CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04408_p0 (4719)

Formula C₃₅H₃₃NO₁₂

MW 659.65

InChIKey QZGIWPZCWHMVQL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 81

Number_Heavy_Atoms 48

Number_Rings 7

Number_Bonds 87

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 10

ONatoms 13

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP 2.52

logP 1.7783

PSA 174.77

MR 165.639

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -251.26832

PM7_Total_Energy_ev -8467.90391

PM7_Electronic_Energy_ev -90925.87712

PM7_Dipole_Debye 8.68481

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.949

PM7_LUMO_Energy_ev -1.204

PM7_COSMO_Area_square_ang 578.52

PM7_COSMO_Volue_cubic_ang 747.58

PM7_Electron_Affinity_ev 1.204

PM7_Ionization_Energy_ev 8.949

PM7_Energy_Gap_ev 7.745

PM7_Global_Hardness_ev 3.8725

PM7_Global_Softness_ev 0.2582311168495804

PM7_Chemical_Potential_ev -5.0765

PM7_Electronigativity_ev 5.0765

PM7_Back_Donation_Energy_ev -0.968125

PM7_Electrophilicity_ev 3.3274179793415106

OPENEYE_Name [(4~{S},6~{R},9~{E},11~{R},12~{R})-11-[(2~{R},3~{R},4~{R},5~{R},6~{R})-4,5-dihydroxy-6-methyl-3-(methylamino)tetrahydropyran-2-yl]oxy-4-[(4~{R})-2-oxo-1,3-dioxolan-4-yl]-5-oxatricyclo[8.3.0.0^{4,6}]trideca-1(13),9-dien-2,7-diyn-12-yl] 2-hydroxy-7-methoxy-5-methyl-naphthalene-1-carboxylate

SMILES C1#CC2C(O2)(C#CC3=CC(C(C3=C1)OC4C(C(C(C(O4)C)O)O)NC)OC(=O)c5c6cc(cc(c6ccc5O)C)OC)C7COC(=O)O7

Canonical_SMILES CN[C@H]1[C@H](O[C@@H]([C@@H]([C@@H]1O)O)C)O[C@H]1[C@@H](C=C2/C/1=CC#C[C@@H]1[C@](C#C2)(O1)[C@H]1COC(=O)O1)OC(=O)c1c(O)ccc2c1cc(OC)cc2C

InChI 1/C35H33NO12/c1-16-12-19(42-4)14-22-20(16)8-9-23(37)27(22)32(40)45-24-13-18-10-11-35(26-15-43-34(41)46-26)25(48-35)7-5-6-21(18)31(24)47-33-28(36-3)30(39)29(38)17(2)44-33/h6,8-9,12-14,17,24-26,28-31,33,36-39H,15H2,1-4H3

InChI_3D 1S/C35H33NO12/c1-16-12-19(42-4)14-22-20(16)8-9-23(37)27(22)32(40)45-24-13-18-10-11-35(26-15-43-34(41)46-26)25(48-35)7-5-6-21(18)31(24)47-33-28(36-3)30(39)29(38)17(2)44-33/h6,8-9,12-14,17,24-26,28-31,33,36-39H,15H2,1-4H3/b21-6+/t17-,24-,25-,26-,28-,29+,30-,31-,33-,35+/m1/s1

