CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196918 (2539767)

Formula C₃₃H₃₄N₄O₇

MW 598.65

InChIKey UAOUAHJLMGZTGH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 78

Number_Heavy_Atoms 44

Number_Rings 8

Number_Bonds 85

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 11

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 1.32

logP 2.1529

PSA 149.8

MR 171.734

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -138.17807

PM7_Total_Energy_ev -7321.07401

PM7_Electronic_Energy_ev -84108.71056

PM7_Dipole_Debye 2.82942

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.031

PM7_LUMO_Energy_ev -0.306

PM7_COSMO_Area_square_ang 501.69

PM7_COSMO_Volue_cubic_ang 677.79

PM7_Electron_Affinity_ev 0.306

PM7_Ionization_Energy_ev 8.031

PM7_Energy_Gap_ev 7.725

PM7_Global_Hardness_ev 3.8625

PM7_Global_Softness_ev 0.2588996763754045

PM7_Chemical_Potential_ev -4.1685

PM7_Electronigativity_ev 4.1685

PM7_Back_Donation_Energy_ev -0.965625

PM7_Electrophilicity_ev 2.2493711650485437

OPENEYE_Name (1~{Z},4~{R},5~{S},7~{R},14~{S},15~{R},16~{R},19~{Z})-11,14,16-trihydroxy-5-(hydroxymethyl)-15-methoxy-6,6,21,21-tetramethyl-3,7,18,23-tetrazaoctacyclo[16.13.0.0^{3,16}.0^{4,7}.0^{4,14}.0^{8,13}.0^{22,30}.0^{24,29}]hentriaconta-1(31),8(13),9,11,19,22(30),24,26,28-nonaene-2,17-dione

SMILES c1ccc2c(c1)c3c([nH]2)C(C=CN4C(=C3)C(=O)N5C(C4=O)(C(C6(C57C(C(N7c8c6cc(cc8)O)(C)C)CO)O)OC)O)(C)C

Canonical_SMILES CO[C@H]1[C@@]2(O)C(=O)N3C=CC(C)(C)c4c(C=C3C(=O)N2[C@@]23[C@@]1(O)c1cc(O)ccc1N3C([C@@H]2CO)(C)C)c1ccccc1[nH]4

InChI 1/C33H34N4O7/c1-29(2)12-13-35-23(15-19-18-8-6-7-9-21(18)34-25(19)29)26(40)37-32(43,28(35)41)27(44-5)31(42)20-14-17(39)10-11-22(20)36-30(3,4)24(16-38)33(31,36)37/h6-15,24,27,34,38-39,42-43H,16H2,1-5H3

InChI_3D 1S/C33H34N4O7/c1-29(2)12-13-35-23(15-19-18-8-6-7-9-21(18)34-25(19)29)26(40)37-32(43,28(35)41)27(44-5)31(42)20-14-17(39)10-11-22(20)36-30(3,4)24(16-38)33(31,36)37/h6-15,24,27,34,38-39,42-43H,16H2,1-5H3/b13-12-,23-15-/t24-,27+,31+,32+,33+/m0/s1

