CompChem-Database: compound details

CompChem-Database: details for selected entry

DB05129_p0 (5348)

Formula C₃₃H₃₅NO₁₃

MW 653.64

InChIKey MGQRRMONVLMKJL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 82

Number_Heavy_Atoms 47

Number_Rings 7

Number_Bonds 88

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 10

ONatoms 14

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 14

Lipinski_Violations 2

XLogP3 0

XLogP 1.19

logP 2.4266

PSA 213.51

MR 167.039

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -472.53394

PM7_Total_Energy_ev -8550.02611

PM7_Electronic_Energy_ev -95986.48262

PM7_Dipole_Debye 4.92982

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.605

PM7_LUMO_Energy_ev -1.644

PM7_COSMO_Area_square_ang 538.88

PM7_COSMO_Volue_cubic_ang 720.28

PM7_Electron_Affinity_ev 1.644

PM7_Ionization_Energy_ev 8.605

PM7_Energy_Gap_ev 6.961

PM7_Global_Hardness_ev 3.4805

PM7_Global_Softness_ev 0.28731504094239335

PM7_Chemical_Potential_ev -5.1245

PM7_Electronigativity_ev 5.1245

PM7_Back_Donation_Energy_ev -0.870125

PM7_Electrophilicity_ev 3.77251835224824

OPENEYE_Name 3-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3-[(2~{R},3~{R},4~{R},5~{S},6~{R})-3-amino-5-hydroxy-4-methoxy-6-methyl-tetrahydropyran-2-yl]oxy-4,5-dihydroxy-4,6-dimethyl-tetrahydropyran-2-yl]oxy-8-hydroxy-15-methyl-11,18-dioxapentacyclo[10.6.2.0^{2,7}.0^{9,19}.0^{16,20}]icosa-1(19),2(7),3,5,8,12(20),13,15-octaene-10,17-dione

SMILES c1cc2c(c3c4c5c(c(ccc5oc(=O)c4c2O)C)c(=O)o3)c(c1)OC6C(C(C(C(O6)C)O)(C)O)OC7C(C(C(C(O7)C)O)OC)N

Canonical_SMILES CO[C@@H]1[C@@H](N)[C@H](O[C@@H]([C@@H]1O)C)O[C@H]1[C@@H](O[C@@H]([C@@H]([C@]1(C)O)O)C)Oc1cccc2c1c1oc(=O)c3c4c1c(c2O)c(=O)oc4ccc3C

InChI 1/C33H35NO13/c1-11-9-10-16-19-17(11)29(38)46-25-18-14(24(36)21(20(19)25)30(39)44-16)7-6-8-15(18)45-32-28(33(4,40)27(37)13(3)43-32)47-31-22(34)26(41-5)23(35)12(2)42-31/h6-10,12-13,22-23,26-28,31-32,35-37,40H,34H2,1-5H3

InChI_3D 1S/C33H35NO13/c1-11-9-10-16-19-17(11)29(38)46-25-18-14(24(36)21(20(19)25)30(39)44-16)7-6-8-15(18)45-32-28(33(4,40)27(37)13(3)43-32)47-31-22(34)26(41-5)23(35)12(2)42-31/h6-10,12-13,22-23,26-28,31-32,35-37,40H,34H2,1-5H3/t12-,13-,22-,23+,26-,27+,28+,31-,32+,33+/m1/s1