AuxInfo 1/0/N:32,33,34,35,1,15,3,5,6,2,4,8,16,7,21,12,29,17,14,9,18,10,13,23,22,26,11,25,28,27,24,20,30,19,31,36,43,45,44,38,37,46,39,42,47,40,48,41/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;t1;t2;;d5;;;s5;d7s9;s10;s8d9;s6d11;s7d8;s1;;s2d16;w15s17;;s11;;s3;s16;s18s23;;s21;s25;s27;s28;s25;s4s22s26;s12;s29;;;s25s34;d19;d20;s19s21;s19s26;s22s31;s29s30;s13;s27;s28;s14s35;s20s23;s24s30;s5;s6;s7;s8;s15;s16;s21;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s43;s44;s45;/rC:-4.4022,-.9922,0;-5.3923,1.7116,0;-5.3867,-1.1678,0;-6.2574,1.2099,0;-1.4313,6.4987,0;-2.3593,6.1247,0;.0098,4.2697,0;1.0824,5.6457,0;-.6386,5.8864,0;-.7779,4.8904,0;-1.7073,4.5065,0;.2884,6.2616,0;-2.4973,5.1286,0;.9431,4.6497,0;-3.7609,-.2249,0;-3.8789,2.389,0;-4.4072,1.5399,0;-3.7629,.7751,0;-9.5169,.3309,0;-1.8445,3.5159,0;-8.8566,1.8122,0;-6.2537,-.6695,0;-2.9081,2.149,0;-2.8364,1.1515,0;-.8675,.4975,0;-8.1148,1.1415,0;;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;-6.5975,.2695,0;.4255,7.2522,0;1.2132,2.441,0;-2.4473,-1.3237,0;3.2505,3.9508,0;-1.4629,-1.1481,0;-10.1866,-.4117,0;-1.0553,2.9018,0;-9.7235,1.311,0;-8.518,.2261,0;-7.2388,-.4978,0;0,2.0104,0;-3.4248,4.7548,0;1.1236,-1.3417,0;2.5912,.7997,0;2.3239,3.5747,0;-2.7709,3.1395,0;-1.852,1.3271,0;-1.3628,6.994,0;-2.7534,6.4324,0;-.0601,3.7746,0;1.5456,5.834,0;-3.2907,-.395,0;-4.0671,2.8522,0;-9.1503,2.2168,0;-8.4846,2.1464,0;-6.4237,-1.1397,0;-2.4084,2.1325,0;-2.6977,.6712,0;-1.36,.5838,0;-7.8209,1.546,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;-1.0404,1.9719,0;.9208,7.1836,0;-.0698,7.3207,0;.494,7.7475,0;1.6824,2.2682,0;.744,2.6139,0;1.3861,2.9102,0;-2.5351,-.8314,0;-2.3595,-1.8159,0;-2.9396,-1.4114,0;3.0624,4.4141,0;3.4386,3.4876,0;3.7137,4.1389,0;-1.1407,-1.5305,0;-3.8185,5.063,0;.9521,-1.8113,0;2.9122,.4164,0;

Duplicates DB04408_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04408_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04408_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04408_p0.sdf