AuxInfo 1/0/N:28,29,30,31,32,1,2,3,4,6,5,16,17,7,15,33,13,8,9,10,11,12,18,21,14,19,22,20,24,27,23,25,26,34,36,35,37,43,40,38,39,41,42,44/E:(1,2)(3,4)/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;s8;s7;d4s8;s5d10;s6d7;d9;s9;;w16;w15;s18;;;;s10s22;s14s16;s20s22;s21s23;s21;s24;s24;s27;s27;;s21;s11s14;s12s26s27;s17s18s20;s19s25s26;d19;d20;s13;s23;s25;s33;s22s32;s1;s2;s3;s4;s5;s6;s7;s15;s16;s17;s21;s22;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s34;s40;s41;s42;s43;/rC:;-.5,-.866,0;1,0,0;0,-1.7321,0;6.2867,4.5856,0;7.2202,4.944,0;7.841,3.327,0;1.5,-.866,0;2.4781,-1.0739,0;6.9074,2.9686,0;1,-1.7321,0;6.1302,3.5979,0;7.9974,4.3147,0;2.5827,-2.0685,0;3.1075,-.2968,0;4.3543,-2.5933,0;4.9837,-1.8161,0;4.102,-.1923,0;4.2584,.7954,0;5.8127,-.4632,0;4.5844,1.8286,0;6.8078,1.0691,0;6.549,2.035,0;3.3598,-2.6978,0;5.9692,.5245,0;5.5504,2.0874,0;4.3256,2.7945,0;3.987,-4.3315,0;2.5508,-3.2856,0;2.6353,2.3415,0;4.0668,3.7604,0;8.675,1.7858,0;5.0374,.1382,0;1.6691,-2.4752,0;5.2916,3.0533,0;4.8791,-.8216,0;5.192,1.1538,0;3.4813,1.4247,0;6.5899,-1.0925,0;8.931,4.673,0;6.0044,2.8737,0;6.0215,1.5231,0;5.2962,-.8277,0;7.7414,1.4275,0;-.25,.433,0;-1,-.866,0;1.25,.433,0;-.25,-2.1651,0;5.8981,4.9003,0;7.2985,5.4378,0;8.2295,3.0123,0;2.8689,.1426,0;4.5929,-3.0327,0;5.4631,-1.9581,0;4.1015,1.6991,0;7.0348,.6236,0;4.4538,-4.1524,0;3.5202,-4.5107,0;4.1662,-4.7983,0;2.8447,-3.6901,0;2.2569,-2.8811,0;2.1463,-3.5795,0;2.7647,1.8586,0;2.5058,2.8245,0;2.1523,2.2121,0;3.5838,3.631,0;4.5498,3.8898,0;3.9374,4.2434,0;8.8542,1.3191,0;8.4958,2.2526,0;9.1418,1.965,0;5.5203,.2676,0;4.5544,.0088,0;1.5652,-2.9643,0;9.0092,5.1669,0;6.2314,3.3192,0;6.467,1.7501,0;5.7792,-.9572,0;

Duplicates CHEMBL5196918

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196918.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196918.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196918.sdf