AuxInfo 1/0/N:29,30,31,32,33,1,2,5,3,4,12,24,25,6,15,13,10,7,8,9,11,19,21,16,14,20,22,23,17,18,26,27,28,34,42,41,43,35,36,44,47,39,40,37,45,38,46/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;d6;;s8;s8;s9;s3d10;s4d8;s7d9;d5s7;s6d11;s10;s11;;s19;s20;;;s21;s22;s19;s23;s22s23;s12;s24;s25;s28;;s19;d17;d18;s13s18;s14s17;s24s26;s25s27;s16;s21;s22;s28;s15s27;s23s26;s20s33;s1;s2;s3;s4;s5;s19;s20;s21;s22;s23;s24;s25;s26;s27;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s41;s42;s43;s44;/rC:;.8722,-.5039,0;6.0957,2.5573,0;6.1038,1.5444,0;.0015,1.0096,0;1.744,.0051,0;1.743,1.0139,0;4.3489,1.5292,0;3.4835,1.0215,0;4.3419,2.5344,0;3.4878,.0101,0;5.209,3.0555,0;5.2324,1.0319,0;2.6098,1.5194,0;.87,1.5131,0;2.6168,-.4964,0;3.4625,3.0297,0;4.3653,-.49,0;1.0858,6.6749,0;1.4287,7.6143,0;2.4127,7.7928,0;-1.9783,3.4172,0;-.6481,4.5312,0;3.0604,7.024,0;-1.3329,2.6466,0;1.7335,5.9062,0;-.0027,3.7605,0;-1.6326,4.3556,0;5.1944,4.0554,0;4.581,6.158,0;-2.851,1.776,0;-1.6326,6.1056,0;1.4206,10.3643,0;-.4298,7.5499,0;3.4516,4.0296,0;4.3708,-1.49,0;5.239,.0208,0;2.6009,2.5193,0;2.724,6.0768,0;-.3418,2.8143,0;2.6194,-1.4964,0;3.9257,8.6722,0;-2.8428,3.9197,0;-3.3554,4.6628,0;.8648,3.2631,0;.2179,5.0312,0;1.4236,9.3643,0;-.4332,-.2496,0;.8733,-1.0039,0;6.5262,2.8116,0;6.5388,1.2979,0;-.4315,1.2595,0;.7648,6.2916,0;.9362,7.7007,0;2.2399,8.262,0;-2.3004,3.0348,0;-.8196,5.0008,0;3.3802,7.4083,0;-1.1642,2.1759,0;1.9036,5.436,0;.3183,4.1439,0;4.6944,4.0481,0;5.6943,4.0627,0;5.1871,4.5553,0;4.8285,6.5925,0;4.3336,5.7235,0;5.0155,5.9106,0;-3.0997,2.2097,0;-2.6022,1.3423,0;-3.2847,1.5273,0;-1.1326,6.1056,0;-2.1326,6.1056,0;-1.6326,6.6056,0;.9206,10.3629,0;1.9206,10.3658,0;1.4192,10.8643,0;-.4298,8.0499,0;-.8628,7.2999,0;3.0531,-1.7453,0;3.9242,9.1722,0;-3.2766,3.671,0;-3.5255,5.133,0;

Duplicates DB05129_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05129_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05129_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05129_p0.sdf

