CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07882_t0 (7388)

Formula C₂₄H₃₃N₃O₆

MW 459.54

InChIKey VFIZFTGABDUGCF-RIVVNXNONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 70

Rotat_Bonds 12

Unbranched_Chain 3

Chiral_Centers 4

ONatoms 9

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.27

logP 3.2493

PSA 128.26

MR 127.256

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -189.65494

PM7_Total_Energy_ev -5722.60307

PM7_Electronic_Energy_ev -49669.38064

PM7_Dipole_Debye 7.86446

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.191

PM7_LUMO_Energy_ev -0.016

PM7_COSMO_Area_square_ang 467.49

PM7_COSMO_Volue_cubic_ang 550.28

PM7_Electron_Affinity_ev 0.016

PM7_Ionization_Energy_ev 8.191

PM7_Energy_Gap_ev 8.175

PM7_Global_Hardness_ev 4.0875

PM7_Global_Softness_ev 0.24464831804281345

PM7_Chemical_Potential_ev -4.1035

PM7_Electronigativity_ev 4.1035

PM7_Back_Donation_Energy_ev -1.021875

PM7_Electrophilicity_ev 2.0597813149847095

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

SMILES c1cc(ccc1NC(=O)CCCC(=O)O)NC(=O)C[N+]2(CCCC3(C2CCC4(C3O4)C)C)[O-]

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)/f/h25-26,30H

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/h7-10,18,22,32H,3-6,11-15H2,1-2H3,(H2-,25,26,28,29,30,31)/p+1/t18-,22+,23+,24-,27+/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:19,20,24,10,21,23,1,2,3,4,11,12,13,14,22,5,6,15,7,8,9,16,17,18,25,26,27,29,30,33,31,28,32/E:(7,8)(9,10)/CRV:27+1,32-1/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCNNN+O-OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;;s10;s11;s10;s11;;s12s15s16;s13s16;s17;s18;s7;s8;s9;s21s23;s5s7;s6s8;s14s15s22;s27;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;s33;/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;-9.3797,-8.5451,0;

Duplicates DB07882_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07882_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07882_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07882_t0.sdf

Formula	C₂₄H₃₃N₃O₆
MW	459.54
InChIKey	VFIZFTGABDUGCF-RIVVNXNONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	70
Rotat_Bonds	12
Unbranched_Chain	3
Chiral_Centers	4
ONatoms	9
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.27
logP	3.2493
PSA	128.26
MR	127.256
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-189.65494
PM7_Total_Energy_ev	-5722.60307
PM7_Electronic_Energy_ev	-49669.38064
PM7_Dipole_Debye	7.86446
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.191
PM7_LUMO_Energy_ev	-0.016
PM7_COSMO_Area_square_ang	467.49
PM7_COSMO_Volue_cubic_ang	550.28
PM7_Electron_Affinity_ev	0.016
PM7_Ionization_Energy_ev	8.191
PM7_Energy_Gap_ev	8.175
PM7_Global_Hardness_ev	4.0875
PM7_Global_Softness_ev	0.24464831804281345
PM7_Chemical_Potential_ev	-4.1035
PM7_Electronigativity_ev	4.1035
PM7_Back_Donation_Energy_ev	-1.021875
PM7_Electrophilicity_ev	2.0597813149847095
OPENEYE_Name	5-[4-[[2-[(1~{a}~{R},3~{a}~{R},4~{S},7~{a}~{S},7~{b}~{S})-1~{a},7~{a}-dimethyl-4-oxido-3,3~{a},5,6,7,7~{b}-hexahydro-2~{H}-oxireno[2,3-f]quinolin-4-ium-4-yl]acetyl]amino]anilino]-5-oxo-pentanoic acid
SMILES	c1cc(ccc1NC(=O)CCCC(=O)O)NC(=O)C[N+]2(CCCC3(C2CCC4(C3O4)C)C)[O-]
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)/f/h25-26,30H
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/h7-10,18,22,32H,3-6,11-15H2,1-2H3,(H2-,25,26,28,29,30,31)/p+1/t18-,22+,23+,24-,27+/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:19,20,24,10,21,23,1,2,3,4,11,12,13,14,22,5,6,15,7,8,9,16,17,18,25,26,27,29,30,33,31,28,32/E:(7,8)(9,10)/CRV:27+1,32-1/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCNNN+O-OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;;s10;s11;s10;s11;;s12s15s16;s13s16;s17;s18;s7;s8;s9;s21s23;s5s7;s6s8;s14s15s22;s27;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;s33;/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;-9.3797,-8.5451,0;
Duplicates	DB07882_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07882_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07882_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07882_t0.sdf