Formula	C₃₅H₃₃NO₁₂
MW	659.65
InChIKey	QZGIWPZCWHMVQL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	81
Number_Heavy_Atoms	48
Number_Rings	7
Number_Bonds	87
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	10
ONatoms	13
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	2.52
logP	1.7783
PSA	174.77
MR	165.639
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-251.26832
PM7_Total_Energy_ev	-8467.90391
PM7_Electronic_Energy_ev	-90925.87712
PM7_Dipole_Debye	8.68481
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.949
PM7_LUMO_Energy_ev	-1.204
PM7_COSMO_Area_square_ang	578.52
PM7_COSMO_Volue_cubic_ang	747.58
PM7_Electron_Affinity_ev	1.204
PM7_Ionization_Energy_ev	8.949
PM7_Energy_Gap_ev	7.745
PM7_Global_Hardness_ev	3.8725
PM7_Global_Softness_ev	0.2582311168495804
PM7_Chemical_Potential_ev	-5.0765
PM7_Electronigativity_ev	5.0765
PM7_Back_Donation_Energy_ev	-0.968125
PM7_Electrophilicity_ev	3.3274179793415106
OPENEYE_Name	[(4~{S},6~{R},9~{E},11~{R},12~{R})-11-[(2~{R},3~{R},4~{R},5~{R},6~{R})-4,5-dihydroxy-6-methyl-3-(methylamino)tetrahydropyran-2-yl]oxy-4-[(4~{R})-2-oxo-1,3-dioxolan-4-yl]-5-oxatricyclo[8.3.0.0^{4,6}]trideca-1(13),9-dien-2,7-diyn-12-yl] 2-hydroxy-7-methoxy-5-methyl-naphthalene-1-carboxylate
SMILES	C1#CC2C(O2)(C#CC3=CC(C(C3=C1)OC4C(C(C(C(O4)C)O)O)NC)OC(=O)c5c6cc(cc(c6ccc5O)C)OC)C7COC(=O)O7
Canonical_SMILES	CN[C@H]1[C@H](O[C@@H]([C@@H]([C@@H]1O)O)C)O[C@H]1[C@@H](C=C2/C/1=CC#C[C@@H]1[C@](C#C2)(O1)[C@H]1COC(=O)O1)OC(=O)c1c(O)ccc2c1cc(OC)cc2C
InChI	1/C35H33NO12/c1-16-12-19(42-4)14-22-20(16)8-9-23(37)27(22)32(40)45-24-13-18-10-11-35(26-15-43-34(41)46-26)25(48-35)7-5-6-21(18)31(24)47-33-28(36-3)30(39)29(38)17(2)44-33/h6,8-9,12-14,17,24-26,28-31,33,36-39H,15H2,1-4H3
InChI_3D	1S/C35H33NO12/c1-16-12-19(42-4)14-22-20(16)8-9-23(37)27(22)32(40)45-24-13-18-10-11-35(26-15-43-34(41)46-26)25(48-35)7-5-6-21(18)31(24)47-33-28(36-3)30(39)29(38)17(2)44-33/h6,8-9,12-14,17,24-26,28-31,33,36-39H,15H2,1-4H3/b21-6+/t17-,24-,25-,26-,28-,29+,30-,31-,33-,35+/m1/s1
AuxInfo	1/0/N:32,33,34,35,1,15,3,5,6,2,4,8,16,7,21,12,29,17,14,9,18,10,13,23,22,26,11,25,28,27,24,20,30,19,31,36,43,45,44,38,37,46,39,42,47,40,48,41/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;t1;t2;;d5;;;s5;d7s9;s10;s8d9;s6d11;s7d8;s1;;s2d16;w15s17;;s11;;s3;s16;s18s23;;s21;s25;s27;s28;s25;s4s22s26;s12;s29;;;s25s34;d19;d20;s19s21;s19s26;s22s31;s29s30;s13;s27;s28;s14s35;s20s23;s24s30;s5;s6;s7;s8;s15;s16;s21;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s43;s44;s45;/rC:-4.4022,-.9922,0;-5.3923,1.7116,0;-5.3867,-1.1678,0;-6.2574,1.2099,0;-1.4313,6.4987,0;-2.3593,6.1247,0;.0098,4.2697,0;1.0824,5.6457,0;-.6386,5.8864,0;-.7779,4.8904,0;-1.7073,4.5065,0;.2884,6.2616,0;-2.4973,5.1286,0;.9431,4.6497,0;-3.7609,-.2249,0;-3.8789,2.389,0;-4.4072,1.5399,0;-3.7629,.7751,0;-9.5169,.3309,0;-1.8445,3.5159,0;-8.8566,1.8122,0;-6.2537,-.6695,0;-2.9081,2.149,0;-2.8364,1.1515,0;-.8675,.4975,0;-8.1148,1.1415,0;;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;-6.5975,.2695,0;.4255,7.2522,0;1.2132,2.441,0;-2.4473,-1.3237,0;3.2505,3.9508,0;-1.4629,-1.1481,0;-10.1866,-.4117,0;-1.0553,2.9018,0;-9.7235,1.311,0;-8.518,.2261,0;-7.2388,-.4978,0;0,2.0104,0;-3.4248,4.7548,0;1.1236,-1.3417,0;2.5912,.7997,0;2.3239,3.5747,0;-2.7709,3.1395,0;-1.852,1.3271,0;-1.3628,6.994,0;-2.7534,6.4324,0;-.0601,3.7746,0;1.5456,5.834,0;-3.2907,-.395,0;-4.0671,2.8522,0;-9.1503,2.2168,0;-8.4846,2.1464,0;-6.4237,-1.1397,0;-2.4084,2.1325,0;-2.6977,.6712,0;-1.36,.5838,0;-7.8209,1.546,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;-1.0404,1.9719,0;.9208,7.1836,0;-.0698,7.3207,0;.494,7.7475,0;1.6824,2.2682,0;.744,2.6139,0;1.3861,2.9102,0;-2.5351,-.8314,0;-2.3595,-1.8159,0;-2.9396,-1.4114,0;3.0624,4.4141,0;3.4386,3.4876,0;3.7137,4.1389,0;-1.1407,-1.5305,0;-3.8185,5.063,0;.9521,-1.8113,0;2.9122,.4164,0;
Duplicates	DB04408_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04408_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04408_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04408_p0.sdf