103,.9979,0;1.2497,2.7487,0;2.2497,2.7447,0;1.7517,3.2467,0;5.2308,1.4781,0;5.2255,.4781,0;5.7282,.9754,0;-6.5105,-5.7342,0;-5.7485,-6.3818,0;-.6508,-1.514,0;.1112,-2.1616,0;-7.0437,-7.9057,0;-7.8056,-7.2581,0;-7.158,-6.4961,0;-6.3961,-7.1437,0;-4.3301,-5.9467,0;-2.0691,-1.949,0;
Duplicates	DB07882_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07882_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07882_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07882_t1.sdf