Formula	C₃₃H₃₅NO₁₃
MW	653.64
InChIKey	MGQRRMONVLMKJL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	82
Number_Heavy_Atoms	47
Number_Rings	7
Number_Bonds	88
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	10
ONatoms	14
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	14
Lipinski_Violations	2
XLogP3	0
XLogP	1.19
logP	2.4266
PSA	213.51
MR	167.039
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-472.53394
PM7_Total_Energy_ev	-8550.02611
PM7_Electronic_Energy_ev	-95986.48262
PM7_Dipole_Debye	4.92982
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.605
PM7_LUMO_Energy_ev	-1.644
PM7_COSMO_Area_square_ang	538.88
PM7_COSMO_Volue_cubic_ang	720.28
PM7_Electron_Affinity_ev	1.644
PM7_Ionization_Energy_ev	8.605
PM7_Energy_Gap_ev	6.961
PM7_Global_Hardness_ev	3.4805
PM7_Global_Softness_ev	0.28731504094239335
PM7_Chemical_Potential_ev	-5.1245
PM7_Electronigativity_ev	5.1245
PM7_Back_Donation_Energy_ev	-0.870125
PM7_Electrophilicity_ev	3.77251835224824
OPENEYE_Name	3-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3-[(2~{R},3~{R},4~{R},5~{S},6~{R})-3-amino-5-hydroxy-4-methoxy-6-methyl-tetrahydropyran-2-yl]oxy-4,5-dihydroxy-4,6-dimethyl-tetrahydropyran-2-yl]oxy-8-hydroxy-15-methyl-11,18-dioxapentacyclo[10.6.2.0^{2,7}.0^{9,19}.0^{16,20}]icosa-1(19),2(7),3,5,8,12(20),13,15-octaene-10,17-dione
SMILES	c1cc2c(c3c4c5c(c(ccc5oc(=O)c4c2O)C)c(=O)o3)c(c1)OC6C(C(C(C(O6)C)O)(C)O)OC7C(C(C(C(O7)C)O)OC)N
Canonical_SMILES	CO[C@@H]1[C@@H](N)[C@H](O[C@@H]([C@@H]1O)C)O[C@H]1[C@@H](O[C@@H]([C@@H]([C@]1(C)O)O)C)Oc1cccc2c1c1oc(=O)c3c4c1c(c2O)c(=O)oc4ccc3C
InChI	1/C33H35NO13/c1-11-9-10-16-19-17(11)29(38)46-25-18-14(24(36)21(20(19)25)30(39)44-16)7-6-8-15(18)45-32-28(33(4,40)27(37)13(3)43-32)47-31-22(34)26(41-5)23(35)12(2)42-31/h6-10,12-13,22-23,26-28,31-32,35-37,40H,34H2,1-5H3
InChI_3D	1S/C33H35NO13/c1-11-9-10-16-19-17(11)29(38)46-25-18-14(24(36)21(20(19)25)30(39)44-16)7-6-8-15(18)45-32-28(33(4,40)27(37)13(3)43-32)47-31-22(34)26(41-5)23(35)12(2)42-31/h6-10,12-13,22-23,26-28,31-32,35-37,40H,34H2,1-5H3/t12-,13-,22-,23+,26-,27+,28+,31-,32+,33+/m1/s1
AuxInfo	1/0/N:29,30,31,32,33,1,2,5,3,4,12,24,25,6,15,13,10,7,8,9,11,19,21,16,14,20,22,23,17,18,26,27,28,34,42,41,43,35,36,44,47,39,40,37,45,38,46/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;d6;;s8;s8;s9;s3d10;s4d8;s7d9;d5s7;s6d11;s10;s11;;s19;s20;;;s21;s22;s19;s23;s22s23;s12;s24;s25;s28;;s19;d17;d18;s13s18;s14s17;s24s26;s25s27;s16;s21;s22;s28;s15s27;s23s26;s20s33;s1;s2;s3;s4;s5;s19;s20;s21;s22;s23;s24;s25;s26;s27;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s41;s42;s43;s44;/rC:;.8722,-.5039,0;6.0957,2.5573,0;6.1038,1.5444,0;.0015,1.0096,0;1.744,.0051,0;1.743,1.0139,0;4.3489,1.5292,0;3.4835,1.0215,0;4.3419,2.5344,0;3.4878,.0101,0;5.209,3.0555,0;5.2324,1.0319,0;2.6098,1.5194,0;.87,1.5131,0;2.6168,-.4964,0;3.4625,3.0297,0;4.3653,-.49,0;1.0858,6.6749,0;1.4287,7.6143,0;2.4127,7.7928,0;-1.9783,3.4172,0;-.6481,4.5312,0;3.0604,7.024,0;-1.3329,2.6466,0;1.7335,5.9062,0;-.0027,3.7605,0;-1.6326,4.3556,0;5.1944,4.0554,0;4.581,6.158,0;-2.851,1.776,0;-1.6326,6.1056,0;1.4206,10.3643,0;-.4298,7.5499,0;3.4516,4.0296,0;4.3708,-1.49,0;5.239,.0208,0;2.6009,2.5193,0;2.724,6.0768,0;-.3418,2.8143,0;2.6194,-1.4964,0;3.9257,8.6722,0;-2.8428,3.9197,0;-3.3554,4.6628,0;.8648,3.2631,0;.2179,5.0312,0;1.4236,9.3643,0;-.4332,-.2496,0;.8733,-1.0039,0;6.5262,2.8116,0;6.5388,1.2979,0;-.4315,1.2595,0;.7648,6.2916,0;.9362,7.7007,0;2.2399,8.262,0;-2.3004,3.0348,0;-.8196,5.0008,0;3.3802,7.4083,0;-1.1642,2.1759,0;1.9036,5.436,0;.3183,4.1439,0;4.6944,4.0481,0;5.6943,4.0627,0;5.1871,4.5553,0;4.8285,6.5925,0;4.3336,5.7235,0;5.0155,5.9106,0;-3.0997,2.2097,0;-2.6022,1.3423,0;-3.2847,1.5273,0;-1.1326,6.1056,0;-2.1326,6.1056,0;-1.6326,6.6056,0;.9206,10.3629,0;1.9206,10.3658,0;1.4192,10.8643,0;-.4298,8.0499,0;-.8628,7.2999,0;3.0531,-1.7453,0;3.9242,9.1722,0;-3.2766,3.671,0;-3.5255,5.133,0;
Duplicates	DB05129_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05129_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05129_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05129_p0.sdf