Formula	C₃₃H₃₄N₄O₇
MW	598.65
InChIKey	UAOUAHJLMGZTGH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	78
Number_Heavy_Atoms	44
Number_Rings	8
Number_Bonds	85
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	11
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	1.32
logP	2.1529
PSA	149.8
MR	171.734
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-138.17807
PM7_Total_Energy_ev	-7321.07401
PM7_Electronic_Energy_ev	-84108.71056
PM7_Dipole_Debye	2.82942
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.031
PM7_LUMO_Energy_ev	-0.306
PM7_COSMO_Area_square_ang	501.69
PM7_COSMO_Volue_cubic_ang	677.79
PM7_Electron_Affinity_ev	0.306
PM7_Ionization_Energy_ev	8.031
PM7_Energy_Gap_ev	7.725
PM7_Global_Hardness_ev	3.8625
PM7_Global_Softness_ev	0.2588996763754045
PM7_Chemical_Potential_ev	-4.1685
PM7_Electronigativity_ev	4.1685
PM7_Back_Donation_Energy_ev	-0.965625
PM7_Electrophilicity_ev	2.2493711650485437
OPENEYE_Name	(1~{Z},4~{R},5~{S},7~{R},14~{S},15~{R},16~{R},19~{Z})-11,14,16-trihydroxy-5-(hydroxymethyl)-15-methoxy-6,6,21,21-tetramethyl-3,7,18,23-tetrazaoctacyclo[16.13.0.0^{3,16}.0^{4,7}.0^{4,14}.0^{8,13}.0^{22,30}.0^{24,29}]hentriaconta-1(31),8(13),9,11,19,22(30),24,26,28-nonaene-2,17-dione
SMILES	c1ccc2c(c1)c3c([nH]2)C(C=CN4C(=C3)C(=O)N5C(C4=O)(C(C6(C57C(C(N7c8c6cc(cc8)O)(C)C)CO)O)OC)O)(C)C
Canonical_SMILES	CO[C@H]1[C@@]2(O)C(=O)N3C=CC(C)(C)c4c(C=C3C(=O)N2[C@@]23[C@@]1(O)c1cc(O)ccc1N3C([C@@H]2CO)(C)C)c1ccccc1[nH]4
InChI	1/C33H34N4O7/c1-29(2)12-13-35-23(15-19-18-8-6-7-9-21(18)34-25(19)29)26(40)37-32(43,28(35)41)27(44-5)31(42)20-14-17(39)10-11-22(20)36-30(3,4)24(16-38)33(31,36)37/h6-15,24,27,34,38-39,42-43H,16H2,1-5H3
InChI_3D	1S/C33H34N4O7/c1-29(2)12-13-35-23(15-19-18-8-6-7-9-21(18)34-25(19)29)26(40)37-32(43,28(35)41)27(44-5)31(42)20-14-17(39)10-11-22(20)36-30(3,4)24(16-38)33(31,36)37/h6-15,24,27,34,38-39,42-43H,16H2,1-5H3/b13-12-,23-15-/t24-,27+,31+,32+,33+/m0/s1
AuxInfo	1/0/N:28,29,30,31,32,1,2,3,4,6,5,16,17,7,15,33,13,8,9,10,11,12,18,21,14,19,22,20,24,27,23,25,26,34,36,35,37,43,40,38,39,41,42,44/E:(1,2)(3,4)/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;s8;s7;d4s8;s5d10;s6d7;d9;s9;;w16;w15;s18;;;;s10s22;s14s16;s20s22;s21s23;s21;s24;s24;s27;s27;;s21;s11s14;s12s26s27;s17s18s20;s19s25s26;d19;d20;s13;s23;s25;s33;s22s32;s1;s2;s3;s4;s5;s6;s7;s15;s16;s17;s21;s22;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s34;s40;s41;s42;s43;/rC:;-.5,-.866,0;1,0,0;0,-1.7321,0;6.2867,4.5856,0;7.2202,4.944,0;7.841,3.327,0;1.5,-.866,0;2.4781,-1.0739,0;6.9074,2.9686,0;1,-1.7321,0;6.1302,3.5979,0;7.9974,4.3147,0;2.5827,-2.0685,0;3.1075,-.2968,0;4.3543,-2.5933,0;4.9837,-1.8161,0;4.102,-.1923,0;4.2584,.7954,0;5.8127,-.4632,0;4.5844,1.8286,0;6.8078,1.0691,0;6.549,2.035,0;3.3598,-2.6978,0;5.9692,.5245,0;5.5504,2.0874,0;4.3256,2.7945,0;3.987,-4.3315,0;2.5508,-3.2856,0;2.6353,2.3415,0;4.0668,3.7604,0;8.675,1.7858,0;5.0374,.1382,0;1.6691,-2.4752,0;5.2916,3.0533,0;4.8791,-.8216,0;5.192,1.1538,0;3.4813,1.4247,0;6.5899,-1.0925,0;8.931,4.673,0;6.0044,2.8737,0;6.0215,1.5231,0;5.2962,-.8277,0;7.7414,1.4275,0;-.25,.433,0;-1,-.866,0;1.25,.433,0;-.25,-2.1651,0;5.8981,4.9003,0;7.2985,5.4378,0;8.2295,3.0123,0;2.8689,.1426,0;4.5929,-3.0327,0;5.4631,-1.9581,0;4.1015,1.6991,0;7.0348,.6236,0;4.4538,-4.1524,0;3.5202,-4.5107,0;4.1662,-4.7983,0;2.8447,-3.6901,0;2.2569,-2.8811,0;2.1463,-3.5795,0;2.7647,1.8586,0;2.5058,2.8245,0;2.1523,2.2121,0;3.5838,3.631,0;4.5498,3.8898,0;3.9374,4.2434,0;8.8542,1.3191,0;8.4958,2.2526,0;9.1418,1.965,0;5.5203,.2676,0;4.5544,.0088,0;1.5652,-2.9643,0;9.0092,5.1669,0;6.2314,3.3192,0;6.467,1.7501,0;5.7792,-.9572,0;
Duplicates	CHEMBL5196918
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196918.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196918.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196918.sdf